SimRNA (c) 2009-2024 Genesilico, ver. 3.33
Replica Exchange Monte Carlo Method is SWITCHED ON
10 replicas were ordered
.reading parameteres
setting random seed = 1
initiating replica nr: 1
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/109-0853ced1/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/109-0853ced1/inputs/seq.fa: 1
curr_seq: _GCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGC
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 109 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: 550
n_atoms_counter: 550
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..........(((((.........(((........))).........)))))....((((((...))))))(((((((((..................))))))))).._
nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 14, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 13, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 12, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 11, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 10, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 58, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 57, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 79, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 78, chain1: 0, <---> nucl2: 99, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 99
nucl1: 77, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 76, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 75, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 74, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 73, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 72, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 71, chain1: 0, <---> nucl2: 106, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.900
successfully initiated
initiating replica nr: 2
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/109-0853ced1/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/109-0853ced1/inputs/seq.fa: 1
curr_seq: _GCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGC
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 109 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: 550
n_atoms_counter: 550
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..........(((((.........(((........))).........)))))....((((((...))))))(((((((((..................))))))))).._
nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 14, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 13, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 12, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 11, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 10, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 58, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 57, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 79, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 78, chain1: 0, <---> nucl2: 99, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 99
nucl1: 77, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 76, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 75, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 74, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 73, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 72, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 71, chain1: 0, <---> nucl2: 106, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.950
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/109-0853ced1/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/109-0853ced1/inputs/seq.fa: 1
curr_seq: _GCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGC
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 109 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: 550
n_atoms_counter: 550
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..........(((((.........(((........))).........)))))....((((((...))))))(((((((((..................))))))))).._
nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 14, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 13, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 12, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 11, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 10, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 58, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 57, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 79, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 78, chain1: 0, <---> nucl2: 99, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 99
nucl1: 77, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 76, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 75, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 74, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 73, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 72, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 71, chain1: 0, <---> nucl2: 106, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.000
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/109-0853ced1/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/109-0853ced1/inputs/seq.fa: 1
curr_seq: _GCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGC
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 109 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: 550
n_atoms_counter: 550
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..........(((((.........(((........))).........)))))....((((((...))))))(((((((((..................))))))))).._
nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 14, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 13, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 12, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 11, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 10, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 58, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 57, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 79, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 78, chain1: 0, <---> nucl2: 99, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 99
nucl1: 77, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 76, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 75, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 74, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 73, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 72, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 71, chain1: 0, <---> nucl2: 106, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.050
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/109-0853ced1/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/109-0853ced1/inputs/seq.fa: 1
curr_seq: _GCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGC
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 109 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: 550
n_atoms_counter: 550
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..........(((((.........(((........))).........)))))....((((((...))))))(((((((((..................))))))))).._
nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 14, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 13, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 12, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 11, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 10, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 58, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 57, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 79, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 78, chain1: 0, <---> nucl2: 99, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 99
nucl1: 77, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 76, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 75, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 74, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 73, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 72, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 71, chain1: 0, <---> nucl2: 106, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.100
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/109-0853ced1/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/109-0853ced1/inputs/seq.fa: 1
curr_seq: _GCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGC
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 109 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: 550
n_atoms_counter: 550
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..........(((((.........(((........))).........)))))....((((((...))))))(((((((((..................))))))))).._
nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 14, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 13, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 12, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 11, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 10, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 58, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 57, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 79, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 78, chain1: 0, <---> nucl2: 99, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 99
nucl1: 77, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 76, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 75, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 74, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 73, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 72, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 71, chain1: 0, <---> nucl2: 106, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.150
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/109-0853ced1/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/109-0853ced1/inputs/seq.fa: 1
curr_seq: _GCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGC
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 109 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: 550
n_atoms_counter: 550
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..........(((((.........(((........))).........)))))....((((((...))))))(((((((((..................))))))))).._
nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 14, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 13, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 12, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 11, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 10, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 58, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 57, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 79, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 78, chain1: 0, <---> nucl2: 99, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 99
nucl1: 77, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 76, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 75, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 74, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 73, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 72, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 71, chain1: 0, <---> nucl2: 106, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.200
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/109-0853ced1/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/109-0853ced1/inputs/seq.fa: 1
curr_seq: _GCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGC
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 109 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: 550
n_atoms_counter: 550
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..........(((((.........(((........))).........)))))....((((((...))))))(((((((((..................))))))))).._
nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 14, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 13, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 12, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 11, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 10, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 58, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 57, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 79, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 78, chain1: 0, <---> nucl2: 99, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 99
nucl1: 77, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 76, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 75, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 74, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 73, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 72, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 71, chain1: 0, <---> nucl2: 106, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.250
successfully initiated
initiating replica nr: 9
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/109-0853ced1/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/109-0853ced1/inputs/seq.fa: 1
curr_seq: _GCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGC
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 109 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: 550
n_atoms_counter: 550
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..........(((((.........(((........))).........)))))....((((((...))))))(((((((((..................))))))))).._
nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 14, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 13, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 12, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 11, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 10, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 58, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 57, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 79, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 78, chain1: 0, <---> nucl2: 99, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 99
nucl1: 77, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 76, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 75, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 74, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 73, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 72, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 71, chain1: 0, <---> nucl2: 106, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.300
successfully initiated
initiating replica nr: 10
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/109-0853ced1/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/109-0853ced1/inputs/seq.fa: 1
curr_seq: _GCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGC_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GCUAAUGAGCCACAUACCUACCCAAGGUGAAAGCUCCUUCUCUCGCAAUGUGUAACUCAUGAUUCUCAUGACCCCUGGUUGGAGAGAUCCGGACUAGGAGCCAGGGGGC
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 109 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: 550
n_atoms_counter: 550
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..........(((((.........(((........))).........)))))....((((((...))))))(((((((((..................))))))))).._
nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35
nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 14, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 13, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 12, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 11, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 10, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 61, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 60, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 59, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 58, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 57, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 56, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 79, chain1: 0, <---> nucl2: 98, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 98
nucl1: 78, chain1: 0, <---> nucl2: 99, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 99
nucl1: 77, chain1: 0, <---> nucl2: 100, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 100
nucl1: 76, chain1: 0, <---> nucl2: 101, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 101
nucl1: 75, chain1: 0, <---> nucl2: 102, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 102
nucl1: 74, chain1: 0, <---> nucl2: 103, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 103
nucl1: 73, chain1: 0, <---> nucl2: 104, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 104
nucl1: 72, chain1: 0, <---> nucl2: 105, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 105
nucl1: 71, chain1: 0, <---> nucl2: 106, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 109.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 10
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: 1374.185378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 1374.185378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.149819 (E_RNA)
where:
Base-Base interactions energy: -13.693
where: short stacking energy: -13.693
Base-Backbone interact. energy: -0.000
local terms energy: -424.456532
where:
bonds (distance) C4'-P energy: -105.902
bonds (distance) P-C4' energy: -98.412
flat angles C4'-P-C4' energy: -80.031
flat angles P-C4'-P energy: -91.546
tors. eta vs tors. theta energy: -48.566
Dist. restrs. and SS energy: 1812.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 1374.185378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 1374.185378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.149819 (E_RNA)
where:
Base-Base interactions energy: -13.693
where: short stacking energy: -13.693
Base-Backbone interact. energy: -0.000
local terms energy: -424.456532
where:
bonds (distance) C4'-P energy: -105.902
bonds (distance) P-C4' energy: -98.412
flat angles C4'-P-C4' energy: -80.031
flat angles P-C4'-P energy: -91.546
tors. eta vs tors. theta energy: -48.566
Dist. restrs. and SS energy: 1812.335 (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: 1
Temperature: 1.000000
Total energy: 1374.185378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 1374.185378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.149819 (E_RNA)
where:
Base-Base interactions energy: -13.693
where: short stacking energy: -13.693
Base-Backbone interact. energy: -0.000
local terms energy: -424.456532
where:
bonds (distance) C4'-P energy: -105.902
bonds (distance) P-C4' energy: -98.412
flat angles C4'-P-C4' energy: -80.031
flat angles P-C4'-P energy: -91.546
tors. eta vs tors. theta energy: -48.566
Dist. restrs. and SS energy: 1812.335 (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: 1
Temperature: 1.050000
Total energy: 1374.185378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 1374.185378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.149819 (E_RNA)
where:
Base-Base interactions energy: -13.693
where: short stacking energy: -13.693
Base-Backbone interact. energy: -0.000
local terms energy: -424.456532
where:
bonds (distance) C4'-P energy: -105.902
bonds (distance) P-C4' energy: -98.412
flat angles C4'-P-C4' energy: -80.031
flat angles P-C4'-P energy: -91.546
tors. eta vs tors. theta energy: -48.566
Dist. restrs. and SS energy: 1812.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 1374.185378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 1374.185378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.149819 (E_RNA)
where:
Base-Base interactions energy: -13.693
where: short stacking energy: -13.693
Base-Backbone interact. energy: -0.000
local terms energy: -424.456532
where:
bonds (distance) C4'-P energy: -105.902
bonds (distance) P-C4' energy: -98.412
flat angles C4'-P-C4' energy: -80.031
flat angles P-C4'-P energy: -91.546
tors. eta vs tors. theta energy: -48.566
Dist. restrs. and SS energy: 1812.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 1374.185378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 1374.185378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.149819 (E_RNA)
where:
Base-Base interactions energy: -13.693
where: short stacking energy: -13.693
Base-Backbone interact. energy: -0.000
local terms energy: -424.456532
where:
bonds (distance) C4'-P energy: -105.902
bonds (distance) P-C4' energy: -98.412
flat angles C4'-P-C4' energy: -80.031
flat angles P-C4'-P energy: -91.546
tors. eta vs tors. theta energy: -48.566
Dist. restrs. and SS energy: 1812.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 1374.185378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 1374.185378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.149819 (E_RNA)
where:
Base-Base interactions energy: -13.693
where: short stacking energy: -13.693
Base-Backbone interact. energy: -0.000
local terms energy: -424.456532
where:
bonds (distance) C4'-P energy: -105.902
bonds (distance) P-C4' energy: -98.412
flat angles C4'-P-C4' energy: -80.031
flat angles P-C4'-P energy: -91.546
tors. eta vs tors. theta energy: -48.566
Dist. restrs. and SS energy: 1812.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 1374.185378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 1374.185378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.149819 (E_RNA)
where:
Base-Base interactions energy: -13.693
where: short stacking energy: -13.693
Base-Backbone interact. energy: -0.000
local terms energy: -424.456532
where:
bonds (distance) C4'-P energy: -105.902
bonds (distance) P-C4' energy: -98.412
flat angles C4'-P-C4' energy: -80.031
flat angles P-C4'-P energy: -91.546
tors. eta vs tors. theta energy: -48.566
Dist. restrs. and SS energy: 1812.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 1374.185378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 1374.185378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.149819 (E_RNA)
where:
Base-Base interactions energy: -13.693
where: short stacking energy: -13.693
Base-Backbone interact. energy: -0.000
local terms energy: -424.456532
where:
bonds (distance) C4'-P energy: -105.902
bonds (distance) P-C4' energy: -98.412
flat angles C4'-P-C4' energy: -80.031
flat angles P-C4'-P energy: -91.546
tors. eta vs tors. theta energy: -48.566
Dist. restrs. and SS energy: 1812.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 1374.185378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 1374.185378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.149819 (E_RNA)
where:
Base-Base interactions energy: -13.693
where: short stacking energy: -13.693
Base-Backbone interact. energy: -0.000
local terms energy: -424.456532
where:
bonds (distance) C4'-P energy: -105.902
bonds (distance) P-C4' energy: -98.412
flat angles C4'-P-C4' energy: -80.031
flat angles P-C4'-P energy: -91.546
tors. eta vs tors. theta energy: -48.566
Dist. restrs. and SS energy: 1812.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -901.726398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.726398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.045088 (E_RNA)
where:
Base-Base interactions energy: -577.515
where: short stacking energy: -276.279
Base-Backbone interact. energy: -0.466
local terms energy: -332.063466
where:
bonds (distance) C4'-P energy: -67.882
bonds (distance) P-C4' energy: -58.164
flat angles C4'-P-C4' energy: -76.804
flat angles P-C4'-P energy: -50.669
tors. eta vs tors. theta energy: -78.545
Dist. restrs. and SS energy: 8.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -738.688475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.688475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.356568 (E_RNA)
where:
Base-Base interactions energy: -456.713
where: short stacking energy: -223.046
Base-Backbone interact. energy: -0.980
local terms energy: -301.664305
where:
bonds (distance) C4'-P energy: -60.034
bonds (distance) P-C4' energy: -74.994
flat angles C4'-P-C4' energy: -69.632
flat angles P-C4'-P energy: -43.485
tors. eta vs tors. theta energy: -53.520
Dist. restrs. and SS energy: 20.668 (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: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -728.220705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.220705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.922968 (E_RNA)
where:
Base-Base interactions energy: -454.249
where: short stacking energy: -214.208
Base-Backbone interact. energy: 0.199
local terms energy: -285.872745
where:
bonds (distance) C4'-P energy: -66.930
bonds (distance) P-C4' energy: -68.510
flat angles C4'-P-C4' energy: -65.743
flat angles P-C4'-P energy: -40.315
tors. eta vs tors. theta energy: -44.375
Dist. restrs. and SS energy: 11.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -617.660672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.660672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.982795 (E_RNA)
where:
Base-Base interactions energy: -374.608
where: short stacking energy: -160.736
Base-Backbone interact. energy: 0.185
local terms energy: -250.559583
where:
bonds (distance) C4'-P energy: -64.320
bonds (distance) P-C4' energy: -74.272
flat angles C4'-P-C4' energy: -45.527
flat angles P-C4'-P energy: -37.265
tors. eta vs tors. theta energy: -29.176
Dist. restrs. and SS energy: 7.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -628.263969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.263969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.957971 (E_RNA)
where:
Base-Base interactions energy: -394.702
where: short stacking energy: -173.727
Base-Backbone interact. energy: 1.371
local terms energy: -246.627210
where:
bonds (distance) C4'-P energy: -63.931
bonds (distance) P-C4' energy: -46.162
flat angles C4'-P-C4' energy: -67.661
flat angles P-C4'-P energy: -35.310
tors. eta vs tors. theta energy: -33.563
Dist. restrs. and SS energy: 11.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -617.382419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.382419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.855226 (E_RNA)
where:
Base-Base interactions energy: -384.970
where: short stacking energy: -173.212
Base-Backbone interact. energy: -0.817
local terms energy: -253.068900
where:
bonds (distance) C4'-P energy: -55.203
bonds (distance) P-C4' energy: -64.859
flat angles C4'-P-C4' energy: -60.106
flat angles P-C4'-P energy: -40.491
tors. eta vs tors. theta energy: -32.411
Dist. restrs. and SS energy: 21.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -603.138828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.138828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.826174 (E_RNA)
where:
Base-Base interactions energy: -404.266
where: short stacking energy: -175.778
Base-Backbone interact. energy: 0.639
local terms energy: -211.199878
where:
bonds (distance) C4'-P energy: -36.854
bonds (distance) P-C4' energy: -68.404
flat angles C4'-P-C4' energy: -56.867
flat angles P-C4'-P energy: -23.003
tors. eta vs tors. theta energy: -26.071
Dist. restrs. and SS energy: 11.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -490.583819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.583819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.467408 (E_RNA)
where:
Base-Base interactions energy: -301.399
where: short stacking energy: -114.413
Base-Backbone interact. energy: -1.318
local terms energy: -200.750494
where:
bonds (distance) C4'-P energy: -45.244
bonds (distance) P-C4' energy: -56.908
flat angles C4'-P-C4' energy: -54.896
flat angles P-C4'-P energy: -23.754
tors. eta vs tors. theta energy: -19.948
Dist. restrs. and SS energy: 12.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -659.814052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.814052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.442321 (E_RNA)
where:
Base-Base interactions energy: -455.148
where: short stacking energy: -191.362
Base-Backbone interact. energy: 4.165
local terms energy: -221.459483
where:
bonds (distance) C4'-P energy: -57.555
bonds (distance) P-C4' energy: -63.384
flat angles C4'-P-C4' energy: -40.467
flat angles P-C4'-P energy: -23.929
tors. eta vs tors. theta energy: -36.124
Dist. restrs. and SS energy: 12.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -535.580536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.580536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.128417 (E_RNA)
where:
Base-Base interactions energy: -363.317
where: short stacking energy: -153.845
Base-Backbone interact. energy: -0.770
local terms energy: -185.041073
where:
bonds (distance) C4'-P energy: -45.653
bonds (distance) P-C4' energy: -53.474
flat angles C4'-P-C4' energy: -40.589
flat angles P-C4'-P energy: -23.605
tors. eta vs tors. theta energy: -21.720
Dist. restrs. and SS energy: 13.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -949.508291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.508291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.459407 (E_RNA)
where:
Base-Base interactions energy: -628.277
where: short stacking energy: -286.916
Base-Backbone interact. energy: -1.548
local terms energy: -324.634125
where:
bonds (distance) C4'-P energy: -69.903
bonds (distance) P-C4' energy: -62.340
flat angles C4'-P-C4' energy: -63.068
flat angles P-C4'-P energy: -47.441
tors. eta vs tors. theta energy: -81.883
Dist. restrs. and SS energy: 4.951 (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: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -909.687593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.687593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.835030 (E_RNA)
where:
Base-Base interactions energy: -597.943
where: short stacking energy: -280.359
Base-Backbone interact. energy: -2.078
local terms energy: -316.813927
where:
bonds (distance) C4'-P energy: -59.210
bonds (distance) P-C4' energy: -70.219
flat angles C4'-P-C4' energy: -74.600
flat angles P-C4'-P energy: -48.192
tors. eta vs tors. theta energy: -64.593
Dist. restrs. and SS energy: 7.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -762.377988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.377988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.859450 (E_RNA)
where:
Base-Base interactions energy: -478.815
where: short stacking energy: -232.000
Base-Backbone interact. energy: -1.158
local terms energy: -289.886351
where:
bonds (distance) C4'-P energy: -56.778
bonds (distance) P-C4' energy: -61.659
flat angles C4'-P-C4' energy: -67.541
flat angles P-C4'-P energy: -35.557
tors. eta vs tors. theta energy: -68.352
Dist. restrs. and SS energy: 7.481 (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: 4
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -740.373061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.373061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.776368 (E_RNA)
where:
Base-Base interactions energy: -458.162
where: short stacking energy: -228.517
Base-Backbone interact. energy: -0.860
local terms energy: -291.754709
where:
bonds (distance) C4'-P energy: -68.568
bonds (distance) P-C4' energy: -74.787
flat angles C4'-P-C4' energy: -60.959
flat angles P-C4'-P energy: -34.324
tors. eta vs tors. theta energy: -53.117
Dist. restrs. and SS energy: 10.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -669.371824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.371824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.605806 (E_RNA)
where:
Base-Base interactions energy: -421.373
where: short stacking energy: -192.868
Base-Backbone interact. energy: -0.878
local terms energy: -260.355122
where:
bonds (distance) C4'-P energy: -58.721
bonds (distance) P-C4' energy: -64.853
flat angles C4'-P-C4' energy: -65.375
flat angles P-C4'-P energy: -35.011
tors. eta vs tors. theta energy: -36.395
Dist. restrs. and SS energy: 13.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -737.814161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.814161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.682624 (E_RNA)
where:
Base-Base interactions energy: -494.415
where: short stacking energy: -216.576
Base-Backbone interact. energy: 1.538
local terms energy: -261.806253
where:
bonds (distance) C4'-P energy: -55.386
bonds (distance) P-C4' energy: -68.819
flat angles C4'-P-C4' energy: -64.870
flat angles P-C4'-P energy: -33.677
tors. eta vs tors. theta energy: -39.054
Dist. restrs. and SS energy: 16.868 (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: 7
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -618.455714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.455714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.447918 (E_RNA)
where:
Base-Base interactions energy: -417.868
where: short stacking energy: -185.776
Base-Backbone interact. energy: 0.315
local terms energy: -214.895226
where:
bonds (distance) C4'-P energy: -53.506
bonds (distance) P-C4' energy: -48.268
flat angles C4'-P-C4' energy: -41.563
flat angles P-C4'-P energy: -39.941
tors. eta vs tors. theta energy: -31.617
Dist. restrs. and SS energy: 13.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -786.845820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.845820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.245411 (E_RNA)
where:
Base-Base interactions energy: -499.748
where: short stacking energy: -217.420
Base-Backbone interact. energy: -0.455
local terms energy: -288.042156
where:
bonds (distance) C4'-P energy: -66.696
bonds (distance) P-C4' energy: -65.826
flat angles C4'-P-C4' energy: -56.931
flat angles P-C4'-P energy: -41.227
tors. eta vs tors. theta energy: -57.363
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: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -567.787357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.787357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.571838 (E_RNA)
where:
Base-Base interactions energy: -372.607
where: short stacking energy: -189.451
Base-Backbone interact. energy: -1.559
local terms energy: -209.406241
where:
bonds (distance) C4'-P energy: -64.492
bonds (distance) P-C4' energy: -54.820
flat angles C4'-P-C4' energy: -41.164
flat angles P-C4'-P energy: -15.026
tors. eta vs tors. theta energy: -33.904
Dist. restrs. and SS energy: 15.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -647.637798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.637798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.222440 (E_RNA)
where:
Base-Base interactions energy: -434.660
where: short stacking energy: -171.057
Base-Backbone interact. energy: 1.127
local terms energy: -218.688673
where:
bonds (distance) C4'-P energy: -54.110
bonds (distance) P-C4' energy: -52.152
flat angles C4'-P-C4' energy: -59.728
flat angles P-C4'-P energy: -21.852
tors. eta vs tors. theta energy: -30.847
Dist. restrs. and SS energy: 4.585 (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: 4
Temperature: 0.900000
Total energy: -973.815452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.815452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.558404 (E_RNA)
where:
Base-Base interactions energy: -648.789
where: short stacking energy: -302.885
Base-Backbone interact. energy: -1.396
local terms energy: -338.372691
where:
bonds (distance) C4'-P energy: -68.964
bonds (distance) P-C4' energy: -69.959
flat angles C4'-P-C4' energy: -77.621
flat angles P-C4'-P energy: -44.099
tors. eta vs tors. theta energy: -77.730
Dist. restrs. and SS energy: 14.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -967.269291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.269291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.192149 (E_RNA)
where:
Base-Base interactions energy: -633.962
where: short stacking energy: -289.248
Base-Backbone interact. energy: -0.209
local terms energy: -336.021927
where:
bonds (distance) C4'-P energy: -68.459
bonds (distance) P-C4' energy: -68.318
flat angles C4'-P-C4' energy: -73.815
flat angles P-C4'-P energy: -48.774
tors. eta vs tors. theta energy: -76.656
Dist. restrs. and SS energy: 2.923 (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: 4
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -786.362207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.362207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.816131 (E_RNA)
where:
Base-Base interactions energy: -500.046
where: short stacking energy: -252.727
Base-Backbone interact. energy: -1.590
local terms energy: -290.179958
where:
bonds (distance) C4'-P energy: -57.889
bonds (distance) P-C4' energy: -68.910
flat angles C4'-P-C4' energy: -66.393
flat angles P-C4'-P energy: -37.585
tors. eta vs tors. theta energy: -59.402
Dist. restrs. and SS energy: 5.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -738.142933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.142933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.309531 (E_RNA)
where:
Base-Base interactions energy: -451.391
where: short stacking energy: -205.469
Base-Backbone interact. energy: -0.146
local terms energy: -293.772623
where:
bonds (distance) C4'-P energy: -62.584
bonds (distance) P-C4' energy: -71.508
flat angles C4'-P-C4' energy: -62.161
flat angles P-C4'-P energy: -43.756
tors. eta vs tors. theta energy: -53.764
Dist. restrs. and SS energy: 7.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -831.415916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.415916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.019022 (E_RNA)
where:
Base-Base interactions energy: -564.811
where: short stacking energy: -235.631
Base-Backbone interact. energy: 0.547
local terms energy: -283.755653
where:
bonds (distance) C4'-P energy: -55.408
bonds (distance) P-C4' energy: -75.764
flat angles C4'-P-C4' energy: -65.612
flat angles P-C4'-P energy: -35.686
tors. eta vs tors. theta energy: -51.286
Dist. restrs. and SS energy: 16.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -688.630302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.630302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.942444 (E_RNA)
where:
Base-Base interactions energy: -414.800
where: short stacking energy: -206.575
Base-Backbone interact. energy: -0.543
local terms energy: -284.599449
where:
bonds (distance) C4'-P energy: -75.036
bonds (distance) P-C4' energy: -68.038
flat angles C4'-P-C4' energy: -55.069
flat angles P-C4'-P energy: -40.788
tors. eta vs tors. theta energy: -45.669
Dist. restrs. and SS energy: 11.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -787.085713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.085713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.489827 (E_RNA)
where:
Base-Base interactions energy: -532.450
where: short stacking energy: -239.096
Base-Backbone interact. energy: 0.713
local terms energy: -255.752549
where:
bonds (distance) C4'-P energy: -57.584
bonds (distance) P-C4' energy: -64.264
flat angles C4'-P-C4' energy: -53.620
flat angles P-C4'-P energy: -30.084
tors. eta vs tors. theta energy: -50.202
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -663.256856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.256856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.773629 (E_RNA)
where:
Base-Base interactions energy: -430.139
where: short stacking energy: -186.116
Base-Backbone interact. energy: -1.375
local terms energy: -241.258916
where:
bonds (distance) C4'-P energy: -65.572
bonds (distance) P-C4' energy: -54.288
flat angles C4'-P-C4' energy: -51.472
flat angles P-C4'-P energy: -37.489
tors. eta vs tors. theta energy: -32.438
Dist. restrs. and SS energy: 9.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -705.309827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.309827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.021096 (E_RNA)
where:
Base-Base interactions energy: -463.926
where: short stacking energy: -190.551
Base-Backbone interact. energy: -0.353
local terms energy: -242.741928
where:
bonds (distance) C4'-P energy: -49.682
bonds (distance) P-C4' energy: -59.339
flat angles C4'-P-C4' energy: -52.906
flat angles P-C4'-P energy: -48.524
tors. eta vs tors. theta energy: -32.291
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: 10, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -574.777875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.777875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.188513 (E_RNA)
where:
Base-Base interactions energy: -373.406
where: short stacking energy: -161.993
Base-Backbone interact. energy: -1.119
local terms energy: -211.663947
where:
bonds (distance) C4'-P energy: -52.827
bonds (distance) P-C4' energy: -51.513
flat angles C4'-P-C4' energy: -48.512
flat angles P-C4'-P energy: -37.108
tors. eta vs tors. theta energy: -21.704
Dist. restrs. and SS energy: 11.411 (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: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -1037.741478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.741478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.672007 (E_RNA)
where:
Base-Base interactions energy: -706.476
where: short stacking energy: -331.719
Base-Backbone interact. energy: -3.043
local terms energy: -330.153331
where:
bonds (distance) C4'-P energy: -67.460
bonds (distance) P-C4' energy: -61.624
flat angles C4'-P-C4' energy: -76.675
flat angles P-C4'-P energy: -44.623
tors. eta vs tors. theta energy: -79.771
Dist. restrs. and SS energy: 1.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -987.745799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.745799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.085399 (E_RNA)
where:
Base-Base interactions energy: -627.005
where: short stacking energy: -294.571
Base-Backbone interact. energy: -1.522
local terms energy: -363.558295
where:
bonds (distance) C4'-P energy: -73.607
bonds (distance) P-C4' energy: -69.956
flat angles C4'-P-C4' energy: -78.305
flat angles P-C4'-P energy: -49.079
tors. eta vs tors. theta energy: -92.611
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: 3, replica: 4
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -818.238604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.238604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.431954 (E_RNA)
where:
Base-Base interactions energy: -526.364
where: short stacking energy: -244.521
Base-Backbone interact. energy: -1.774
local terms energy: -295.293464
where:
bonds (distance) C4'-P energy: -57.968
bonds (distance) P-C4' energy: -68.956
flat angles C4'-P-C4' energy: -69.316
flat angles P-C4'-P energy: -45.963
tors. eta vs tors. theta energy: -53.090
Dist. restrs. and SS energy: 5.193 (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: 6
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -828.605011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.605011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.554628 (E_RNA)
where:
Base-Base interactions energy: -550.928
where: short stacking energy: -258.067
Base-Backbone interact. energy: -2.099
local terms energy: -291.528035
where:
bonds (distance) C4'-P energy: -70.393
bonds (distance) P-C4' energy: -59.949
flat angles C4'-P-C4' energy: -62.337
flat angles P-C4'-P energy: -43.079
tors. eta vs tors. theta energy: -55.770
Dist. restrs. and SS energy: 15.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -733.373874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.373874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.343299 (E_RNA)
where:
Base-Base interactions energy: -475.949
where: short stacking energy: -224.857
Base-Backbone interact. energy: 0.942
local terms energy: -268.336041
where:
bonds (distance) C4'-P energy: -62.886
bonds (distance) P-C4' energy: -53.025
flat angles C4'-P-C4' energy: -57.517
flat angles P-C4'-P energy: -53.411
tors. eta vs tors. theta energy: -41.497
Dist. restrs. and SS energy: 9.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -860.389493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.389493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.139914 (E_RNA)
where:
Base-Base interactions energy: -575.281
where: short stacking energy: -258.341
Base-Backbone interact. energy: 1.010
local terms energy: -287.869489
where:
bonds (distance) C4'-P energy: -63.825
bonds (distance) P-C4' energy: -57.294
flat angles C4'-P-C4' energy: -64.965
flat angles P-C4'-P energy: -39.520
tors. eta vs tors. theta energy: -62.265
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: 7, replica: 5
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -692.107890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.107890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.388320 (E_RNA)
where:
Base-Base interactions energy: -450.990
where: short stacking energy: -202.603
Base-Backbone interact. energy: -0.081
local terms energy: -246.316973
where:
bonds (distance) C4'-P energy: -55.970
bonds (distance) P-C4' energy: -53.157
flat angles C4'-P-C4' energy: -62.164
flat angles P-C4'-P energy: -36.025
tors. eta vs tors. theta energy: -39.001
Dist. restrs. and SS energy: 5.280 (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: 10
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -792.986345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.986345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.505686 (E_RNA)
where:
Base-Base interactions energy: -517.588
where: short stacking energy: -222.800
Base-Backbone interact. energy: -1.181
local terms energy: -276.736919
where:
bonds (distance) C4'-P energy: -56.203
bonds (distance) P-C4' energy: -61.845
flat angles C4'-P-C4' energy: -67.047
flat angles P-C4'-P energy: -23.911
tors. eta vs tors. theta energy: -67.731
Dist. restrs. and SS energy: 2.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -641.156328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.156328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.748996 (E_RNA)
where:
Base-Base interactions energy: -392.598
where: short stacking energy: -166.813
Base-Backbone interact. energy: 1.670
local terms energy: -257.821885
where:
bonds (distance) C4'-P energy: -63.633
bonds (distance) P-C4' energy: -68.818
flat angles C4'-P-C4' energy: -58.277
flat angles P-C4'-P energy: -34.448
tors. eta vs tors. theta energy: -32.647
Dist. restrs. and SS energy: 7.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -615.787945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.787945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.006269 (E_RNA)
where:
Base-Base interactions energy: -410.727
where: short stacking energy: -177.580
Base-Backbone interact. energy: 0.285
local terms energy: -210.564619
where:
bonds (distance) C4'-P energy: -62.595
bonds (distance) P-C4' energy: -44.222
flat angles C4'-P-C4' energy: -48.502
flat angles P-C4'-P energy: -24.291
tors. eta vs tors. theta energy: -30.955
Dist. restrs. and SS energy: 5.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -1045.825043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.825043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.067436 (E_RNA)
where:
Base-Base interactions energy: -699.468
where: short stacking energy: -329.413
Base-Backbone interact. energy: -3.707
local terms energy: -344.891771
where:
bonds (distance) C4'-P energy: -71.004
bonds (distance) P-C4' energy: -70.968
flat angles C4'-P-C4' energy: -70.078
flat angles P-C4'-P energy: -46.724
tors. eta vs tors. theta energy: -86.119
Dist. restrs. and SS energy: 2.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -1037.521782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.521782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.505847 (E_RNA)
where:
Base-Base interactions energy: -693.810
where: short stacking energy: -317.223
Base-Backbone interact. energy: -0.863
local terms energy: -344.833196
where:
bonds (distance) C4'-P energy: -64.819
bonds (distance) P-C4' energy: -66.447
flat angles C4'-P-C4' energy: -78.263
flat angles P-C4'-P energy: -44.819
tors. eta vs tors. theta energy: -90.485
Dist. restrs. and SS energy: 1.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -925.844498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.844498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.477949 (E_RNA)
where:
Base-Base interactions energy: -606.744
where: short stacking energy: -285.058
Base-Backbone interact. energy: 0.584
local terms energy: -332.317697
where:
bonds (distance) C4'-P energy: -68.099
bonds (distance) P-C4' energy: -74.128
flat angles C4'-P-C4' energy: -72.306
flat angles P-C4'-P energy: -47.974
tors. eta vs tors. theta energy: -69.811
Dist. restrs. and SS energy: 12.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -781.601357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.601357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.209464 (E_RNA)
where:
Base-Base interactions energy: -513.990
where: short stacking energy: -228.238
Base-Backbone interact. energy: -0.126
local terms energy: -273.093234
where:
bonds (distance) C4'-P energy: -66.363
bonds (distance) P-C4' energy: -62.695
flat angles C4'-P-C4' energy: -53.919
flat angles P-C4'-P energy: -38.992
tors. eta vs tors. theta energy: -51.124
Dist. restrs. and SS energy: 5.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -944.596141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.596141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.287221 (E_RNA)
where:
Base-Base interactions energy: -619.230
where: short stacking energy: -291.182
Base-Backbone interact. energy: -1.183
local terms energy: -324.873974
where:
bonds (distance) C4'-P energy: -66.653
bonds (distance) P-C4' energy: -63.705
flat angles C4'-P-C4' energy: -72.790
flat angles P-C4'-P energy: -46.195
tors. eta vs tors. theta energy: -75.531
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -766.569761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.569761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.943404 (E_RNA)
where:
Base-Base interactions energy: -493.620
where: short stacking energy: -224.519
Base-Backbone interact. energy: -0.545
local terms energy: -274.779020
where:
bonds (distance) C4'-P energy: -64.452
bonds (distance) P-C4' energy: -64.668
flat angles C4'-P-C4' energy: -58.170
flat angles P-C4'-P energy: -43.196
tors. eta vs tors. theta energy: -44.294
Dist. restrs. and SS energy: 2.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -836.938482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.938482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.216892 (E_RNA)
where:
Base-Base interactions energy: -567.030
where: short stacking energy: -218.785
Base-Backbone interact. energy: -1.325
local terms energy: -268.862622
where:
bonds (distance) C4'-P energy: -61.754
bonds (distance) P-C4' energy: -69.181
flat angles C4'-P-C4' energy: -62.736
flat angles P-C4'-P energy: -32.613
tors. eta vs tors. theta energy: -42.578
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: 8, replica: 5
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -730.545270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.545270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.378683 (E_RNA)
where:
Base-Base interactions energy: -486.446
where: short stacking energy: -206.193
Base-Backbone interact. energy: -2.656
local terms energy: -246.276878
where:
bonds (distance) C4'-P energy: -47.913
bonds (distance) P-C4' energy: -49.188
flat angles C4'-P-C4' energy: -56.543
flat angles P-C4'-P energy: -49.087
tors. eta vs tors. theta energy: -43.546
Dist. restrs. and SS energy: 4.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -713.185824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.185824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.772102 (E_RNA)
where:
Base-Base interactions energy: -452.238
where: short stacking energy: -191.174
Base-Backbone interact. energy: -3.114
local terms energy: -261.419356
where:
bonds (distance) C4'-P energy: -59.375
bonds (distance) P-C4' energy: -60.835
flat angles C4'-P-C4' energy: -60.765
flat angles P-C4'-P energy: -32.973
tors. eta vs tors. theta energy: -47.472
Dist. restrs. and SS energy: 3.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -639.770936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.770936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.968451 (E_RNA)
where:
Base-Base interactions energy: -402.157
where: short stacking energy: -181.378
Base-Backbone interact. energy: -2.231
local terms energy: -240.580980
where:
bonds (distance) C4'-P energy: -58.931
bonds (distance) P-C4' energy: -58.206
flat angles C4'-P-C4' energy: -57.138
flat angles P-C4'-P energy: -29.937
tors. eta vs tors. theta energy: -36.369
Dist. restrs. and SS energy: 5.198 (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: 1
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -1040.570169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.570169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.125442 (E_RNA)
where:
Base-Base interactions energy: -723.096
where: short stacking energy: -325.698
Base-Backbone interact. energy: -0.580
local terms energy: -320.449399
where:
bonds (distance) C4'-P energy: -65.559
bonds (distance) P-C4' energy: -59.717
flat angles C4'-P-C4' energy: -67.804
flat angles P-C4'-P energy: -40.214
tors. eta vs tors. theta energy: -87.156
Dist. restrs. and SS energy: 3.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -1057.257585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.257585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.117582 (E_RNA)
where:
Base-Base interactions energy: -716.785
where: short stacking energy: -344.639
Base-Backbone interact. energy: 0.529
local terms energy: -343.861722
where:
bonds (distance) C4'-P energy: -58.728
bonds (distance) P-C4' energy: -69.976
flat angles C4'-P-C4' energy: -72.138
flat angles P-C4'-P energy: -54.194
tors. eta vs tors. theta energy: -88.826
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: 3, replica: 6
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -971.151533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.151533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.822209 (E_RNA)
where:
Base-Base interactions energy: -671.166
where: short stacking energy: -297.773
Base-Backbone interact. energy: -2.908
local terms energy: -305.748618
where:
bonds (distance) C4'-P energy: -62.399
bonds (distance) P-C4' energy: -56.670
flat angles C4'-P-C4' energy: -77.890
flat angles P-C4'-P energy: -42.335
tors. eta vs tors. theta energy: -66.454
Dist. restrs. and SS energy: 8.671 (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: 9
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -1003.764847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.764847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.781702 (E_RNA)
where:
Base-Base interactions energy: -679.094
where: short stacking energy: -297.786
Base-Backbone interact. energy: -0.416
local terms energy: -325.272271
where:
bonds (distance) C4'-P energy: -65.679
bonds (distance) P-C4' energy: -65.994
flat angles C4'-P-C4' energy: -60.812
flat angles P-C4'-P energy: -47.351
tors. eta vs tors. theta energy: -85.438
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: 5, replica: 4
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -810.673144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.673144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.358191 (E_RNA)
where:
Base-Base interactions energy: -517.148
where: short stacking energy: -241.898
Base-Backbone interact. energy: 4.854
local terms energy: -304.064941
where:
bonds (distance) C4'-P energy: -66.457
bonds (distance) P-C4' energy: -66.671
flat angles C4'-P-C4' energy: -69.537
flat angles P-C4'-P energy: -39.028
tors. eta vs tors. theta energy: -62.371
Dist. restrs. and SS energy: 5.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -837.101065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.101065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.682662 (E_RNA)
where:
Base-Base interactions energy: -548.656
where: short stacking energy: -226.452
Base-Backbone interact. energy: 0.231
local terms energy: -291.257807
where:
bonds (distance) C4'-P energy: -63.289
bonds (distance) P-C4' energy: -57.552
flat angles C4'-P-C4' energy: -69.377
flat angles P-C4'-P energy: -47.599
tors. eta vs tors. theta energy: -53.440
Dist. restrs. and SS energy: 2.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -724.916075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.916075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.252442 (E_RNA)
where:
Base-Base interactions energy: -490.093
where: short stacking energy: -203.109
Base-Backbone interact. energy: -1.000
local terms energy: -239.159501
where:
bonds (distance) C4'-P energy: -50.711
bonds (distance) P-C4' energy: -50.405
flat angles C4'-P-C4' energy: -63.982
flat angles P-C4'-P energy: -38.023
tors. eta vs tors. theta energy: -36.038
Dist. restrs. and SS energy: 5.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -778.265381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.265381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.340853 (E_RNA)
where:
Base-Base interactions energy: -526.234
where: short stacking energy: -216.705
Base-Backbone interact. energy: -2.159
local terms energy: -250.947790
where:
bonds (distance) C4'-P energy: -59.620
bonds (distance) P-C4' energy: -60.437
flat angles C4'-P-C4' energy: -65.100
flat angles P-C4'-P energy: -19.035
tors. eta vs tors. theta energy: -46.755
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: 9, replica: 5
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -711.812444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.812444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.747687 (E_RNA)
where:
Base-Base interactions energy: -428.625
where: short stacking energy: -199.827
Base-Backbone interact. energy: 0.436
local terms energy: -294.559342
where:
bonds (distance) C4'-P energy: -63.006
bonds (distance) P-C4' energy: -69.978
flat angles C4'-P-C4' energy: -66.759
flat angles P-C4'-P energy: -43.307
tors. eta vs tors. theta energy: -51.509
Dist. restrs. and SS energy: 10.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -674.065555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.065555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.718687 (E_RNA)
where:
Base-Base interactions energy: -451.972
where: short stacking energy: -193.309
Base-Backbone interact. energy: 1.584
local terms energy: -229.330732
where:
bonds (distance) C4'-P energy: -57.118
bonds (distance) P-C4' energy: -54.903
flat angles C4'-P-C4' energy: -53.426
flat angles P-C4'-P energy: -28.439
tors. eta vs tors. theta energy: -35.445
Dist. restrs. and SS energy: 5.653 (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: 1
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -1040.394525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.394525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.524590 (E_RNA)
where:
Base-Base interactions energy: -701.268
where: short stacking energy: -322.339
Base-Backbone interact. energy: -1.906
local terms energy: -338.349877
where:
bonds (distance) C4'-P energy: -65.791
bonds (distance) P-C4' energy: -69.526
flat angles C4'-P-C4' energy: -76.724
flat angles P-C4'-P energy: -42.467
tors. eta vs tors. theta energy: -83.843
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: 8
Temperature: 0.950000
Total energy: -1049.153913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.153913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.886937 (E_RNA)
where:
Base-Base interactions energy: -685.203
where: short stacking energy: -316.321
Base-Backbone interact. energy: -1.625
local terms energy: -363.058940
where:
bonds (distance) C4'-P energy: -72.983
bonds (distance) P-C4' energy: -73.445
flat angles C4'-P-C4' energy: -79.731
flat angles P-C4'-P energy: -52.479
tors. eta vs tors. theta energy: -84.421
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: 3, replica: 9
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -1058.192854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.192854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.473012 (E_RNA)
where:
Base-Base interactions energy: -709.728
where: short stacking energy: -345.732
Base-Backbone interact. energy: 0.026
local terms energy: -348.770965
where:
bonds (distance) C4'-P energy: -53.568
bonds (distance) P-C4' energy: -70.791
flat angles C4'-P-C4' energy: -84.634
flat angles P-C4'-P energy: -53.586
tors. eta vs tors. theta energy: -86.193
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -952.665902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.665902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.448931 (E_RNA)
where:
Base-Base interactions energy: -643.573
where: short stacking energy: -272.165
Base-Backbone interact. energy: -1.857
local terms energy: -319.019171
where:
bonds (distance) C4'-P energy: -65.237
bonds (distance) P-C4' energy: -68.306
flat angles C4'-P-C4' energy: -71.694
flat angles P-C4'-P energy: -46.399
tors. eta vs tors. theta energy: -67.383
Dist. restrs. and SS energy: 11.783 (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: 10
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -883.663079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.663079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.872092 (E_RNA)
where:
Base-Base interactions energy: -604.226
where: short stacking energy: -252.308
Base-Backbone interact. energy: 1.315
local terms energy: -280.961690
where:
bonds (distance) C4'-P energy: -58.680
bonds (distance) P-C4' energy: -54.508
flat angles C4'-P-C4' energy: -63.345
flat angles P-C4'-P energy: -39.096
tors. eta vs tors. theta energy: -65.333
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -753.522775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.522775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.224254 (E_RNA)
where:
Base-Base interactions energy: -472.334
where: short stacking energy: -212.246
Base-Backbone interact. energy: -0.776
local terms energy: -287.114263
where:
bonds (distance) C4'-P energy: -63.180
bonds (distance) P-C4' energy: -68.078
flat angles C4'-P-C4' energy: -60.641
flat angles P-C4'-P energy: -40.731
tors. eta vs tors. theta energy: -54.485
Dist. restrs. and SS energy: 6.701 (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: 8
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -791.617567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.617567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.311547 (E_RNA)
where:
Base-Base interactions energy: -510.585
where: short stacking energy: -220.864
Base-Backbone interact. energy: -1.714
local terms energy: -281.013151
where:
bonds (distance) C4'-P energy: -66.376
bonds (distance) P-C4' energy: -57.565
flat angles C4'-P-C4' energy: -64.626
flat angles P-C4'-P energy: -44.079
tors. eta vs tors. theta energy: -48.367
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: 8
Temperature: 1.250000
Total energy: -710.053619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.053619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.157703 (E_RNA)
where:
Base-Base interactions energy: -477.125
where: short stacking energy: -217.643
Base-Backbone interact. energy: 3.609
local terms energy: -239.641457
where:
bonds (distance) C4'-P energy: -52.340
bonds (distance) P-C4' energy: -53.969
flat angles C4'-P-C4' energy: -55.148
flat angles P-C4'-P energy: -31.013
tors. eta vs tors. theta energy: -47.171
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: 9, replica: 5
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -697.993361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.993361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.643400 (E_RNA)
where:
Base-Base interactions energy: -443.031
where: short stacking energy: -193.200
Base-Backbone interact. energy: -1.046
local terms energy: -264.565827
where:
bonds (distance) C4'-P energy: -54.602
bonds (distance) P-C4' energy: -63.452
flat angles C4'-P-C4' energy: -57.644
flat angles P-C4'-P energy: -38.655
tors. eta vs tors. theta energy: -50.212
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: 10, replica: 7
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -693.962413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.962413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.014622 (E_RNA)
where:
Base-Base interactions energy: -478.963
where: short stacking energy: -178.959
Base-Backbone interact. energy: -1.102
local terms energy: -217.949623
where:
bonds (distance) C4'-P energy: -41.834
bonds (distance) P-C4' energy: -51.190
flat angles C4'-P-C4' energy: -55.685
flat angles P-C4'-P energy: -28.341
tors. eta vs tors. theta energy: -40.900
Dist. restrs. and SS energy: 4.052 (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: 9
Temperature: 0.900000
Total energy: -1053.391004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.391004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.800623 (E_RNA)
where:
Base-Base interactions energy: -707.460
where: short stacking energy: -328.304
Base-Backbone interact. energy: -0.070
local terms energy: -347.269798
where:
bonds (distance) C4'-P energy: -64.897
bonds (distance) P-C4' energy: -75.290
flat angles C4'-P-C4' energy: -79.414
flat angles P-C4'-P energy: -48.193
tors. eta vs tors. theta energy: -79.476
Dist. restrs. and SS energy: 1.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -1102.693940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.693940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.143385 (E_RNA)
where:
Base-Base interactions energy: -741.863
where: short stacking energy: -327.640
Base-Backbone interact. energy: -0.784
local terms energy: -361.496179
where:
bonds (distance) C4'-P energy: -65.034
bonds (distance) P-C4' energy: -69.662
flat angles C4'-P-C4' energy: -79.973
flat angles P-C4'-P energy: -54.220
tors. eta vs tors. theta energy: -92.608
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -1023.091285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.091285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.607672 (E_RNA)
where:
Base-Base interactions energy: -675.344
where: short stacking energy: -295.905
Base-Backbone interact. energy: 0.496
local terms energy: -353.760319
where:
bonds (distance) C4'-P energy: -73.464
bonds (distance) P-C4' energy: -71.835
flat angles C4'-P-C4' energy: -70.191
flat angles P-C4'-P energy: -49.568
tors. eta vs tors. theta energy: -88.702
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: 4, replica: 6
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -939.054358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.054358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.352643 (E_RNA)
where:
Base-Base interactions energy: -634.409
where: short stacking energy: -269.925
Base-Backbone interact. energy: -0.813
local terms energy: -312.130085
where:
bonds (distance) C4'-P energy: -62.366
bonds (distance) P-C4' energy: -65.082
flat angles C4'-P-C4' energy: -70.048
flat angles P-C4'-P energy: -46.633
tors. eta vs tors. theta energy: -68.001
Dist. restrs. and SS energy: 8.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -904.970179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.970179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.404926 (E_RNA)
where:
Base-Base interactions energy: -602.208
where: short stacking energy: -252.037
Base-Backbone interact. energy: -2.361
local terms energy: -301.835711
where:
bonds (distance) C4'-P energy: -64.362
bonds (distance) P-C4' energy: -70.881
flat angles C4'-P-C4' energy: -76.280
flat angles P-C4'-P energy: -38.006
tors. eta vs tors. theta energy: -52.307
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: 8
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -857.205594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.205594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.553887 (E_RNA)
where:
Base-Base interactions energy: -567.976
where: short stacking energy: -257.371
Base-Backbone interact. energy: 0.859
local terms energy: -290.436545
where:
bonds (distance) C4'-P energy: -54.645
bonds (distance) P-C4' energy: -69.255
flat angles C4'-P-C4' energy: -60.418
flat angles P-C4'-P energy: -44.538
tors. eta vs tors. theta energy: -61.580
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -711.754175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.754175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.236784 (E_RNA)
where:
Base-Base interactions energy: -458.073
where: short stacking energy: -190.803
Base-Backbone interact. energy: -0.711
local terms energy: -257.452678
where:
bonds (distance) C4'-P energy: -51.731
bonds (distance) P-C4' energy: -72.218
flat angles C4'-P-C4' energy: -70.695
flat angles P-C4'-P energy: -26.466
tors. eta vs tors. theta energy: -36.342
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: 8, replica: 2
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -736.382210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.382210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.319943 (E_RNA)
where:
Base-Base interactions energy: -474.148
where: short stacking energy: -194.558
Base-Backbone interact. energy: 1.734
local terms energy: -265.905290
where:
bonds (distance) C4'-P energy: -58.589
bonds (distance) P-C4' energy: -71.800
flat angles C4'-P-C4' energy: -54.544
flat angles P-C4'-P energy: -39.618
tors. eta vs tors. theta energy: -41.355
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: 9, replica: 5
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -690.835514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.835514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.684699 (E_RNA)
where:
Base-Base interactions energy: -433.693
where: short stacking energy: -195.663
Base-Backbone interact. energy: -0.040
local terms energy: -262.952154
where:
bonds (distance) C4'-P energy: -51.034
bonds (distance) P-C4' energy: -64.093
flat angles C4'-P-C4' energy: -72.512
flat angles P-C4'-P energy: -28.598
tors. eta vs tors. theta energy: -46.716
Dist. restrs. and SS energy: 5.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -731.836644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.836644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.571684 (E_RNA)
where:
Base-Base interactions energy: -496.145
where: short stacking energy: -204.709
Base-Backbone interact. energy: 0.917
local terms energy: -239.344167
where:
bonds (distance) C4'-P energy: -41.057
bonds (distance) P-C4' energy: -61.301
flat angles C4'-P-C4' energy: -59.109
flat angles P-C4'-P energy: -29.370
tors. eta vs tors. theta energy: -48.506
Dist. restrs. and SS energy: 2.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -1138.035856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.035856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.586167 (E_RNA)
where:
Base-Base interactions energy: -757.848
where: short stacking energy: -342.456
Base-Backbone interact. energy: 0.021
local terms energy: -380.759901
where:
bonds (distance) C4'-P energy: -75.824
bonds (distance) P-C4' energy: -75.946
flat angles C4'-P-C4' energy: -81.243
flat angles P-C4'-P energy: -53.165
tors. eta vs tors. theta energy: -94.582
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -1072.006753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.006753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.577233 (E_RNA)
where:
Base-Base interactions energy: -713.994
where: short stacking energy: -326.419
Base-Backbone interact. energy: -1.930
local terms energy: -357.653873
where:
bonds (distance) C4'-P energy: -68.267
bonds (distance) P-C4' energy: -75.489
flat angles C4'-P-C4' energy: -80.009
flat angles P-C4'-P energy: -49.470
tors. eta vs tors. theta energy: -84.419
Dist. restrs. and SS energy: 1.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -1057.163705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.163705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.824576 (E_RNA)
where:
Base-Base interactions energy: -740.782
where: short stacking energy: -331.777
Base-Backbone interact. energy: -1.724
local terms energy: -315.317907
where:
bonds (distance) C4'-P energy: -66.157
bonds (distance) P-C4' energy: -66.550
flat angles C4'-P-C4' energy: -68.752
flat angles P-C4'-P energy: -29.214
tors. eta vs tors. theta energy: -84.646
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -922.111647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.111647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.357125 (E_RNA)
where:
Base-Base interactions energy: -624.054
where: short stacking energy: -280.302
Base-Backbone interact. energy: 1.249
local terms energy: -308.552519
where:
bonds (distance) C4'-P energy: -62.714
bonds (distance) P-C4' energy: -69.681
flat angles C4'-P-C4' energy: -66.033
flat angles P-C4'-P energy: -44.253
tors. eta vs tors. theta energy: -65.873
Dist. restrs. and SS energy: 9.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -935.180433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.180433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.704256 (E_RNA)
where:
Base-Base interactions energy: -624.404
where: short stacking energy: -273.480
Base-Backbone interact. energy: -0.796
local terms energy: -310.504177
where:
bonds (distance) C4'-P energy: -65.290
bonds (distance) P-C4' energy: -59.805
flat angles C4'-P-C4' energy: -70.090
flat angles P-C4'-P energy: -44.621
tors. eta vs tors. theta energy: -70.698
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: 6, replica: 8
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -854.236480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.236480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.442966 (E_RNA)
where:
Base-Base interactions energy: -550.514
where: short stacking energy: -243.753
Base-Backbone interact. energy: -0.394
local terms energy: -304.534897
where:
bonds (distance) C4'-P energy: -63.008
bonds (distance) P-C4' energy: -67.811
flat angles C4'-P-C4' energy: -61.848
flat angles P-C4'-P energy: -50.165
tors. eta vs tors. theta energy: -61.702
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: 2
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -781.679715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.679715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.398653 (E_RNA)
where:
Base-Base interactions energy: -510.715
where: short stacking energy: -201.140
Base-Backbone interact. energy: -2.985
local terms energy: -269.697774
where:
bonds (distance) C4'-P energy: -44.867
bonds (distance) P-C4' energy: -65.533
flat angles C4'-P-C4' energy: -67.994
flat angles P-C4'-P energy: -53.624
tors. eta vs tors. theta energy: -37.679
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: 8, replica: 4
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -699.546520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.546520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.507167 (E_RNA)
where:
Base-Base interactions energy: -452.188
where: short stacking energy: -197.644
Base-Backbone interact. energy: -0.862
local terms energy: -251.456889
where:
bonds (distance) C4'-P energy: -50.366
bonds (distance) P-C4' energy: -55.568
flat angles C4'-P-C4' energy: -56.887
flat angles P-C4'-P energy: -42.234
tors. eta vs tors. theta energy: -46.401
Dist. restrs. and SS energy: 4.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -745.559781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.559781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.252820 (E_RNA)
where:
Base-Base interactions energy: -495.625
where: short stacking energy: -205.839
Base-Backbone interact. energy: -2.694
local terms energy: -247.934609
where:
bonds (distance) C4'-P energy: -56.746
bonds (distance) P-C4' energy: -69.317
flat angles C4'-P-C4' energy: -51.639
flat angles P-C4'-P energy: -30.760
tors. eta vs tors. theta energy: -39.474
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -761.437571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.437571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.515960 (E_RNA)
where:
Base-Base interactions energy: -498.929
where: short stacking energy: -184.276
Base-Backbone interact. energy: -0.005
local terms energy: -263.581965
where:
bonds (distance) C4'-P energy: -54.212
bonds (distance) P-C4' energy: -64.056
flat angles C4'-P-C4' energy: -58.626
flat angles P-C4'-P energy: -33.768
tors. eta vs tors. theta energy: -52.919
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: 1, replica: 9
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -1148.044749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.044749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.487370 (E_RNA)
where:
Base-Base interactions energy: -763.999
where: short stacking energy: -356.843
Base-Backbone interact. energy: -0.708
local terms energy: -383.780706
where:
bonds (distance) C4'-P energy: -75.886
bonds (distance) P-C4' energy: -66.168
flat angles C4'-P-C4' energy: -83.215
flat angles P-C4'-P energy: -52.245
tors. eta vs tors. theta energy: -106.266
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -1093.491932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.491932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.730705 (E_RNA)
where:
Base-Base interactions energy: -746.657
where: short stacking energy: -333.614
Base-Backbone interact. energy: -0.124
local terms energy: -346.949059
where:
bonds (distance) C4'-P energy: -57.577
bonds (distance) P-C4' energy: -69.055
flat angles C4'-P-C4' energy: -76.616
flat angles P-C4'-P energy: -53.743
tors. eta vs tors. theta energy: -89.959
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -1080.008797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.008797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.443131 (E_RNA)
where:
Base-Base interactions energy: -724.318
where: short stacking energy: -335.519
Base-Backbone interact. energy: 0.233
local terms energy: -358.358081
where:
bonds (distance) C4'-P energy: -59.855
bonds (distance) P-C4' energy: -73.951
flat angles C4'-P-C4' energy: -73.122
flat angles P-C4'-P energy: -53.773
tors. eta vs tors. theta energy: -97.657
Dist. restrs. and SS energy: 2.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -962.202128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.202128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.625484 (E_RNA)
where:
Base-Base interactions energy: -653.712
where: short stacking energy: -283.284
Base-Backbone interact. energy: 1.718
local terms energy: -310.631764
where:
bonds (distance) C4'-P energy: -54.843
bonds (distance) P-C4' energy: -65.298
flat angles C4'-P-C4' energy: -78.372
flat angles P-C4'-P energy: -43.198
tors. eta vs tors. theta energy: -68.920
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -911.680362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.680362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.017024 (E_RNA)
where:
Base-Base interactions energy: -628.140
where: short stacking energy: -270.135
Base-Backbone interact. energy: 0.441
local terms energy: -298.318096
where:
bonds (distance) C4'-P energy: -69.159
bonds (distance) P-C4' energy: -60.045
flat angles C4'-P-C4' energy: -63.342
flat angles P-C4'-P energy: -38.726
tors. eta vs tors. theta energy: -67.045
Dist. restrs. and SS energy: 14.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -851.677734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.677734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.970926 (E_RNA)
where:
Base-Base interactions energy: -576.505
where: short stacking energy: -262.846
Base-Backbone interact. energy: -1.114
local terms energy: -274.352010
where:
bonds (distance) C4'-P energy: -60.456
bonds (distance) P-C4' energy: -44.080
flat angles C4'-P-C4' energy: -65.213
flat angles P-C4'-P energy: -39.336
tors. eta vs tors. theta energy: -65.267
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -829.065700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.065700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.755156 (E_RNA)
where:
Base-Base interactions energy: -542.209
where: short stacking energy: -238.644
Base-Backbone interact. energy: -1.672
local terms energy: -286.874207
where:
bonds (distance) C4'-P energy: -52.624
bonds (distance) P-C4' energy: -71.834
flat angles C4'-P-C4' energy: -60.011
flat angles P-C4'-P energy: -41.624
tors. eta vs tors. theta energy: -60.782
Dist. restrs. and SS energy: 1.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -754.118785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.118785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.036024 (E_RNA)
where:
Base-Base interactions energy: -502.479
where: short stacking energy: -211.653
Base-Backbone interact. energy: -0.090
local terms energy: -252.466722
where:
bonds (distance) C4'-P energy: -62.372
bonds (distance) P-C4' energy: -57.246
flat angles C4'-P-C4' energy: -64.864
flat angles P-C4'-P energy: -32.580
tors. eta vs tors. theta energy: -35.404
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -699.668246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.668246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.901152 (E_RNA)
where:
Base-Base interactions energy: -443.538
where: short stacking energy: -156.374
Base-Backbone interact. energy: -0.936
local terms energy: -260.427513
where:
bonds (distance) C4'-P energy: -66.269
bonds (distance) P-C4' energy: -64.950
flat angles C4'-P-C4' energy: -68.425
flat angles P-C4'-P energy: -35.477
tors. eta vs tors. theta energy: -25.308
Dist. restrs. and SS energy: 5.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -767.559503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.559503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.763924 (E_RNA)
where:
Base-Base interactions energy: -503.913
where: short stacking energy: -218.131
Base-Backbone interact. energy: 0.158
local terms energy: -265.009492
where:
bonds (distance) C4'-P energy: -55.397
bonds (distance) P-C4' energy: -59.434
flat angles C4'-P-C4' energy: -61.421
flat angles P-C4'-P energy: -40.560
tors. eta vs tors. theta energy: -48.198
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -1130.916633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.916633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.448213 (E_RNA)
where:
Base-Base interactions energy: -752.622
where: short stacking energy: -345.074
Base-Backbone interact. energy: -0.645
local terms energy: -378.180474
where:
bonds (distance) C4'-P energy: -67.262
bonds (distance) P-C4' energy: -77.758
flat angles C4'-P-C4' energy: -77.274
flat angles P-C4'-P energy: -55.139
tors. eta vs tors. theta energy: -100.748
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: 2, replica: 3
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -1114.494368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.494368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.176562 (E_RNA)
where:
Base-Base interactions energy: -754.027
where: short stacking energy: -346.206
Base-Backbone interact. energy: -0.895
local terms energy: -360.255258
where:
bonds (distance) C4'-P energy: -68.714
bonds (distance) P-C4' energy: -64.472
flat angles C4'-P-C4' energy: -81.864
flat angles P-C4'-P energy: -45.935
tors. eta vs tors. theta energy: -99.270
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -1069.843108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.843108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.720014 (E_RNA)
where:
Base-Base interactions energy: -736.370
where: short stacking energy: -329.171
Base-Backbone interact. energy: -0.795
local terms energy: -334.555389
where:
bonds (distance) C4'-P energy: -57.397
bonds (distance) P-C4' energy: -75.262
flat angles C4'-P-C4' energy: -60.446
flat angles P-C4'-P energy: -50.972
tors. eta vs tors. theta energy: -90.479
Dist. restrs. and SS energy: 1.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -962.428685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.428685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.702892 (E_RNA)
where:
Base-Base interactions energy: -635.961
where: short stacking energy: -278.926
Base-Backbone interact. energy: -0.822
local terms energy: -326.920111
where:
bonds (distance) C4'-P energy: -72.698
bonds (distance) P-C4' energy: -65.407
flat angles C4'-P-C4' energy: -66.959
flat angles P-C4'-P energy: -42.135
tors. eta vs tors. theta energy: -79.722
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: 6
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -933.709610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.709610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.566798 (E_RNA)
where:
Base-Base interactions energy: -620.494
where: short stacking energy: -261.535
Base-Backbone interact. energy: -0.745
local terms energy: -324.327674
where:
bonds (distance) C4'-P energy: -65.102
bonds (distance) P-C4' energy: -76.358
flat angles C4'-P-C4' energy: -62.864
flat angles P-C4'-P energy: -53.467
tors. eta vs tors. theta energy: -66.537
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: 6, replica: 8
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -835.973391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.973391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.871951 (E_RNA)
where:
Base-Base interactions energy: -534.011
where: short stacking energy: -237.753
Base-Backbone interact. energy: 2.349
local terms energy: -305.209893
where:
bonds (distance) C4'-P energy: -57.748
bonds (distance) P-C4' energy: -76.907
flat angles C4'-P-C4' energy: -63.129
flat angles P-C4'-P energy: -38.950
tors. eta vs tors. theta energy: -68.475
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: 7, replica: 2
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -852.784679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.784679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.223050 (E_RNA)
where:
Base-Base interactions energy: -585.557
where: short stacking energy: -246.639
Base-Backbone interact. energy: 0.189
local terms energy: -268.855276
where:
bonds (distance) C4'-P energy: -43.894
bonds (distance) P-C4' energy: -61.791
flat angles C4'-P-C4' energy: -74.123
flat angles P-C4'-P energy: -37.589
tors. eta vs tors. theta energy: -51.458
Dist. restrs. and SS energy: 1.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -796.072663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.072663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.944488 (E_RNA)
where:
Base-Base interactions energy: -542.792
where: short stacking energy: -236.986
Base-Backbone interact. energy: 0.246
local terms energy: -256.397710
where:
bonds (distance) C4'-P energy: -45.977
bonds (distance) P-C4' energy: -59.015
flat angles C4'-P-C4' energy: -46.661
flat angles P-C4'-P energy: -49.356
tors. eta vs tors. theta energy: -55.388
Dist. restrs. and SS energy: 2.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -799.912362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.912362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.638383 (E_RNA)
where:
Base-Base interactions energy: -529.061
where: short stacking energy: -210.094
Base-Backbone interact. energy: -0.795
local terms energy: -270.781572
where:
bonds (distance) C4'-P energy: -66.608
bonds (distance) P-C4' energy: -54.138
flat angles C4'-P-C4' energy: -57.103
flat angles P-C4'-P energy: -43.822
tors. eta vs tors. theta energy: -49.110
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -711.617478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.617478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.233613 (E_RNA)
where:
Base-Base interactions energy: -448.537
where: short stacking energy: -169.945
Base-Backbone interact. energy: 0.486
local terms energy: -267.182935
where:
bonds (distance) C4'-P energy: -58.657
bonds (distance) P-C4' energy: -71.339
flat angles C4'-P-C4' energy: -55.234
flat angles P-C4'-P energy: -31.381
tors. eta vs tors. theta energy: -50.572
Dist. restrs. and SS energy: 3.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -1154.662264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.662264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.125909 (E_RNA)
where:
Base-Base interactions energy: -796.684
where: short stacking energy: -371.889
Base-Backbone interact. energy: -0.600
local terms energy: -357.841716
where:
bonds (distance) C4'-P energy: -56.634
bonds (distance) P-C4' energy: -73.089
flat angles C4'-P-C4' energy: -81.585
flat angles P-C4'-P energy: -45.205
tors. eta vs tors. theta energy: -101.329
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -1121.998056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.998056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.637594 (E_RNA)
where:
Base-Base interactions energy: -772.087
where: short stacking energy: -343.719
Base-Backbone interact. energy: -0.423
local terms energy: -350.127701
where:
bonds (distance) C4'-P energy: -58.260
bonds (distance) P-C4' energy: -69.631
flat angles C4'-P-C4' energy: -79.268
flat angles P-C4'-P energy: -50.731
tors. eta vs tors. theta energy: -92.237
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -1058.013572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.013572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.980802 (E_RNA)
where:
Base-Base interactions energy: -711.174
where: short stacking energy: -328.328
Base-Backbone interact. energy: -0.440
local terms energy: -350.366860
where:
bonds (distance) C4'-P energy: -65.534
bonds (distance) P-C4' energy: -72.948
flat angles C4'-P-C4' energy: -66.610
flat angles P-C4'-P energy: -52.392
tors. eta vs tors. theta energy: -92.883
Dist. restrs. and SS energy: 3.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -1001.198996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.198996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.653812 (E_RNA)
where:
Base-Base interactions energy: -682.886
where: short stacking energy: -279.963
Base-Backbone interact. energy: 0.411
local terms energy: -328.178510
where:
bonds (distance) C4'-P energy: -69.848
bonds (distance) P-C4' energy: -57.786
flat angles C4'-P-C4' energy: -76.350
flat angles P-C4'-P energy: -50.539
tors. eta vs tors. theta energy: -73.656
Dist. restrs. and SS energy: 9.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -932.762502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.762502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.325445 (E_RNA)
where:
Base-Base interactions energy: -617.361
where: short stacking energy: -276.329
Base-Backbone interact. energy: -0.237
local terms energy: -315.727537
where:
bonds (distance) C4'-P energy: -60.514
bonds (distance) P-C4' energy: -69.668
flat angles C4'-P-C4' energy: -68.936
flat angles P-C4'-P energy: -42.829
tors. eta vs tors. theta energy: -73.781
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -887.462108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.462108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.076786 (E_RNA)
where:
Base-Base interactions energy: -596.375
where: short stacking energy: -243.752
Base-Backbone interact. energy: -0.450
local terms energy: -292.251323
where:
bonds (distance) C4'-P energy: -58.358
bonds (distance) P-C4' energy: -64.135
flat angles C4'-P-C4' energy: -68.391
flat angles P-C4'-P energy: -41.396
tors. eta vs tors. theta energy: -59.971
Dist. restrs. and SS energy: 1.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -834.524997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.524997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.426166 (E_RNA)
where:
Base-Base interactions energy: -558.052
where: short stacking energy: -247.878
Base-Backbone interact. energy: -0.460
local terms energy: -278.914098
where:
bonds (distance) C4'-P energy: -47.456
bonds (distance) P-C4' energy: -64.073
flat angles C4'-P-C4' energy: -68.971
flat angles P-C4'-P energy: -26.934
tors. eta vs tors. theta energy: -71.480
Dist. restrs. and SS energy: 2.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -828.892776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.892776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.330918 (E_RNA)
where:
Base-Base interactions energy: -561.662
where: short stacking energy: -248.625
Base-Backbone interact. energy: 1.121
local terms energy: -268.789923
where:
bonds (distance) C4'-P energy: -57.666
bonds (distance) P-C4' energy: -45.126
flat angles C4'-P-C4' energy: -54.338
flat angles P-C4'-P energy: -44.355
tors. eta vs tors. theta energy: -67.305
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -754.177083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.177083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.701681 (E_RNA)
where:
Base-Base interactions energy: -513.753
where: short stacking energy: -219.002
Base-Backbone interact. energy: -1.091
local terms energy: -240.857711
where:
bonds (distance) C4'-P energy: -50.636
bonds (distance) P-C4' energy: -52.003
flat angles C4'-P-C4' energy: -63.278
flat angles P-C4'-P energy: -34.634
tors. eta vs tors. theta energy: -40.306
Dist. restrs. and SS energy: 1.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -709.180724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.180724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.388198 (E_RNA)
where:
Base-Base interactions energy: -462.894
where: short stacking energy: -195.107
Base-Backbone interact. energy: 0.642
local terms energy: -254.136286
where:
bonds (distance) C4'-P energy: -45.757
bonds (distance) P-C4' energy: -63.709
flat angles C4'-P-C4' energy: -69.934
flat angles P-C4'-P energy: -25.263
tors. eta vs tors. theta energy: -49.474
Dist. restrs. and SS energy: 7.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -1179.601358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.601358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.437364 (E_RNA)
where:
Base-Base interactions energy: -805.443
where: short stacking energy: -379.723
Base-Backbone interact. energy: -0.139
local terms energy: -374.855478
where:
bonds (distance) C4'-P energy: -66.156
bonds (distance) P-C4' energy: -62.506
flat angles C4'-P-C4' energy: -79.201
flat angles P-C4'-P energy: -50.642
tors. eta vs tors. theta energy: -116.350
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: 2, replica: 3
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -1112.270595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.270595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.391411 (E_RNA)
where:
Base-Base interactions energy: -758.602
where: short stacking energy: -344.134
Base-Backbone interact. energy: -0.509
local terms energy: -353.280345
where:
bonds (distance) C4'-P energy: -61.881
bonds (distance) P-C4' energy: -70.719
flat angles C4'-P-C4' energy: -76.080
flat angles P-C4'-P energy: -40.189
tors. eta vs tors. theta energy: -104.411
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -1076.778883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.778883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.271924 (E_RNA)
where:
Base-Base interactions energy: -728.592
where: short stacking energy: -339.876
Base-Backbone interact. energy: -0.518
local terms energy: -350.162617
where:
bonds (distance) C4'-P energy: -71.019
bonds (distance) P-C4' energy: -57.854
flat angles C4'-P-C4' energy: -78.190
flat angles P-C4'-P energy: -46.312
tors. eta vs tors. theta energy: -96.787
Dist. restrs. and SS energy: 2.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -974.217031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.217031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.808734 (E_RNA)
where:
Base-Base interactions energy: -673.510
where: short stacking energy: -271.140
Base-Backbone interact. energy: -0.635
local terms energy: -309.663463
where:
bonds (distance) C4'-P energy: -60.092
bonds (distance) P-C4' energy: -65.266
flat angles C4'-P-C4' energy: -71.727
flat angles P-C4'-P energy: -49.762
tors. eta vs tors. theta energy: -62.817
Dist. restrs. and SS energy: 9.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -970.194636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.194636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.122532 (E_RNA)
where:
Base-Base interactions energy: -651.297
where: short stacking energy: -276.067
Base-Backbone interact. energy: -4.167
local terms energy: -315.657831
where:
bonds (distance) C4'-P energy: -62.889
bonds (distance) P-C4' energy: -58.895
flat angles C4'-P-C4' energy: -72.471
flat angles P-C4'-P energy: -44.243
tors. eta vs tors. theta energy: -77.160
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: 2
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -902.286917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.286917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.875134 (E_RNA)
where:
Base-Base interactions energy: -604.267
where: short stacking energy: -247.382
Base-Backbone interact. energy: -0.196
local terms energy: -298.412190
where:
bonds (distance) C4'-P energy: -66.332
bonds (distance) P-C4' energy: -64.164
flat angles C4'-P-C4' energy: -66.240
flat angles P-C4'-P energy: -42.644
tors. eta vs tors. theta energy: -59.032
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -842.770480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.770480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.820911 (E_RNA)
where:
Base-Base interactions energy: -554.929
where: short stacking energy: -237.796
Base-Backbone interact. energy: -1.190
local terms energy: -288.701427
where:
bonds (distance) C4'-P energy: -68.252
bonds (distance) P-C4' energy: -47.433
flat angles C4'-P-C4' energy: -69.866
flat angles P-C4'-P energy: -42.247
tors. eta vs tors. theta energy: -60.904
Dist. restrs. and SS energy: 2.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -820.448272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.448272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.337594 (E_RNA)
where:
Base-Base interactions energy: -561.233
where: short stacking energy: -228.318
Base-Backbone interact. energy: -1.674
local terms energy: -258.430195
where:
bonds (distance) C4'-P energy: -51.802
bonds (distance) P-C4' energy: -68.322
flat angles C4'-P-C4' energy: -60.191
flat angles P-C4'-P energy: -32.361
tors. eta vs tors. theta energy: -45.754
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -819.882026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.882026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.258932 (E_RNA)
where:
Base-Base interactions energy: -549.223
where: short stacking energy: -231.940
Base-Backbone interact. energy: -2.926
local terms energy: -269.110153
where:
bonds (distance) C4'-P energy: -55.067
bonds (distance) P-C4' energy: -47.267
flat angles C4'-P-C4' energy: -68.768
flat angles P-C4'-P energy: -42.622
tors. eta vs tors. theta energy: -55.385
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: 10, replica: 4
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -722.411370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.411370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.284245 (E_RNA)
where:
Base-Base interactions energy: -461.572
where: short stacking energy: -205.723
Base-Backbone interact. energy: -0.667
local terms energy: -264.045697
where:
bonds (distance) C4'-P energy: -49.545
bonds (distance) P-C4' energy: -67.554
flat angles C4'-P-C4' energy: -61.988
flat angles P-C4'-P energy: -38.955
tors. eta vs tors. theta energy: -46.003
Dist. restrs. and SS energy: 3.873 (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: 9
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -1175.336115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.336115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.555993 (E_RNA)
where:
Base-Base interactions energy: -784.470
where: short stacking energy: -376.609
Base-Backbone interact. energy: -1.042
local terms energy: -390.043965
where:
bonds (distance) C4'-P energy: -67.328
bonds (distance) P-C4' energy: -70.842
flat angles C4'-P-C4' energy: -80.764
flat angles P-C4'-P energy: -57.199
tors. eta vs tors. theta energy: -113.912
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -1099.695175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.695175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.397977 (E_RNA)
where:
Base-Base interactions energy: -745.868
where: short stacking energy: -315.796
Base-Backbone interact. energy: -0.302
local terms energy: -354.228606
where:
bonds (distance) C4'-P energy: -73.517
bonds (distance) P-C4' energy: -67.072
flat angles C4'-P-C4' energy: -75.442
flat angles P-C4'-P energy: -40.006
tors. eta vs tors. theta energy: -98.191
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -1089.799579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.799579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.293648 (E_RNA)
where:
Base-Base interactions energy: -734.580
where: short stacking energy: -338.536
Base-Backbone interact. energy: -1.185
local terms energy: -355.528703
where:
bonds (distance) C4'-P energy: -65.554
bonds (distance) P-C4' energy: -71.917
flat angles C4'-P-C4' energy: -73.972
flat angles P-C4'-P energy: -47.166
tors. eta vs tors. theta energy: -96.921
Dist. restrs. and SS energy: 1.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -1026.188289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.188289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.482870 (E_RNA)
where:
Base-Base interactions energy: -689.841
where: short stacking energy: -315.056
Base-Backbone interact. energy: -0.927
local terms energy: -335.715348
where:
bonds (distance) C4'-P energy: -62.947
bonds (distance) P-C4' energy: -67.769
flat angles C4'-P-C4' energy: -70.491
flat angles P-C4'-P energy: -44.965
tors. eta vs tors. theta energy: -89.543
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: 5, replica: 6
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -924.586715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.586715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.025495 (E_RNA)
where:
Base-Base interactions energy: -640.630
where: short stacking energy: -268.599
Base-Backbone interact. energy: -1.586
local terms energy: -288.809488
where:
bonds (distance) C4'-P energy: -67.922
bonds (distance) P-C4' energy: -56.676
flat angles C4'-P-C4' energy: -62.449
flat angles P-C4'-P energy: -39.385
tors. eta vs tors. theta energy: -62.376
Dist. restrs. and SS energy: 6.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -890.728211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.728211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.582094 (E_RNA)
where:
Base-Base interactions energy: -607.746
where: short stacking energy: -247.002
Base-Backbone interact. energy: -2.508
local terms energy: -283.328643
where:
bonds (distance) C4'-P energy: -59.349
bonds (distance) P-C4' energy: -54.427
flat angles C4'-P-C4' energy: -71.145
flat angles P-C4'-P energy: -43.467
tors. eta vs tors. theta energy: -54.940
Dist. restrs. and SS energy: 2.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -832.845054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.845054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.724745 (E_RNA)
where:
Base-Base interactions energy: -561.906
where: short stacking energy: -242.830
Base-Backbone interact. energy: 2.792
local terms energy: -274.610530
where:
bonds (distance) C4'-P energy: -65.367
bonds (distance) P-C4' energy: -51.488
flat angles C4'-P-C4' energy: -67.039
flat angles P-C4'-P energy: -25.814
tors. eta vs tors. theta energy: -64.903
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: 8, replica: 7
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -768.799201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.799201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.876354 (E_RNA)
where:
Base-Base interactions energy: -510.488
where: short stacking energy: -213.948
Base-Backbone interact. energy: 1.701
local terms energy: -261.089591
where:
bonds (distance) C4'-P energy: -59.740
bonds (distance) P-C4' energy: -63.783
flat angles C4'-P-C4' energy: -51.772
flat angles P-C4'-P energy: -35.625
tors. eta vs tors. theta energy: -50.169
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: 9, replica: 5
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -776.195391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.195391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.553222 (E_RNA)
where:
Base-Base interactions energy: -539.008
where: short stacking energy: -222.693
Base-Backbone interact. energy: -1.360
local terms energy: -236.185649
where:
bonds (distance) C4'-P energy: -49.397
bonds (distance) P-C4' energy: -41.909
flat angles C4'-P-C4' energy: -58.117
flat angles P-C4'-P energy: -38.173
tors. eta vs tors. theta energy: -48.589
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -741.204591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.204591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.170677 (E_RNA)
where:
Base-Base interactions energy: -505.183
where: short stacking energy: -202.692
Base-Backbone interact. energy: 0.135
local terms energy: -242.122362
where:
bonds (distance) C4'-P energy: -62.022
bonds (distance) P-C4' energy: -57.163
flat angles C4'-P-C4' energy: -41.941
flat angles P-C4'-P energy: -28.848
tors. eta vs tors. theta energy: -52.148
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: 1, replica: 9
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -1174.274940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.274940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.744427 (E_RNA)
where:
Base-Base interactions energy: -787.518
where: short stacking energy: -360.520
Base-Backbone interact. energy: 0.131
local terms energy: -387.357274
where:
bonds (distance) C4'-P energy: -62.240
bonds (distance) P-C4' energy: -78.764
flat angles C4'-P-C4' energy: -78.826
flat angles P-C4'-P energy: -59.225
tors. eta vs tors. theta energy: -108.303
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: 2, replica: 3
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -1119.308051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.308051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.915629 (E_RNA)
where:
Base-Base interactions energy: -759.099
where: short stacking energy: -347.052
Base-Backbone interact. energy: -0.637
local terms energy: -360.179733
where:
bonds (distance) C4'-P energy: -64.162
bonds (distance) P-C4' energy: -74.946
flat angles C4'-P-C4' energy: -74.881
flat angles P-C4'-P energy: -51.698
tors. eta vs tors. theta energy: -94.494
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: 3, replica: 1
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -1089.322637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.322637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.019577 (E_RNA)
where:
Base-Base interactions energy: -742.495
where: short stacking energy: -344.070
Base-Backbone interact. energy: 0.599
local terms energy: -348.123446
where:
bonds (distance) C4'-P energy: -60.055
bonds (distance) P-C4' energy: -57.741
flat angles C4'-P-C4' energy: -79.859
flat angles P-C4'-P energy: -43.192
tors. eta vs tors. theta energy: -107.277
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -1033.826666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.826666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.040562 (E_RNA)
where:
Base-Base interactions energy: -704.612
where: short stacking energy: -317.238
Base-Backbone interact. energy: 0.487
local terms energy: -329.915965
where:
bonds (distance) C4'-P energy: -62.742
bonds (distance) P-C4' energy: -64.813
flat angles C4'-P-C4' energy: -68.265
flat angles P-C4'-P energy: -42.289
tors. eta vs tors. theta energy: -91.806
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -919.951894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.951894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.714918 (E_RNA)
where:
Base-Base interactions energy: -645.982
where: short stacking energy: -281.259
Base-Backbone interact. energy: -0.326
local terms energy: -289.407393
where:
bonds (distance) C4'-P energy: -52.461
bonds (distance) P-C4' energy: -56.871
flat angles C4'-P-C4' energy: -63.267
flat angles P-C4'-P energy: -45.920
tors. eta vs tors. theta energy: -70.889
Dist. restrs. and SS energy: 15.763 (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: 2
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -894.987749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.987749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.793818 (E_RNA)
where:
Base-Base interactions energy: -603.137
where: short stacking energy: -255.529
Base-Backbone interact. energy: -0.724
local terms energy: -293.932971
where:
bonds (distance) C4'-P energy: -53.453
bonds (distance) P-C4' energy: -59.597
flat angles C4'-P-C4' energy: -66.288
flat angles P-C4'-P energy: -46.259
tors. eta vs tors. theta energy: -68.336
Dist. restrs. and SS energy: 2.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -823.015764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.015764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.635895 (E_RNA)
where:
Base-Base interactions energy: -522.345
where: short stacking energy: -234.851
Base-Backbone interact. energy: -0.928
local terms energy: -300.363283
where:
bonds (distance) C4'-P energy: -66.204
bonds (distance) P-C4' energy: -74.218
flat angles C4'-P-C4' energy: -63.148
flat angles P-C4'-P energy: -42.669
tors. eta vs tors. theta energy: -54.124
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -753.690261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.690261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.417721 (E_RNA)
where:
Base-Base interactions energy: -509.864
where: short stacking energy: -211.937
Base-Backbone interact. energy: -1.164
local terms energy: -243.390632
where:
bonds (distance) C4'-P energy: -46.884
bonds (distance) P-C4' energy: -66.203
flat angles C4'-P-C4' energy: -65.134
flat angles P-C4'-P energy: -31.984
tors. eta vs tors. theta energy: -33.186
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: 9, replica: 4
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -796.137522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.137522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.937226 (E_RNA)
where:
Base-Base interactions energy: -550.106
where: short stacking energy: -231.915
Base-Backbone interact. energy: 1.906
local terms energy: -248.737308
where:
bonds (distance) C4'-P energy: -47.161
bonds (distance) P-C4' energy: -48.024
flat angles C4'-P-C4' energy: -55.952
flat angles P-C4'-P energy: -43.274
tors. eta vs tors. theta energy: -54.327
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: 10, replica: 5
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -722.995967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.995967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.129163 (E_RNA)
where:
Base-Base interactions energy: -468.103
where: short stacking energy: -185.934
Base-Backbone interact. energy: 2.178
local terms energy: -258.203735
where:
bonds (distance) C4'-P energy: -55.047
bonds (distance) P-C4' energy: -57.119
flat angles C4'-P-C4' energy: -53.233
flat angles P-C4'-P energy: -48.317
tors. eta vs tors. theta energy: -44.488
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -1173.822713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.822713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.066953 (E_RNA)
where:
Base-Base interactions energy: -787.201
where: short stacking energy: -361.952
Base-Backbone interact. energy: -0.486
local terms energy: -386.380237
where:
bonds (distance) C4'-P energy: -67.553
bonds (distance) P-C4' energy: -66.606
flat angles C4'-P-C4' energy: -83.682
flat angles P-C4'-P energy: -58.040
tors. eta vs tors. theta energy: -110.500
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -1126.342182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.342182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.744842 (E_RNA)
where:
Base-Base interactions energy: -761.980
where: short stacking energy: -351.444
Base-Backbone interact. energy: 0.196
local terms energy: -364.961178
where:
bonds (distance) C4'-P energy: -73.355
bonds (distance) P-C4' energy: -70.040
flat angles C4'-P-C4' energy: -77.058
flat angles P-C4'-P energy: -51.878
tors. eta vs tors. theta energy: -92.630
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -1068.305650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.305650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.560559 (E_RNA)
where:
Base-Base interactions energy: -722.207
where: short stacking energy: -324.084
Base-Backbone interact. energy: 4.838
local terms energy: -354.191280
where:
bonds (distance) C4'-P energy: -67.904
bonds (distance) P-C4' energy: -62.553
flat angles C4'-P-C4' energy: -76.565
flat angles P-C4'-P energy: -50.403
tors. eta vs tors. theta energy: -96.766
Dist. restrs. and SS energy: 3.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -1054.791112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.791112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.861127 (E_RNA)
where:
Base-Base interactions energy: -701.283
where: short stacking energy: -332.627
Base-Backbone interact. energy: -4.573
local terms energy: -350.004810
where:
bonds (distance) C4'-P energy: -60.174
bonds (distance) P-C4' energy: -72.885
flat angles C4'-P-C4' energy: -68.841
flat angles P-C4'-P energy: -44.150
tors. eta vs tors. theta energy: -103.954
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -929.496701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.496701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.612834 (E_RNA)
where:
Base-Base interactions energy: -633.267
where: short stacking energy: -286.293
Base-Backbone interact. energy: -2.736
local terms energy: -306.609522
where:
bonds (distance) C4'-P energy: -65.501
bonds (distance) P-C4' energy: -63.658
flat angles C4'-P-C4' energy: -70.241
flat angles P-C4'-P energy: -31.129
tors. eta vs tors. theta energy: -76.080
Dist. restrs. and SS energy: 13.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -879.444751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.444751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.924749 (E_RNA)
where:
Base-Base interactions energy: -600.305
where: short stacking energy: -245.299
Base-Backbone interact. energy: 0.129
local terms energy: -279.748949
where:
bonds (distance) C4'-P energy: -61.037
bonds (distance) P-C4' energy: -58.551
flat angles C4'-P-C4' energy: -63.844
flat angles P-C4'-P energy: -43.434
tors. eta vs tors. theta energy: -52.883
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: 7, replica: 2
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -819.934709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.934709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.599547 (E_RNA)
where:
Base-Base interactions energy: -568.508
where: short stacking energy: -222.780
Base-Backbone interact. energy: 0.413
local terms energy: -252.505276
where:
bonds (distance) C4'-P energy: -53.917
bonds (distance) P-C4' energy: -52.156
flat angles C4'-P-C4' energy: -69.538
flat angles P-C4'-P energy: -38.626
tors. eta vs tors. theta energy: -38.268
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: 8, replica: 4
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -826.267188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.267188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.688296 (E_RNA)
where:
Base-Base interactions energy: -553.497
where: short stacking energy: -240.650
Base-Backbone interact. energy: -0.070
local terms energy: -273.121466
where:
bonds (distance) C4'-P energy: -62.296
bonds (distance) P-C4' energy: -51.797
flat angles C4'-P-C4' energy: -55.819
flat angles P-C4'-P energy: -39.638
tors. eta vs tors. theta energy: -63.571
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -781.074207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.074207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.041019 (E_RNA)
where:
Base-Base interactions energy: -510.246
where: short stacking energy: -227.648
Base-Backbone interact. energy: 0.710
local terms energy: -272.505063
where:
bonds (distance) C4'-P energy: -59.093
bonds (distance) P-C4' energy: -63.084
flat angles C4'-P-C4' energy: -58.364
flat angles P-C4'-P energy: -36.327
tors. eta vs tors. theta energy: -55.636
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: 10, replica: 5
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -714.313678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.313678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.277686 (E_RNA)
where:
Base-Base interactions energy: -464.907
where: short stacking energy: -199.457
Base-Backbone interact. energy: -1.197
local terms energy: -252.173091
where:
bonds (distance) C4'-P energy: -62.777
bonds (distance) P-C4' energy: -47.080
flat angles C4'-P-C4' energy: -60.169
flat angles P-C4'-P energy: -37.090
tors. eta vs tors. theta energy: -45.057
Dist. restrs. and SS energy: 3.964 (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: 9
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -1172.818912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.818912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.265073 (E_RNA)
where:
Base-Base interactions energy: -787.155
where: short stacking energy: -354.846
Base-Backbone interact. energy: -0.644
local terms energy: -385.466741
where:
bonds (distance) C4'-P energy: -68.707
bonds (distance) P-C4' energy: -75.444
flat angles C4'-P-C4' energy: -81.223
flat angles P-C4'-P energy: -58.199
tors. eta vs tors. theta energy: -101.893
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: 2, replica: 3
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -1107.830215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.830215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.014628 (E_RNA)
where:
Base-Base interactions energy: -741.828
where: short stacking energy: -348.272
Base-Backbone interact. energy: -1.777
local terms energy: -364.409640
where:
bonds (distance) C4'-P energy: -64.837
bonds (distance) P-C4' energy: -70.572
flat angles C4'-P-C4' energy: -73.907
flat angles P-C4'-P energy: -55.315
tors. eta vs tors. theta energy: -99.779
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -1084.438146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.438146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.187492 (E_RNA)
where:
Base-Base interactions energy: -729.426
where: short stacking energy: -326.562
Base-Backbone interact. energy: -1.661
local terms energy: -354.100449
where:
bonds (distance) C4'-P energy: -61.751
bonds (distance) P-C4' energy: -62.861
flat angles C4'-P-C4' energy: -74.173
flat angles P-C4'-P energy: -52.196
tors. eta vs tors. theta energy: -103.120
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: 4, replica: 1
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -1044.792856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.792856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.264474 (E_RNA)
where:
Base-Base interactions energy: -709.907
where: short stacking energy: -320.684
Base-Backbone interact. energy: -1.193
local terms energy: -335.164442
where:
bonds (distance) C4'-P energy: -56.762
bonds (distance) P-C4' energy: -72.645
flat angles C4'-P-C4' energy: -79.117
flat angles P-C4'-P energy: -44.922
tors. eta vs tors. theta energy: -81.718
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -957.075707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.075707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.904363 (E_RNA)
where:
Base-Base interactions energy: -655.982
where: short stacking energy: -279.929
Base-Backbone interact. energy: -1.552
local terms energy: -311.370075
where:
bonds (distance) C4'-P energy: -68.507
bonds (distance) P-C4' energy: -59.427
flat angles C4'-P-C4' energy: -64.840
flat angles P-C4'-P energy: -41.889
tors. eta vs tors. theta energy: -76.707
Dist. restrs. and SS energy: 11.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -907.889285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.889285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.350417 (E_RNA)
where:
Base-Base interactions energy: -606.912
where: short stacking energy: -264.550
Base-Backbone interact. energy: -1.550
local terms energy: -299.888137
where:
bonds (distance) C4'-P energy: -52.277
bonds (distance) P-C4' energy: -67.541
flat angles C4'-P-C4' energy: -70.718
flat angles P-C4'-P energy: -43.542
tors. eta vs tors. theta energy: -65.810
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -854.803969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.803969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.360590 (E_RNA)
where:
Base-Base interactions energy: -565.876
where: short stacking energy: -248.346
Base-Backbone interact. energy: -1.203
local terms energy: -288.281364
where:
bonds (distance) C4'-P energy: -60.076
bonds (distance) P-C4' energy: -67.780
flat angles C4'-P-C4' energy: -56.218
flat angles P-C4'-P energy: -38.515
tors. eta vs tors. theta energy: -65.692
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -778.598373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.598373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.420437 (E_RNA)
where:
Base-Base interactions energy: -528.131
where: short stacking energy: -218.826
Base-Backbone interact. energy: 0.355
local terms energy: -252.645273
where:
bonds (distance) C4'-P energy: -42.341
bonds (distance) P-C4' energy: -63.322
flat angles C4'-P-C4' energy: -67.829
flat angles P-C4'-P energy: -34.238
tors. eta vs tors. theta energy: -44.915
Dist. restrs. and SS energy: 1.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -773.565590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.565590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.174443 (E_RNA)
where:
Base-Base interactions energy: -506.530
where: short stacking energy: -223.396
Base-Backbone interact. energy: -1.769
local terms energy: -266.875922
where:
bonds (distance) C4'-P energy: -54.497
bonds (distance) P-C4' energy: -69.548
flat angles C4'-P-C4' energy: -55.811
flat angles P-C4'-P energy: -27.790
tors. eta vs tors. theta energy: -59.229
Dist. restrs. and SS energy: 1.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -715.001006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.001006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.669085 (E_RNA)
where:
Base-Base interactions energy: -474.292
where: short stacking energy: -191.658
Base-Backbone interact. energy: 0.574
local terms energy: -241.951602
where:
bonds (distance) C4'-P energy: -54.089
bonds (distance) P-C4' energy: -59.167
flat angles C4'-P-C4' energy: -59.332
flat angles P-C4'-P energy: -31.947
tors. eta vs tors. theta energy: -37.417
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: 1, replica: 9
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -1176.236353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.236353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.572154 (E_RNA)
where:
Base-Base interactions energy: -787.276
where: short stacking energy: -378.378
Base-Backbone interact. energy: -0.272
local terms energy: -389.024186
where:
bonds (distance) C4'-P energy: -62.366
bonds (distance) P-C4' energy: -81.069
flat angles C4'-P-C4' energy: -83.634
flat angles P-C4'-P energy: -48.788
tors. eta vs tors. theta energy: -113.167
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -1131.637822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.637822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.013286 (E_RNA)
where:
Base-Base interactions energy: -770.371
where: short stacking energy: -347.568
Base-Backbone interact. energy: -0.298
local terms energy: -361.343578
where:
bonds (distance) C4'-P energy: -65.541
bonds (distance) P-C4' energy: -69.490
flat angles C4'-P-C4' energy: -75.095
flat angles P-C4'-P energy: -44.135
tors. eta vs tors. theta energy: -107.082
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -1076.019174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.019174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.806496 (E_RNA)
where:
Base-Base interactions energy: -716.199
where: short stacking energy: -319.389
Base-Backbone interact. energy: -1.420
local terms energy: -359.187663
where:
bonds (distance) C4'-P energy: -72.834
bonds (distance) P-C4' energy: -62.521
flat angles C4'-P-C4' energy: -74.128
flat angles P-C4'-P energy: -54.253
tors. eta vs tors. theta energy: -95.452
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: 1
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -1020.459019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.459019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.829948 (E_RNA)
where:
Base-Base interactions energy: -692.704
where: short stacking energy: -316.427
Base-Backbone interact. energy: 2.012
local terms energy: -332.138251
where:
bonds (distance) C4'-P energy: -61.148
bonds (distance) P-C4' energy: -62.886
flat angles C4'-P-C4' energy: -72.754
flat angles P-C4'-P energy: -48.903
tors. eta vs tors. theta energy: -86.447
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: 5, replica: 6
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -940.508470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.508470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.123720 (E_RNA)
where:
Base-Base interactions energy: -644.416
where: short stacking energy: -266.617
Base-Backbone interact. energy: 0.149
local terms energy: -309.856651
where:
bonds (distance) C4'-P energy: -62.138
bonds (distance) P-C4' energy: -62.777
flat angles C4'-P-C4' energy: -73.988
flat angles P-C4'-P energy: -44.172
tors. eta vs tors. theta energy: -66.781
Dist. restrs. and SS energy: 13.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -860.149516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.149516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.986279 (E_RNA)
where:
Base-Base interactions energy: -565.580
where: short stacking energy: -250.887
Base-Backbone interact. energy: -1.402
local terms energy: -294.003445
where:
bonds (distance) C4'-P energy: -53.805
bonds (distance) P-C4' energy: -60.884
flat angles C4'-P-C4' energy: -68.140
flat angles P-C4'-P energy: -43.852
tors. eta vs tors. theta energy: -67.323
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -866.143864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.143864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.293761 (E_RNA)
where:
Base-Base interactions energy: -585.508
where: short stacking energy: -248.863
Base-Backbone interact. energy: 1.990
local terms energy: -282.775212
where:
bonds (distance) C4'-P energy: -66.332
bonds (distance) P-C4' energy: -62.962
flat angles C4'-P-C4' energy: -53.797
flat angles P-C4'-P energy: -38.319
tors. eta vs tors. theta energy: -61.365
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -812.885032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.885032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.314540 (E_RNA)
where:
Base-Base interactions energy: -537.659
where: short stacking energy: -242.290
Base-Backbone interact. energy: -0.039
local terms energy: -275.616491
where:
bonds (distance) C4'-P energy: -60.761
bonds (distance) P-C4' energy: -59.768
flat angles C4'-P-C4' energy: -56.592
flat angles P-C4'-P energy: -34.297
tors. eta vs tors. theta energy: -64.198
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -751.290051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.290051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.653103 (E_RNA)
where:
Base-Base interactions energy: -507.337
where: short stacking energy: -179.394
Base-Backbone interact. energy: 0.832
local terms energy: -247.148995
where:
bonds (distance) C4'-P energy: -59.746
bonds (distance) P-C4' energy: -62.436
flat angles C4'-P-C4' energy: -53.097
flat angles P-C4'-P energy: -29.686
tors. eta vs tors. theta energy: -42.184
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -712.133505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.133505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.468048 (E_RNA)
where:
Base-Base interactions energy: -484.823
where: short stacking energy: -199.273
Base-Backbone interact. energy: -1.140
local terms energy: -227.505069
where:
bonds (distance) C4'-P energy: -59.636
bonds (distance) P-C4' energy: -45.898
flat angles C4'-P-C4' energy: -47.412
flat angles P-C4'-P energy: -32.209
tors. eta vs tors. theta energy: -42.349
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -1184.289778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.289778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.449930 (E_RNA)
where:
Base-Base interactions energy: -781.816
where: short stacking energy: -378.751
Base-Backbone interact. energy: -0.143
local terms energy: -402.490683
where:
bonds (distance) C4'-P energy: -73.262
bonds (distance) P-C4' energy: -72.267
flat angles C4'-P-C4' energy: -79.534
flat angles P-C4'-P energy: -61.099
tors. eta vs tors. theta energy: -116.329
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -1152.149497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.149497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.579712 (E_RNA)
where:
Base-Base interactions energy: -779.367
where: short stacking energy: -355.320
Base-Backbone interact. energy: -0.774
local terms energy: -372.439135
where:
bonds (distance) C4'-P energy: -58.331
bonds (distance) P-C4' energy: -74.723
flat angles C4'-P-C4' energy: -75.549
flat angles P-C4'-P energy: -51.810
tors. eta vs tors. theta energy: -112.027
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: 3, replica: 1
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -1038.558831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.558831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.174009 (E_RNA)
where:
Base-Base interactions energy: -696.252
where: short stacking energy: -306.751
Base-Backbone interact. energy: -0.792
local terms energy: -342.130711
where:
bonds (distance) C4'-P energy: -77.154
bonds (distance) P-C4' energy: -65.876
flat angles C4'-P-C4' energy: -66.772
flat angles P-C4'-P energy: -51.010
tors. eta vs tors. theta energy: -81.319
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: 4, replica: 10
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -1032.363765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.363765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.960104 (E_RNA)
where:
Base-Base interactions energy: -711.304
where: short stacking energy: -316.343
Base-Backbone interact. energy: 0.818
local terms energy: -322.474102
where:
bonds (distance) C4'-P energy: -60.096
bonds (distance) P-C4' energy: -57.880
flat angles C4'-P-C4' energy: -71.596
flat angles P-C4'-P energy: -49.120
tors. eta vs tors. theta energy: -83.782
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -950.574229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.574229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.472107 (E_RNA)
where:
Base-Base interactions energy: -646.188
where: short stacking energy: -293.311
Base-Backbone interact. energy: 2.042
local terms energy: -319.326124
where:
bonds (distance) C4'-P energy: -55.222
bonds (distance) P-C4' energy: -67.057
flat angles C4'-P-C4' energy: -75.747
flat angles P-C4'-P energy: -54.242
tors. eta vs tors. theta energy: -67.059
Dist. restrs. and SS energy: 12.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -874.184730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.184730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.513500 (E_RNA)
where:
Base-Base interactions energy: -571.989
where: short stacking energy: -246.084
Base-Backbone interact. energy: 0.702
local terms energy: -303.226548
where:
bonds (distance) C4'-P energy: -57.389
bonds (distance) P-C4' energy: -58.773
flat angles C4'-P-C4' energy: -77.098
flat angles P-C4'-P energy: -41.894
tors. eta vs tors. theta energy: -68.072
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -869.230930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.230930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.836553 (E_RNA)
where:
Base-Base interactions energy: -602.509
where: short stacking energy: -255.663
Base-Backbone interact. energy: -1.236
local terms energy: -266.091100
where:
bonds (distance) C4'-P energy: -48.321
bonds (distance) P-C4' energy: -58.507
flat angles C4'-P-C4' energy: -61.067
flat angles P-C4'-P energy: -36.718
tors. eta vs tors. theta energy: -61.478
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: 8, replica: 7
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -855.389164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.389164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.947161 (E_RNA)
where:
Base-Base interactions energy: -573.495
where: short stacking energy: -246.879
Base-Backbone interact. energy: -2.355
local terms energy: -280.097850
where:
bonds (distance) C4'-P energy: -53.613
bonds (distance) P-C4' energy: -60.975
flat angles C4'-P-C4' energy: -62.832
flat angles P-C4'-P energy: -40.094
tors. eta vs tors. theta energy: -62.584
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -741.021429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.021429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.478309 (E_RNA)
where:
Base-Base interactions energy: -497.964
where: short stacking energy: -206.168
Base-Backbone interact. energy: -0.724
local terms energy: -244.790227
where:
bonds (distance) C4'-P energy: -66.349
bonds (distance) P-C4' energy: -67.058
flat angles C4'-P-C4' energy: -52.530
flat angles P-C4'-P energy: -21.673
tors. eta vs tors. theta energy: -37.180
Dist. restrs. and SS energy: 2.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -696.792171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.792171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.741342 (E_RNA)
where:
Base-Base interactions energy: -469.068
where: short stacking energy: -193.082
Base-Backbone interact. energy: -0.480
local terms energy: -228.193017
where:
bonds (distance) C4'-P energy: -58.124
bonds (distance) P-C4' energy: -54.097
flat angles C4'-P-C4' energy: -58.804
flat angles P-C4'-P energy: -18.828
tors. eta vs tors. theta energy: -38.339
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: 1, replica: 9
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -1186.039769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.039769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.309575 (E_RNA)
where:
Base-Base interactions energy: -792.596
where: short stacking energy: -381.119
Base-Backbone interact. energy: -0.275
local terms energy: -393.438801
where:
bonds (distance) C4'-P energy: -75.103
bonds (distance) P-C4' energy: -73.001
flat angles C4'-P-C4' energy: -77.641
flat angles P-C4'-P energy: -53.467
tors. eta vs tors. theta energy: -114.227
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -1152.726094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.726094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.397688 (E_RNA)
where:
Base-Base interactions energy: -798.643
where: short stacking energy: -345.696
Base-Backbone interact. energy: -1.350
local terms energy: -354.405398
where:
bonds (distance) C4'-P energy: -69.832
bonds (distance) P-C4' energy: -67.896
flat angles C4'-P-C4' energy: -70.362
flat angles P-C4'-P energy: -49.120
tors. eta vs tors. theta energy: -97.196
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -1082.711954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.711954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.252475 (E_RNA)
where:
Base-Base interactions energy: -737.989
where: short stacking energy: -351.086
Base-Backbone interact. energy: -0.875
local terms energy: -347.388438
where:
bonds (distance) C4'-P energy: -59.475
bonds (distance) P-C4' energy: -59.594
flat angles C4'-P-C4' energy: -73.086
flat angles P-C4'-P energy: -48.228
tors. eta vs tors. theta energy: -107.005
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: 4, replica: 10
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -1034.271424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.271424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.349837 (E_RNA)
where:
Base-Base interactions energy: -696.498
where: short stacking energy: -313.487
Base-Backbone interact. energy: 2.349
local terms energy: -341.201157
where:
bonds (distance) C4'-P energy: -71.967
bonds (distance) P-C4' energy: -59.402
flat angles C4'-P-C4' energy: -72.509
flat angles P-C4'-P energy: -43.477
tors. eta vs tors. theta energy: -93.846
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: 5, replica: 6
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -987.769164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.769164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.714725 (E_RNA)
where:
Base-Base interactions energy: -687.722
where: short stacking energy: -284.372
Base-Backbone interact. energy: -1.088
local terms energy: -311.904668
where:
bonds (distance) C4'-P energy: -66.472
bonds (distance) P-C4' energy: -59.727
flat angles C4'-P-C4' energy: -67.378
flat angles P-C4'-P energy: -45.111
tors. eta vs tors. theta energy: -73.216
Dist. restrs. and SS energy: 12.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -859.371625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.371625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.506230 (E_RNA)
where:
Base-Base interactions energy: -564.434
where: short stacking energy: -242.653
Base-Backbone interact. energy: 0.903
local terms energy: -295.975232
where:
bonds (distance) C4'-P energy: -59.956
bonds (distance) P-C4' energy: -58.776
flat angles C4'-P-C4' energy: -64.811
flat angles P-C4'-P energy: -50.831
tors. eta vs tors. theta energy: -61.603
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -883.449441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.449441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.518954 (E_RNA)
where:
Base-Base interactions energy: -602.312
where: short stacking energy: -241.973
Base-Backbone interact. energy: -0.503
local terms energy: -281.704374
where:
bonds (distance) C4'-P energy: -54.934
bonds (distance) P-C4' energy: -61.021
flat angles C4'-P-C4' energy: -64.044
flat angles P-C4'-P energy: -42.130
tors. eta vs tors. theta energy: -59.576
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -864.203036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.203036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.220299 (E_RNA)
where:
Base-Base interactions energy: -575.406
where: short stacking energy: -243.691
Base-Backbone interact. energy: -1.655
local terms energy: -288.159069
where:
bonds (distance) C4'-P energy: -61.830
bonds (distance) P-C4' energy: -63.022
flat angles C4'-P-C4' energy: -63.463
flat angles P-C4'-P energy: -38.929
tors. eta vs tors. theta energy: -60.915
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: 9, replica: 2
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -729.404627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.404627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.620351 (E_RNA)
where:
Base-Base interactions energy: -501.533
where: short stacking energy: -191.228
Base-Backbone interact. energy: 1.423
local terms energy: -230.510739
where:
bonds (distance) C4'-P energy: -57.659
bonds (distance) P-C4' energy: -52.587
flat angles C4'-P-C4' energy: -55.559
flat angles P-C4'-P energy: -35.902
tors. eta vs tors. theta energy: -28.804
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: 10, replica: 5
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -713.486055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.486055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.204972 (E_RNA)
where:
Base-Base interactions energy: -496.083
where: short stacking energy: -207.475
Base-Backbone interact. energy: -0.828
local terms energy: -217.293641
where:
bonds (distance) C4'-P energy: -41.344
bonds (distance) P-C4' energy: -44.488
flat angles C4'-P-C4' energy: -53.759
flat angles P-C4'-P energy: -33.931
tors. eta vs tors. theta energy: -43.771
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: 1, replica: 9
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -1172.475385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.475385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.693524 (E_RNA)
where:
Base-Base interactions energy: -782.438
where: short stacking energy: -370.394
Base-Backbone interact. energy: -1.285
local terms energy: -388.970119
where:
bonds (distance) C4'-P energy: -75.101
bonds (distance) P-C4' energy: -75.069
flat angles C4'-P-C4' energy: -81.248
flat angles P-C4'-P energy: -46.044
tors. eta vs tors. theta energy: -111.509
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -1176.177431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.177431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.909350 (E_RNA)
where:
Base-Base interactions energy: -800.993
where: short stacking energy: -374.053
Base-Backbone interact. energy: 0.433
local terms energy: -376.349206
where:
bonds (distance) C4'-P energy: -65.559
bonds (distance) P-C4' energy: -71.572
flat angles C4'-P-C4' energy: -83.002
flat angles P-C4'-P energy: -48.955
tors. eta vs tors. theta energy: -107.260
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: 3, replica: 1
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -1080.897455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.897455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.303626 (E_RNA)
where:
Base-Base interactions energy: -728.469
where: short stacking energy: -343.060
Base-Backbone interact. energy: 1.460
local terms energy: -354.295224
where:
bonds (distance) C4'-P energy: -69.959
bonds (distance) P-C4' energy: -67.160
flat angles C4'-P-C4' energy: -68.467
flat angles P-C4'-P energy: -43.780
tors. eta vs tors. theta energy: -104.930
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -1078.429225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.429225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.520098 (E_RNA)
where:
Base-Base interactions energy: -716.263
where: short stacking energy: -301.942
Base-Backbone interact. energy: -2.031
local terms energy: -361.226734
where:
bonds (distance) C4'-P energy: -64.934
bonds (distance) P-C4' energy: -74.872
flat angles C4'-P-C4' energy: -74.305
flat angles P-C4'-P energy: -54.234
tors. eta vs tors. theta energy: -92.882
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: 6
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -974.036050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.036050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.481127 (E_RNA)
where:
Base-Base interactions energy: -674.899
where: short stacking energy: -285.885
Base-Backbone interact. energy: 2.082
local terms energy: -310.664603
where:
bonds (distance) C4'-P energy: -67.086
bonds (distance) P-C4' energy: -64.223
flat angles C4'-P-C4' energy: -66.476
flat angles P-C4'-P energy: -49.873
tors. eta vs tors. theta energy: -63.007
Dist. restrs. and SS energy: 9.445 (S_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: 22
Temperature: 1.150000
Total energy: -867.801706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.801706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.133330 (E_RNA)
where:
Base-Base interactions energy: -581.824
where: short stacking energy: -244.929
Base-Backbone interact. energy: 0.148
local terms energy: -286.457273
where:
bonds (distance) C4'-P energy: -58.161
bonds (distance) P-C4' energy: -54.889
flat angles C4'-P-C4' energy: -57.230
flat angles P-C4'-P energy: -47.024
tors. eta vs tors. theta energy: -69.153
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -908.094804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.094804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.712562 (E_RNA)
where:
Base-Base interactions energy: -620.409
where: short stacking energy: -247.750
Base-Backbone interact. energy: 6.893
local terms energy: -296.196397
where:
bonds (distance) C4'-P energy: -62.297
bonds (distance) P-C4' energy: -59.919
flat angles C4'-P-C4' energy: -64.626
flat angles P-C4'-P energy: -49.540
tors. eta vs tors. theta energy: -59.814
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: 8, replica: 7
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -834.816926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.816926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.614788 (E_RNA)
where:
Base-Base interactions energy: -559.437
where: short stacking energy: -221.396
Base-Backbone interact. energy: 1.081
local terms energy: -278.258719
where:
bonds (distance) C4'-P energy: -53.065
bonds (distance) P-C4' energy: -73.015
flat angles C4'-P-C4' energy: -60.742
flat angles P-C4'-P energy: -32.251
tors. eta vs tors. theta energy: -59.185
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -715.037946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.037946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.933366 (E_RNA)
where:
Base-Base interactions energy: -467.139
where: short stacking energy: -198.085
Base-Backbone interact. energy: 0.824
local terms energy: -249.617938
where:
bonds (distance) C4'-P energy: -46.023
bonds (distance) P-C4' energy: -68.864
flat angles C4'-P-C4' energy: -62.496
flat angles P-C4'-P energy: -36.146
tors. eta vs tors. theta energy: -36.088
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: 10, replica: 5
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -724.635538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.635538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.364682 (E_RNA)
where:
Base-Base interactions energy: -497.982
where: short stacking energy: -213.262
Base-Backbone interact. energy: -0.867
local terms energy: -226.515885
where:
bonds (distance) C4'-P energy: -43.397
bonds (distance) P-C4' energy: -64.999
flat angles C4'-P-C4' energy: -53.523
flat angles P-C4'-P energy: -25.895
tors. eta vs tors. theta energy: -38.702
Dist. restrs. and SS energy: 0.729 (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: 9
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -1183.829584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.829584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.567079 (E_RNA)
where:
Base-Base interactions energy: -805.583
where: short stacking energy: -357.536
Base-Backbone interact. energy: -1.054
local terms energy: -377.930653
where:
bonds (distance) C4'-P energy: -65.947
bonds (distance) P-C4' energy: -77.894
flat angles C4'-P-C4' energy: -79.906
flat angles P-C4'-P energy: -53.926
tors. eta vs tors. theta energy: -100.257
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: 2, replica: 3
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -1161.729744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.729744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.157894 (E_RNA)
where:
Base-Base interactions energy: -795.759
where: short stacking energy: -347.347
Base-Backbone interact. energy: -0.489
local terms energy: -365.909849
where:
bonds (distance) C4'-P energy: -60.878
bonds (distance) P-C4' energy: -63.754
flat angles C4'-P-C4' energy: -81.195
flat angles P-C4'-P energy: -55.384
tors. eta vs tors. theta energy: -104.700
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -1101.543507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.543507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.714190 (E_RNA)
where:
Base-Base interactions energy: -740.559
where: short stacking energy: -340.290
Base-Backbone interact. energy: -1.333
local terms energy: -361.821385
where:
bonds (distance) C4'-P energy: -70.483
bonds (distance) P-C4' energy: -70.695
flat angles C4'-P-C4' energy: -71.548
flat angles P-C4'-P energy: -47.298
tors. eta vs tors. theta energy: -101.797
Dist. restrs. and SS energy: 2.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -1084.863318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.863318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.808765 (E_RNA)
where:
Base-Base interactions energy: -728.609
where: short stacking energy: -327.513
Base-Backbone interact. energy: -1.389
local terms energy: -355.810502
where:
bonds (distance) C4'-P energy: -71.096
bonds (distance) P-C4' energy: -69.239
flat angles C4'-P-C4' energy: -77.674
flat angles P-C4'-P energy: -44.274
tors. eta vs tors. theta energy: -93.528
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -977.820178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.820178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.076829 (E_RNA)
where:
Base-Base interactions energy: -664.061
where: short stacking energy: -283.020
Base-Backbone interact. energy: 4.338
local terms energy: -325.353862
where:
bonds (distance) C4'-P energy: -63.621
bonds (distance) P-C4' energy: -61.078
flat angles C4'-P-C4' energy: -78.764
flat angles P-C4'-P energy: -49.146
tors. eta vs tors. theta energy: -72.744
Dist. restrs. and SS energy: 7.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -948.382283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.382283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.933692 (E_RNA)
where:
Base-Base interactions energy: -641.344
where: short stacking energy: -278.178
Base-Backbone interact. energy: -2.570
local terms energy: -305.019658
where:
bonds (distance) C4'-P energy: -68.026
bonds (distance) P-C4' energy: -70.086
flat angles C4'-P-C4' energy: -57.543
flat angles P-C4'-P energy: -40.421
tors. eta vs tors. theta energy: -68.943
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -861.645443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.645443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.039231 (E_RNA)
where:
Base-Base interactions energy: -559.822
where: short stacking energy: -243.975
Base-Backbone interact. energy: -2.072
local terms energy: -300.145156
where:
bonds (distance) C4'-P energy: -61.465
bonds (distance) P-C4' energy: -69.252
flat angles C4'-P-C4' energy: -60.376
flat angles P-C4'-P energy: -48.080
tors. eta vs tors. theta energy: -60.973
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -751.392434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.392434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.817086 (E_RNA)
where:
Base-Base interactions energy: -496.305
where: short stacking energy: -204.982
Base-Backbone interact. energy: 1.557
local terms energy: -258.069591
where:
bonds (distance) C4'-P energy: -57.545
bonds (distance) P-C4' energy: -67.905
flat angles C4'-P-C4' energy: -53.027
flat angles P-C4'-P energy: -37.044
tors. eta vs tors. theta energy: -42.549
Dist. restrs. and SS energy: 1.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -810.463965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.463965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.091624 (E_RNA)
where:
Base-Base interactions energy: -553.453
where: short stacking energy: -228.658
Base-Backbone interact. energy: -0.979
local terms energy: -256.659672
where:
bonds (distance) C4'-P energy: -55.234
bonds (distance) P-C4' energy: -51.875
flat angles C4'-P-C4' energy: -69.464
flat angles P-C4'-P energy: -32.544
tors. eta vs tors. theta energy: -47.542
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -717.895310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.895310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.027383 (E_RNA)
where:
Base-Base interactions energy: -475.357
where: short stacking energy: -215.505
Base-Backbone interact. energy: -0.613
local terms energy: -244.057069
where:
bonds (distance) C4'-P energy: -66.980
bonds (distance) P-C4' energy: -58.156
flat angles C4'-P-C4' energy: -54.052
flat angles P-C4'-P energy: -24.115
tors. eta vs tors. theta energy: -40.753
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: 1, replica: 3
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -1185.370580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.370580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.957798 (E_RNA)
where:
Base-Base interactions energy: -810.280
where: short stacking energy: -371.610
Base-Backbone interact. energy: -0.741
local terms energy: -374.936886
where:
bonds (distance) C4'-P energy: -61.389
bonds (distance) P-C4' energy: -76.792
flat angles C4'-P-C4' energy: -80.343
flat angles P-C4'-P energy: -48.696
tors. eta vs tors. theta energy: -107.717
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: 9
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -1166.912701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.912701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.819006 (E_RNA)
where:
Base-Base interactions energy: -794.969
where: short stacking energy: -355.403
Base-Backbone interact. energy: -0.552
local terms energy: -372.298712
where:
bonds (distance) C4'-P energy: -66.490
bonds (distance) P-C4' energy: -72.853
flat angles C4'-P-C4' energy: -71.563
flat angles P-C4'-P energy: -55.981
tors. eta vs tors. theta energy: -105.411
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: 3, replica: 10
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -1125.294483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.294483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.810650 (E_RNA)
where:
Base-Base interactions energy: -764.793
where: short stacking energy: -344.074
Base-Backbone interact. energy: -2.131
local terms energy: -358.886394
where:
bonds (distance) C4'-P energy: -62.589
bonds (distance) P-C4' energy: -72.759
flat angles C4'-P-C4' energy: -80.659
flat angles P-C4'-P energy: -49.129
tors. eta vs tors. theta energy: -93.751
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: 4, replica: 1
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -1071.597313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.597313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.980496 (E_RNA)
where:
Base-Base interactions energy: -722.186
where: short stacking energy: -337.306
Base-Backbone interact. energy: -0.766
local terms energy: -354.028566
where:
bonds (distance) C4'-P energy: -68.130
bonds (distance) P-C4' energy: -60.928
flat angles C4'-P-C4' energy: -79.119
flat angles P-C4'-P energy: -49.185
tors. eta vs tors. theta energy: -96.666
Dist. restrs. and SS energy: 5.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -956.079411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.079411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.420048 (E_RNA)
where:
Base-Base interactions energy: -645.828
where: short stacking energy: -281.217
Base-Backbone interact. energy: 1.959
local terms energy: -318.550294
where:
bonds (distance) C4'-P energy: -67.715
bonds (distance) P-C4' energy: -71.572
flat angles C4'-P-C4' energy: -61.152
flat angles P-C4'-P energy: -42.546
tors. eta vs tors. theta energy: -75.566
Dist. restrs. and SS energy: 6.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -932.195302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.195302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.727624 (E_RNA)
where:
Base-Base interactions energy: -625.657
where: short stacking energy: -266.056
Base-Backbone interact. energy: 5.171
local terms energy: -312.242219
where:
bonds (distance) C4'-P energy: -56.376
bonds (distance) P-C4' energy: -69.074
flat angles C4'-P-C4' energy: -65.417
flat angles P-C4'-P energy: -52.234
tors. eta vs tors. theta energy: -69.141
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: 7, replica: 8
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -836.432644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.432644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.284150 (E_RNA)
where:
Base-Base interactions energy: -556.889
where: short stacking energy: -239.533
Base-Backbone interact. energy: 0.357
local terms energy: -282.752846
where:
bonds (distance) C4'-P energy: -71.543
bonds (distance) P-C4' energy: -58.880
flat angles C4'-P-C4' energy: -64.602
flat angles P-C4'-P energy: -38.848
tors. eta vs tors. theta energy: -48.880
Dist. restrs. and SS energy: 2.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -695.337601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.337601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.793339 (E_RNA)
where:
Base-Base interactions energy: -449.487
where: short stacking energy: -173.898
Base-Backbone interact. energy: 2.627
local terms energy: -249.933247
where:
bonds (distance) C4'-P energy: -55.808
bonds (distance) P-C4' energy: -69.417
flat angles C4'-P-C4' energy: -59.799
flat angles P-C4'-P energy: -31.501
tors. eta vs tors. theta energy: -33.408
Dist. restrs. and SS energy: 1.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -792.427595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.427595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.686945 (E_RNA)
where:
Base-Base interactions energy: -533.265
where: short stacking energy: -217.995
Base-Backbone interact. energy: 2.468
local terms energy: -261.889567
where:
bonds (distance) C4'-P energy: -51.364
bonds (distance) P-C4' energy: -51.246
flat angles C4'-P-C4' energy: -68.477
flat angles P-C4'-P energy: -40.884
tors. eta vs tors. theta energy: -49.918
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -734.344209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.344209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.007386 (E_RNA)
where:
Base-Base interactions energy: -503.941
where: short stacking energy: -216.691
Base-Backbone interact. energy: 1.955
local terms energy: -237.020752
where:
bonds (distance) C4'-P energy: -50.371
bonds (distance) P-C4' energy: -59.154
flat angles C4'-P-C4' energy: -68.075
flat angles P-C4'-P energy: -13.612
tors. eta vs tors. theta energy: -45.810
Dist. restrs. and SS energy: 4.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -1196.608922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.608922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.724554 (E_RNA)
where:
Base-Base interactions energy: -815.669
where: short stacking energy: -375.796
Base-Backbone interact. energy: -1.124
local terms energy: -379.931960
where:
bonds (distance) C4'-P energy: -64.871
bonds (distance) P-C4' energy: -67.293
flat angles C4'-P-C4' energy: -79.552
flat angles P-C4'-P energy: -48.221
tors. eta vs tors. theta energy: -119.995
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: 10
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -1157.461251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.461251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.698509 (E_RNA)
where:
Base-Base interactions energy: -785.260
where: short stacking energy: -364.124
Base-Backbone interact. energy: -1.333
local terms energy: -371.104729
where:
bonds (distance) C4'-P energy: -67.663
bonds (distance) P-C4' energy: -65.711
flat angles C4'-P-C4' energy: -75.207
flat angles P-C4'-P energy: -52.367
tors. eta vs tors. theta energy: -110.157
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: 9
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -1114.246736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.246736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.947973 (E_RNA)
where:
Base-Base interactions energy: -755.644
where: short stacking energy: -337.744
Base-Backbone interact. energy: -0.218
local terms energy: -359.085535
where:
bonds (distance) C4'-P energy: -69.366
bonds (distance) P-C4' energy: -61.036
flat angles C4'-P-C4' energy: -73.055
flat angles P-C4'-P energy: -53.417
tors. eta vs tors. theta energy: -102.212
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: 4, replica: 1
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -1076.321562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.321562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.678377 (E_RNA)
where:
Base-Base interactions energy: -727.995
where: short stacking energy: -339.630
Base-Backbone interact. energy: -0.186
local terms energy: -348.497564
where:
bonds (distance) C4'-P energy: -61.774
bonds (distance) P-C4' energy: -62.560
flat angles C4'-P-C4' energy: -69.148
flat angles P-C4'-P energy: -54.717
tors. eta vs tors. theta energy: -100.298
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -960.124525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.124525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.578407 (E_RNA)
where:
Base-Base interactions energy: -646.329
where: short stacking energy: -278.630
Base-Backbone interact. energy: -1.918
local terms energy: -316.331773
where:
bonds (distance) C4'-P energy: -61.028
bonds (distance) P-C4' energy: -68.761
flat angles C4'-P-C4' energy: -63.219
flat angles P-C4'-P energy: -46.332
tors. eta vs tors. theta energy: -76.992
Dist. restrs. and SS energy: 4.454 (S_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: 25
Temperature: 1.150000
Total energy: -916.391312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.391312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.685837 (E_RNA)
where:
Base-Base interactions energy: -625.695
where: short stacking energy: -268.828
Base-Backbone interact. energy: -1.526
local terms energy: -292.464749
where:
bonds (distance) C4'-P energy: -60.517
bonds (distance) P-C4' energy: -63.671
flat angles C4'-P-C4' energy: -66.602
flat angles P-C4'-P energy: -39.005
tors. eta vs tors. theta energy: -62.670
Dist. restrs. and SS energy: 3.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -843.568190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.568190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.245531 (E_RNA)
where:
Base-Base interactions energy: -561.536
where: short stacking energy: -241.534
Base-Backbone interact. energy: -1.305
local terms energy: -281.405259
where:
bonds (distance) C4'-P energy: -58.927
bonds (distance) P-C4' energy: -65.348
flat angles C4'-P-C4' energy: -71.392
flat angles P-C4'-P energy: -24.306
tors. eta vs tors. theta energy: -61.432
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -770.175003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.175003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.882498 (E_RNA)
where:
Base-Base interactions energy: -522.373
where: short stacking energy: -222.087
Base-Backbone interact. energy: -0.335
local terms energy: -248.175033
where:
bonds (distance) C4'-P energy: -56.012
bonds (distance) P-C4' energy: -55.482
flat angles C4'-P-C4' energy: -52.583
flat angles P-C4'-P energy: -39.113
tors. eta vs tors. theta energy: -44.985
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: 9, replica: 2
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -686.509601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.509601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.913371 (E_RNA)
where:
Base-Base interactions energy: -437.920
where: short stacking energy: -174.442
Base-Backbone interact. energy: 0.210
local terms energy: -250.203630
where:
bonds (distance) C4'-P energy: -52.165
bonds (distance) P-C4' energy: -63.445
flat angles C4'-P-C4' energy: -58.596
flat angles P-C4'-P energy: -41.654
tors. eta vs tors. theta energy: -34.344
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -790.957351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.957351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.680529 (E_RNA)
where:
Base-Base interactions energy: -540.132
where: short stacking energy: -228.629
Base-Backbone interact. energy: 4.712
local terms energy: -259.261386
where:
bonds (distance) C4'-P energy: -57.294
bonds (distance) P-C4' energy: -58.762
flat angles C4'-P-C4' energy: -67.726
flat angles P-C4'-P energy: -32.467
tors. eta vs tors. theta energy: -43.013
Dist. restrs. and SS energy: 3.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -1200.416414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.416414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.070080 (E_RNA)
where:
Base-Base interactions energy: -824.186
where: short stacking energy: -392.953
Base-Backbone interact. energy: -0.933
local terms energy: -375.950220
where:
bonds (distance) C4'-P energy: -67.501
bonds (distance) P-C4' energy: -69.597
flat angles C4'-P-C4' energy: -75.121
flat angles P-C4'-P energy: -53.744
tors. eta vs tors. theta energy: -109.987
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: 10
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -1161.862139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.862139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.427018 (E_RNA)
where:
Base-Base interactions energy: -783.217
where: short stacking energy: -355.127
Base-Backbone interact. energy: 2.565
local terms energy: -381.775330
where:
bonds (distance) C4'-P energy: -73.975
bonds (distance) P-C4' energy: -69.003
flat angles C4'-P-C4' energy: -83.402
flat angles P-C4'-P energy: -55.016
tors. eta vs tors. theta energy: -100.380
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -1118.468757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.468757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.631774 (E_RNA)
where:
Base-Base interactions energy: -756.750
where: short stacking energy: -349.904
Base-Backbone interact. energy: 0.094
local terms energy: -361.976677
where:
bonds (distance) C4'-P energy: -64.721
bonds (distance) P-C4' energy: -66.483
flat angles C4'-P-C4' energy: -75.485
flat angles P-C4'-P energy: -50.009
tors. eta vs tors. theta energy: -105.278
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -1065.193029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.193029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.986285 (E_RNA)
where:
Base-Base interactions energy: -711.258
where: short stacking energy: -331.170
Base-Backbone interact. energy: -0.965
local terms energy: -353.763608
where:
bonds (distance) C4'-P energy: -66.182
bonds (distance) P-C4' energy: -62.308
flat angles C4'-P-C4' energy: -72.739
flat angles P-C4'-P energy: -49.300
tors. eta vs tors. theta energy: -103.234
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -946.482785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.482785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.521619 (E_RNA)
where:
Base-Base interactions energy: -629.369
where: short stacking energy: -272.803
Base-Backbone interact. energy: -2.255
local terms energy: -315.897369
where:
bonds (distance) C4'-P energy: -60.877
bonds (distance) P-C4' energy: -63.388
flat angles C4'-P-C4' energy: -75.027
flat angles P-C4'-P energy: -50.740
tors. eta vs tors. theta energy: -65.866
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: 6
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -941.401744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.401744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.548450 (E_RNA)
where:
Base-Base interactions energy: -656.402
where: short stacking energy: -275.087
Base-Backbone interact. energy: -0.913
local terms energy: -288.233268
where:
bonds (distance) C4'-P energy: -58.899
bonds (distance) P-C4' energy: -50.160
flat angles C4'-P-C4' energy: -68.761
flat angles P-C4'-P energy: -39.784
tors. eta vs tors. theta energy: -70.629
Dist. restrs. and SS energy: 4.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -823.347772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.347772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.301005 (E_RNA)
where:
Base-Base interactions energy: -545.404
where: short stacking energy: -230.822
Base-Backbone interact. energy: 0.336
local terms energy: -279.233108
where:
bonds (distance) C4'-P energy: -56.571
bonds (distance) P-C4' energy: -66.726
flat angles C4'-P-C4' energy: -58.288
flat angles P-C4'-P energy: -41.137
tors. eta vs tors. theta energy: -56.510
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: 8, replica: 8
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -853.098851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.098851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.885544 (E_RNA)
where:
Base-Base interactions energy: -563.022
where: short stacking energy: -247.319
Base-Backbone interact. energy: 0.038
local terms energy: -290.901659
where:
bonds (distance) C4'-P energy: -57.808
bonds (distance) P-C4' energy: -57.639
flat angles C4'-P-C4' energy: -73.047
flat angles P-C4'-P energy: -41.150
tors. eta vs tors. theta energy: -61.257
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: 9, replica: 5
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -770.011462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.011462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.843119 (E_RNA)
where:
Base-Base interactions energy: -497.330
where: short stacking energy: -206.444
Base-Backbone interact. energy: -0.169
local terms energy: -273.343752
where:
bonds (distance) C4'-P energy: -61.915
bonds (distance) P-C4' energy: -67.202
flat angles C4'-P-C4' energy: -59.258
flat angles P-C4'-P energy: -35.777
tors. eta vs tors. theta energy: -49.191
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: 10, replica: 2
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -681.847669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.847669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.980495 (E_RNA)
where:
Base-Base interactions energy: -460.509
where: short stacking energy: -185.908
Base-Backbone interact. energy: 0.029
local terms energy: -224.500556
where:
bonds (distance) C4'-P energy: -64.152
bonds (distance) P-C4' energy: -42.622
flat angles C4'-P-C4' energy: -53.160
flat angles P-C4'-P energy: -26.960
tors. eta vs tors. theta energy: -37.607
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: 1, replica: 3
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -1197.493851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.493851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.540736 (E_RNA)
where:
Base-Base interactions energy: -811.570
where: short stacking energy: -374.510
Base-Backbone interact. energy: -0.847
local terms energy: -386.123629
where:
bonds (distance) C4'-P energy: -69.906
bonds (distance) P-C4' energy: -72.230
flat angles C4'-P-C4' energy: -81.080
flat angles P-C4'-P energy: -47.102
tors. eta vs tors. theta energy: -115.806
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: 2, replica: 10
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -1156.226280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.226280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.427234 (E_RNA)
where:
Base-Base interactions energy: -788.283
where: short stacking energy: -355.307
Base-Backbone interact. energy: -1.405
local terms energy: -366.739357
where:
bonds (distance) C4'-P energy: -59.616
bonds (distance) P-C4' energy: -72.784
flat angles C4'-P-C4' energy: -79.566
flat angles P-C4'-P energy: -45.388
tors. eta vs tors. theta energy: -109.386
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -1111.867266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.867266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.328636 (E_RNA)
where:
Base-Base interactions energy: -762.781
where: short stacking energy: -348.024
Base-Backbone interact. energy: -0.288
local terms energy: -349.259717
where:
bonds (distance) C4'-P energy: -64.524
bonds (distance) P-C4' energy: -65.664
flat angles C4'-P-C4' energy: -66.696
flat angles P-C4'-P energy: -51.279
tors. eta vs tors. theta energy: -101.097
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -1058.911785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.911785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.624227 (E_RNA)
where:
Base-Base interactions energy: -714.495
where: short stacking energy: -327.981
Base-Backbone interact. energy: -0.086
local terms energy: -345.043521
where:
bonds (distance) C4'-P energy: -67.949
bonds (distance) P-C4' energy: -60.469
flat angles C4'-P-C4' energy: -73.871
flat angles P-C4'-P energy: -54.295
tors. eta vs tors. theta energy: -88.459
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: 4
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -994.427619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.427619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.330009 (E_RNA)
where:
Base-Base interactions energy: -687.776
where: short stacking energy: -306.718
Base-Backbone interact. energy: -1.344
local terms energy: -306.210152
where:
bonds (distance) C4'-P energy: -62.360
bonds (distance) P-C4' energy: -63.364
flat angles C4'-P-C4' energy: -69.950
flat angles P-C4'-P energy: -32.640
tors. eta vs tors. theta energy: -77.896
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: 6, replica: 6
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -952.733151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.733151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.640462 (E_RNA)
where:
Base-Base interactions energy: -631.369
where: short stacking energy: -265.971
Base-Backbone interact. energy: -1.025
local terms energy: -325.246630
where:
bonds (distance) C4'-P energy: -64.149
bonds (distance) P-C4' energy: -69.498
flat angles C4'-P-C4' energy: -67.890
flat angles P-C4'-P energy: -47.531
tors. eta vs tors. theta energy: -76.178
Dist. restrs. and SS energy: 4.907 (S_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: 27
Temperature: 1.200000
Total energy: -846.755267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.755267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.231598 (E_RNA)
where:
Base-Base interactions energy: -559.289
where: short stacking energy: -256.092
Base-Backbone interact. energy: -0.974
local terms energy: -286.968978
where:
bonds (distance) C4'-P energy: -55.779
bonds (distance) P-C4' energy: -55.220
flat angles C4'-P-C4' energy: -62.050
flat angles P-C4'-P energy: -49.983
tors. eta vs tors. theta energy: -63.936
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -777.394028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.394028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.763362 (E_RNA)
where:
Base-Base interactions energy: -521.485
where: short stacking energy: -219.089
Base-Backbone interact. energy: -0.866
local terms energy: -255.411722
where:
bonds (distance) C4'-P energy: -58.883
bonds (distance) P-C4' energy: -56.317
flat angles C4'-P-C4' energy: -57.778
flat angles P-C4'-P energy: -41.486
tors. eta vs tors. theta energy: -40.947
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -765.392887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.392887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.115868 (E_RNA)
where:
Base-Base interactions energy: -513.754
where: short stacking energy: -220.078
Base-Backbone interact. energy: -2.295
local terms energy: -250.066760
where:
bonds (distance) C4'-P energy: -63.611
bonds (distance) P-C4' energy: -52.014
flat angles C4'-P-C4' energy: -59.870
flat angles P-C4'-P energy: -25.259
tors. eta vs tors. theta energy: -49.313
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: 10, replica: 2
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -703.680463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.680463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.476350 (E_RNA)
where:
Base-Base interactions energy: -466.313
where: short stacking energy: -195.149
Base-Backbone interact. energy: 4.636
local terms energy: -242.799331
where:
bonds (distance) C4'-P energy: -40.919
bonds (distance) P-C4' energy: -55.435
flat angles C4'-P-C4' energy: -69.439
flat angles P-C4'-P energy: -36.365
tors. eta vs tors. theta energy: -40.641
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: 1, replica: 3
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -1208.730225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.730225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.169646 (E_RNA)
where:
Base-Base interactions energy: -812.989
where: short stacking energy: -388.011
Base-Backbone interact. energy: -1.690
local terms energy: -394.490407
where:
bonds (distance) C4'-P energy: -66.642
bonds (distance) P-C4' energy: -68.287
flat angles C4'-P-C4' energy: -82.596
flat angles P-C4'-P energy: -57.951
tors. eta vs tors. theta energy: -119.014
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -1158.512707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.512707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.124663 (E_RNA)
where:
Base-Base interactions energy: -788.983
where: short stacking energy: -344.856
Base-Backbone interact. energy: 0.443
local terms energy: -370.585391
where:
bonds (distance) C4'-P energy: -59.867
bonds (distance) P-C4' energy: -70.574
flat angles C4'-P-C4' energy: -84.951
flat angles P-C4'-P energy: -52.314
tors. eta vs tors. theta energy: -102.881
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: 9
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -1135.212155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.212155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.600224 (E_RNA)
where:
Base-Base interactions energy: -775.547
where: short stacking energy: -341.450
Base-Backbone interact. energy: -0.137
local terms energy: -359.915738
where:
bonds (distance) C4'-P energy: -54.444
bonds (distance) P-C4' energy: -81.712
flat angles C4'-P-C4' energy: -74.782
flat angles P-C4'-P energy: -41.613
tors. eta vs tors. theta energy: -107.365
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: 1
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -1083.136860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.136860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.801056 (E_RNA)
where:
Base-Base interactions energy: -740.337
where: short stacking energy: -346.879
Base-Backbone interact. energy: 1.036
local terms energy: -345.499519
where:
bonds (distance) C4'-P energy: -50.655
bonds (distance) P-C4' energy: -65.574
flat angles C4'-P-C4' energy: -76.145
flat angles P-C4'-P energy: -50.540
tors. eta vs tors. theta energy: -102.585
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: 5, replica: 4
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -998.562757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.562757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.355783 (E_RNA)
where:
Base-Base interactions energy: -681.561
where: short stacking energy: -267.185
Base-Backbone interact. energy: -2.336
local terms energy: -315.458802
where:
bonds (distance) C4'-P energy: -54.191
bonds (distance) P-C4' energy: -72.803
flat angles C4'-P-C4' energy: -69.687
flat angles P-C4'-P energy: -48.197
tors. eta vs tors. theta energy: -70.581
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -916.060546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.060546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.140089 (E_RNA)
where:
Base-Base interactions energy: -630.733
where: short stacking energy: -266.298
Base-Backbone interact. energy: -0.967
local terms energy: -288.440123
where:
bonds (distance) C4'-P energy: -61.009
bonds (distance) P-C4' energy: -54.186
flat angles C4'-P-C4' energy: -57.681
flat angles P-C4'-P energy: -47.496
tors. eta vs tors. theta energy: -68.068
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: 7, replica: 7
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -853.902864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.902864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.815179 (E_RNA)
where:
Base-Base interactions energy: -565.835
where: short stacking energy: -250.534
Base-Backbone interact. energy: -1.181
local terms energy: -288.798910
where:
bonds (distance) C4'-P energy: -58.672
bonds (distance) P-C4' energy: -73.046
flat angles C4'-P-C4' energy: -67.516
flat angles P-C4'-P energy: -34.437
tors. eta vs tors. theta energy: -55.127
Dist. restrs. and SS energy: 1.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -793.875956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.875956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.366142 (E_RNA)
where:
Base-Base interactions energy: -536.762
where: short stacking energy: -235.650
Base-Backbone interact. energy: 1.018
local terms energy: -258.621558
where:
bonds (distance) C4'-P energy: -48.171
bonds (distance) P-C4' energy: -64.074
flat angles C4'-P-C4' energy: -65.791
flat angles P-C4'-P energy: -27.372
tors. eta vs tors. theta energy: -53.214
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: 9, replica: 5
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -758.755607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.755607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.583495 (E_RNA)
where:
Base-Base interactions energy: -507.544
where: short stacking energy: -217.809
Base-Backbone interact. energy: 2.398
local terms energy: -255.437242
where:
bonds (distance) C4'-P energy: -67.661
bonds (distance) P-C4' energy: -49.840
flat angles C4'-P-C4' energy: -67.765
flat angles P-C4'-P energy: -37.250
tors. eta vs tors. theta energy: -32.921
Dist. restrs. and SS energy: 1.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -660.613204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.613204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.607689 (E_RNA)
where:
Base-Base interactions energy: -433.123
where: short stacking energy: -178.644
Base-Backbone interact. energy: 1.133
local terms energy: -230.617407
where:
bonds (distance) C4'-P energy: -54.336
bonds (distance) P-C4' energy: -59.217
flat angles C4'-P-C4' energy: -56.894
flat angles P-C4'-P energy: -32.275
tors. eta vs tors. theta energy: -27.894
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -1191.292346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.292346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.133688 (E_RNA)
where:
Base-Base interactions energy: -808.357
where: short stacking energy: -372.432
Base-Backbone interact. energy: -0.127
local terms energy: -383.650280
where:
bonds (distance) C4'-P energy: -65.020
bonds (distance) P-C4' energy: -76.379
flat angles C4'-P-C4' energy: -71.802
flat angles P-C4'-P energy: -60.003
tors. eta vs tors. theta energy: -110.446
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -1155.814437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.814437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.022262 (E_RNA)
where:
Base-Base interactions energy: -801.655
where: short stacking energy: -359.140
Base-Backbone interact. energy: 1.503
local terms energy: -355.870117
where:
bonds (distance) C4'-P energy: -62.068
bonds (distance) P-C4' energy: -64.102
flat angles C4'-P-C4' energy: -73.761
flat angles P-C4'-P energy: -52.813
tors. eta vs tors. theta energy: -103.126
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -1120.076275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.076275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.408285 (E_RNA)
where:
Base-Base interactions energy: -763.662
where: short stacking energy: -360.969
Base-Backbone interact. energy: -0.604
local terms energy: -356.141804
where:
bonds (distance) C4'-P energy: -52.007
bonds (distance) P-C4' energy: -67.031
flat angles C4'-P-C4' energy: -79.593
flat angles P-C4'-P energy: -54.400
tors. eta vs tors. theta energy: -103.110
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -1074.804047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.804047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.029587 (E_RNA)
where:
Base-Base interactions energy: -739.496
where: short stacking energy: -319.843
Base-Backbone interact. energy: 0.303
local terms energy: -335.835805
where:
bonds (distance) C4'-P energy: -63.099
bonds (distance) P-C4' energy: -66.670
flat angles C4'-P-C4' energy: -64.718
flat angles P-C4'-P energy: -48.196
tors. eta vs tors. theta energy: -93.153
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -939.988065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.988065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.983461 (E_RNA)
where:
Base-Base interactions energy: -656.053
where: short stacking energy: -290.535
Base-Backbone interact. energy: -0.996
local terms energy: -283.934065
where:
bonds (distance) C4'-P energy: -52.951
bonds (distance) P-C4' energy: -43.669
flat angles C4'-P-C4' energy: -63.319
flat angles P-C4'-P energy: -47.730
tors. eta vs tors. theta energy: -76.265
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: 6, replica: 6
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -935.635880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.635880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.458603 (E_RNA)
where:
Base-Base interactions energy: -632.912
where: short stacking energy: -284.661
Base-Backbone interact. energy: 0.083
local terms energy: -303.629821
where:
bonds (distance) C4'-P energy: -44.010
bonds (distance) P-C4' energy: -65.682
flat angles C4'-P-C4' energy: -66.331
flat angles P-C4'-P energy: -49.993
tors. eta vs tors. theta energy: -77.614
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: 7, replica: 7
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -830.916460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.916460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.575754 (E_RNA)
where:
Base-Base interactions energy: -546.546
where: short stacking energy: -225.301
Base-Backbone interact. energy: -0.152
local terms energy: -284.876807
where:
bonds (distance) C4'-P energy: -55.395
bonds (distance) P-C4' energy: -69.606
flat angles C4'-P-C4' energy: -58.647
flat angles P-C4'-P energy: -48.083
tors. eta vs tors. theta energy: -53.146
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: 8, replica: 5
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -789.513170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.513170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.000294 (E_RNA)
where:
Base-Base interactions energy: -539.369
where: short stacking energy: -232.971
Base-Backbone interact. energy: 1.159
local terms energy: -251.790381
where:
bonds (distance) C4'-P energy: -60.017
bonds (distance) P-C4' energy: -59.002
flat angles C4'-P-C4' energy: -58.984
flat angles P-C4'-P energy: -28.555
tors. eta vs tors. theta energy: -45.233
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -771.287465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.287465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.656087 (E_RNA)
where:
Base-Base interactions energy: -519.784
where: short stacking energy: -218.278
Base-Backbone interact. energy: -0.819
local terms energy: -251.052990
where:
bonds (distance) C4'-P energy: -39.906
bonds (distance) P-C4' energy: -44.730
flat angles C4'-P-C4' energy: -70.361
flat angles P-C4'-P energy: -42.661
tors. eta vs tors. theta energy: -53.394
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -679.740349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.740349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.950232 (E_RNA)
where:
Base-Base interactions energy: -456.487
where: short stacking energy: -180.401
Base-Backbone interact. energy: 3.508
local terms energy: -231.972142
where:
bonds (distance) C4'-P energy: -56.354
bonds (distance) P-C4' energy: -60.458
flat angles C4'-P-C4' energy: -51.619
flat angles P-C4'-P energy: -34.155
tors. eta vs tors. theta energy: -29.386
Dist. restrs. and SS energy: 5.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -1184.739731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.739731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.117482 (E_RNA)
where:
Base-Base interactions energy: -808.807
where: short stacking energy: -362.177
Base-Backbone interact. energy: -0.136
local terms energy: -376.175354
where:
bonds (distance) C4'-P energy: -67.188
bonds (distance) P-C4' energy: -67.366
flat angles C4'-P-C4' energy: -79.850
flat angles P-C4'-P energy: -49.659
tors. eta vs tors. theta energy: -112.112
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -1163.302603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.302603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.861601 (E_RNA)
where:
Base-Base interactions energy: -791.274
where: short stacking energy: -368.620
Base-Backbone interact. energy: 0.251
local terms energy: -372.839311
where:
bonds (distance) C4'-P energy: -61.868
bonds (distance) P-C4' energy: -70.781
flat angles C4'-P-C4' energy: -80.548
flat angles P-C4'-P energy: -52.531
tors. eta vs tors. theta energy: -107.111
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: 30
Temperature: 1.000000
Total energy: -1128.497157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.497157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.797905 (E_RNA)
where:
Base-Base interactions energy: -768.736
where: short stacking energy: -347.822
Base-Backbone interact. energy: -0.156
local terms energy: -359.906301
where:
bonds (distance) C4'-P energy: -62.151
bonds (distance) P-C4' energy: -66.588
flat angles C4'-P-C4' energy: -76.200
flat angles P-C4'-P energy: -54.224
tors. eta vs tors. theta energy: -100.743
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -1102.156373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.156373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.762413 (E_RNA)
where:
Base-Base interactions energy: -758.154
where: short stacking energy: -342.219
Base-Backbone interact. energy: -1.705
local terms energy: -342.903618
where:
bonds (distance) C4'-P energy: -62.703
bonds (distance) P-C4' energy: -62.513
flat angles C4'-P-C4' energy: -73.806
flat angles P-C4'-P energy: -34.394
tors. eta vs tors. theta energy: -109.488
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: 5, replica: 4
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -971.932155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.932155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.372140 (E_RNA)
where:
Base-Base interactions energy: -662.038
where: short stacking energy: -283.579
Base-Backbone interact. energy: -1.433
local terms energy: -308.901287
where:
bonds (distance) C4'-P energy: -67.631
bonds (distance) P-C4' energy: -50.297
flat angles C4'-P-C4' energy: -64.026
flat angles P-C4'-P energy: -49.897
tors. eta vs tors. theta energy: -77.051
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: 6, replica: 6
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -978.112145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.112145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.612838 (E_RNA)
where:
Base-Base interactions energy: -676.262
where: short stacking energy: -284.045
Base-Backbone interact. energy: 3.370
local terms energy: -305.721147
where:
bonds (distance) C4'-P energy: -55.525
bonds (distance) P-C4' energy: -53.552
flat angles C4'-P-C4' energy: -61.447
flat angles P-C4'-P energy: -54.184
tors. eta vs tors. theta energy: -81.013
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: 7, replica: 5
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -807.932693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.932693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.419770 (E_RNA)
where:
Base-Base interactions energy: -528.565
where: short stacking energy: -232.937
Base-Backbone interact. energy: -2.665
local terms energy: -277.190076
where:
bonds (distance) C4'-P energy: -55.863
bonds (distance) P-C4' energy: -65.838
flat angles C4'-P-C4' energy: -59.845
flat angles P-C4'-P energy: -48.175
tors. eta vs tors. theta energy: -47.469
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: 8, replica: 7
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -774.829880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.829880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.904115 (E_RNA)
where:
Base-Base interactions energy: -497.743
where: short stacking energy: -207.533
Base-Backbone interact. energy: -1.007
local terms energy: -277.153939
where:
bonds (distance) C4'-P energy: -54.253
bonds (distance) P-C4' energy: -68.274
flat angles C4'-P-C4' energy: -60.406
flat angles P-C4'-P energy: -46.687
tors. eta vs tors. theta energy: -47.535
Dist. restrs. and SS energy: 1.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -770.549984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.549984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.885462 (E_RNA)
where:
Base-Base interactions energy: -512.267
where: short stacking energy: -222.868
Base-Backbone interact. energy: 2.683
local terms energy: -261.301732
where:
bonds (distance) C4'-P energy: -55.150
bonds (distance) P-C4' energy: -58.639
flat angles C4'-P-C4' energy: -57.356
flat angles P-C4'-P energy: -44.554
tors. eta vs tors. theta energy: -45.602
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -674.843444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.843444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.535309 (E_RNA)
where:
Base-Base interactions energy: -447.375
where: short stacking energy: -188.321
Base-Backbone interact. energy: 1.419
local terms energy: -229.579626
where:
bonds (distance) C4'-P energy: -53.352
bonds (distance) P-C4' energy: -54.711
flat angles C4'-P-C4' energy: -53.453
flat angles P-C4'-P energy: -41.449
tors. eta vs tors. theta energy: -26.615
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: 1, replica: 3
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -1190.444923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.444923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.061395 (E_RNA)
where:
Base-Base interactions energy: -796.551
where: short stacking energy: -368.755
Base-Backbone interact. energy: -1.138
local terms energy: -393.372414
where:
bonds (distance) C4'-P energy: -71.703
bonds (distance) P-C4' energy: -75.781
flat angles C4'-P-C4' energy: -77.511
flat angles P-C4'-P energy: -54.934
tors. eta vs tors. theta energy: -113.443
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: 2, replica: 10
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -1167.380211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.380211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.837809 (E_RNA)
where:
Base-Base interactions energy: -800.696
where: short stacking energy: -368.472
Base-Backbone interact. energy: 0.527
local terms energy: -367.669457
where:
bonds (distance) C4'-P energy: -61.188
bonds (distance) P-C4' energy: -73.614
flat angles C4'-P-C4' energy: -71.945
flat angles P-C4'-P energy: -49.116
tors. eta vs tors. theta energy: -111.806
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: 1
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -1131.377531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.377531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.825688 (E_RNA)
where:
Base-Base interactions energy: -776.777
where: short stacking energy: -362.483
Base-Backbone interact. energy: -0.102
local terms energy: -354.947066
where:
bonds (distance) C4'-P energy: -57.008
bonds (distance) P-C4' energy: -66.026
flat angles C4'-P-C4' energy: -81.306
flat angles P-C4'-P energy: -47.085
tors. eta vs tors. theta energy: -103.522
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -1089.224768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.224768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.231608 (E_RNA)
where:
Base-Base interactions energy: -740.081
where: short stacking energy: -340.203
Base-Backbone interact. energy: -0.082
local terms energy: -350.068786
where:
bonds (distance) C4'-P energy: -61.626
bonds (distance) P-C4' energy: -59.005
flat angles C4'-P-C4' energy: -71.445
flat angles P-C4'-P energy: -49.692
tors. eta vs tors. theta energy: -108.301
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -961.234839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.234839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.924060 (E_RNA)
where:
Base-Base interactions energy: -668.788
where: short stacking energy: -275.617
Base-Backbone interact. energy: -1.086
local terms energy: -292.049481
where:
bonds (distance) C4'-P energy: -66.531
bonds (distance) P-C4' energy: -51.395
flat angles C4'-P-C4' energy: -74.086
flat angles P-C4'-P energy: -47.152
tors. eta vs tors. theta energy: -52.886
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: 6, replica: 6
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -1001.459605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.459605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.793293 (E_RNA)
where:
Base-Base interactions energy: -690.568
where: short stacking energy: -294.361
Base-Backbone interact. energy: -1.668
local terms energy: -309.557083
where:
bonds (distance) C4'-P energy: -54.935
bonds (distance) P-C4' energy: -55.729
flat angles C4'-P-C4' energy: -65.982
flat angles P-C4'-P energy: -51.473
tors. eta vs tors. theta energy: -81.439
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -822.581415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.581415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.524226 (E_RNA)
where:
Base-Base interactions energy: -538.428
where: short stacking energy: -231.623
Base-Backbone interact. energy: 0.246
local terms energy: -285.341998
where:
bonds (distance) C4'-P energy: -68.441
bonds (distance) P-C4' energy: -65.769
flat angles C4'-P-C4' energy: -64.840
flat angles P-C4'-P energy: -34.214
tors. eta vs tors. theta energy: -52.077
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -791.159589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.159589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.719256 (E_RNA)
where:
Base-Base interactions energy: -546.881
where: short stacking energy: -223.341
Base-Backbone interact. energy: 1.063
local terms energy: -245.901088
where:
bonds (distance) C4'-P energy: -55.393
bonds (distance) P-C4' energy: -47.838
flat angles C4'-P-C4' energy: -57.768
flat angles P-C4'-P energy: -36.365
tors. eta vs tors. theta energy: -48.536
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -772.251458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.251458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.293481 (E_RNA)
where:
Base-Base interactions energy: -507.376
where: short stacking energy: -231.427
Base-Backbone interact. energy: -0.369
local terms energy: -265.548626
where:
bonds (distance) C4'-P energy: -71.143
bonds (distance) P-C4' energy: -56.539
flat angles C4'-P-C4' energy: -53.774
flat angles P-C4'-P energy: -33.241
tors. eta vs tors. theta energy: -50.852
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: 10, replica: 2
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -694.315234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.315234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.688844 (E_RNA)
where:
Base-Base interactions energy: -463.993
where: short stacking energy: -190.167
Base-Backbone interact. energy: 1.560
local terms energy: -237.256189
where:
bonds (distance) C4'-P energy: -55.639
bonds (distance) P-C4' energy: -55.169
flat angles C4'-P-C4' energy: -54.685
flat angles P-C4'-P energy: -39.782
tors. eta vs tors. theta energy: -31.981
Dist. restrs. and SS energy: 5.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -1181.649389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.649389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.975691 (E_RNA)
where:
Base-Base interactions energy: -803.151
where: short stacking energy: -364.814
Base-Backbone interact. energy: -1.313
local terms energy: -378.512324
where:
bonds (distance) C4'-P energy: -71.935
bonds (distance) P-C4' energy: -70.998
flat angles C4'-P-C4' energy: -75.131
flat angles P-C4'-P energy: -51.702
tors. eta vs tors. theta energy: -108.746
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: 3
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -1165.139584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.139584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.065000 (E_RNA)
where:
Base-Base interactions energy: -786.068
where: short stacking energy: -376.841
Base-Backbone interact. energy: -1.093
local terms energy: -378.903297
where:
bonds (distance) C4'-P energy: -69.110
bonds (distance) P-C4' energy: -69.125
flat angles C4'-P-C4' energy: -70.887
flat angles P-C4'-P energy: -56.531
tors. eta vs tors. theta energy: -113.251
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: 3, replica: 1
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -1120.204631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.204631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.622358 (E_RNA)
where:
Base-Base interactions energy: -750.919
where: short stacking energy: -348.765
Base-Backbone interact. energy: -0.243
local terms energy: -369.460980
where:
bonds (distance) C4'-P energy: -60.204
bonds (distance) P-C4' energy: -76.850
flat angles C4'-P-C4' energy: -77.533
flat angles P-C4'-P energy: -55.119
tors. eta vs tors. theta energy: -99.755
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -1103.613044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.613044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.563372 (E_RNA)
where:
Base-Base interactions energy: -759.497
where: short stacking energy: -343.118
Base-Backbone interact. energy: -0.317
local terms energy: -344.748886
where:
bonds (distance) C4'-P energy: -47.420
bonds (distance) P-C4' energy: -66.991
flat angles C4'-P-C4' energy: -80.510
flat angles P-C4'-P energy: -44.655
tors. eta vs tors. theta energy: -105.173
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: 5, replica: 4
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -1006.423313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.423313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.876271 (E_RNA)
where:
Base-Base interactions energy: -705.461
where: short stacking energy: -282.826
Base-Backbone interact. energy: 3.833
local terms energy: -305.248603
where:
bonds (distance) C4'-P energy: -61.171
bonds (distance) P-C4' energy: -51.803
flat angles C4'-P-C4' energy: -66.759
flat angles P-C4'-P energy: -52.701
tors. eta vs tors. theta energy: -72.815
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: 6
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -967.679483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.679483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.100117 (E_RNA)
where:
Base-Base interactions energy: -663.458
where: short stacking energy: -279.871
Base-Backbone interact. energy: -0.369
local terms energy: -305.273596
where:
bonds (distance) C4'-P energy: -53.005
bonds (distance) P-C4' energy: -63.325
flat angles C4'-P-C4' energy: -65.000
flat angles P-C4'-P energy: -47.711
tors. eta vs tors. theta energy: -76.233
Dist. restrs. and SS energy: 1.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -874.621104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.621104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.037668 (E_RNA)
where:
Base-Base interactions energy: -575.708
where: short stacking energy: -257.870
Base-Backbone interact. energy: 0.182
local terms energy: -299.511686
where:
bonds (distance) C4'-P energy: -61.875
bonds (distance) P-C4' energy: -66.810
flat angles C4'-P-C4' energy: -58.242
flat angles P-C4'-P energy: -42.680
tors. eta vs tors. theta energy: -69.904
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: 8, replica: 8
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -798.308045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.308045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.057213 (E_RNA)
where:
Base-Base interactions energy: -542.570
where: short stacking energy: -228.898
Base-Backbone interact. energy: 1.036
local terms energy: -258.523429
where:
bonds (distance) C4'-P energy: -58.140
bonds (distance) P-C4' energy: -53.777
flat angles C4'-P-C4' energy: -59.995
flat angles P-C4'-P energy: -33.956
tors. eta vs tors. theta energy: -52.655
Dist. restrs. and SS energy: 1.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -760.940036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.940036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.595188 (E_RNA)
where:
Base-Base interactions energy: -508.269
where: short stacking energy: -216.609
Base-Backbone interact. energy: 0.429
local terms energy: -253.754708
where:
bonds (distance) C4'-P energy: -54.838
bonds (distance) P-C4' energy: -57.487
flat angles C4'-P-C4' energy: -63.504
flat angles P-C4'-P energy: -32.942
tors. eta vs tors. theta energy: -44.984
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -663.331797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.331797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.567219 (E_RNA)
where:
Base-Base interactions energy: -429.873
where: short stacking energy: -170.858
Base-Backbone interact. energy: 1.436
local terms energy: -236.130759
where:
bonds (distance) C4'-P energy: -67.222
bonds (distance) P-C4' energy: -62.120
flat angles C4'-P-C4' energy: -48.391
flat angles P-C4'-P energy: -31.061
tors. eta vs tors. theta energy: -27.338
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: 1, replica: 10
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -1233.300835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.300835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.835889 (E_RNA)
where:
Base-Base interactions energy: -824.812
where: short stacking energy: -373.085
Base-Backbone interact. energy: -1.938
local terms energy: -407.085682
where:
bonds (distance) C4'-P energy: -72.515
bonds (distance) P-C4' energy: -76.629
flat angles C4'-P-C4' energy: -88.043
flat angles P-C4'-P energy: -60.085
tors. eta vs tors. theta energy: -109.814
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -1162.269940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.269940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.850759 (E_RNA)
where:
Base-Base interactions energy: -790.969
where: short stacking energy: -373.098
Base-Backbone interact. energy: 0.096
local terms energy: -371.978601
where:
bonds (distance) C4'-P energy: -54.901
bonds (distance) P-C4' energy: -77.619
flat angles C4'-P-C4' energy: -81.106
flat angles P-C4'-P energy: -46.311
tors. eta vs tors. theta energy: -112.041
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: 3, replica: 1
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -1092.560771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.560771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.071211 (E_RNA)
where:
Base-Base interactions energy: -734.015
where: short stacking energy: -335.850
Base-Backbone interact. energy: 0.029
local terms energy: -359.084866
where:
bonds (distance) C4'-P energy: -67.963
bonds (distance) P-C4' energy: -65.629
flat angles C4'-P-C4' energy: -77.557
flat angles P-C4'-P energy: -52.579
tors. eta vs tors. theta energy: -95.357
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: 4, replica: 9
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -1093.834539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.834539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.095997 (E_RNA)
where:
Base-Base interactions energy: -750.841
where: short stacking energy: -364.415
Base-Backbone interact. energy: -0.531
local terms energy: -342.724897
where:
bonds (distance) C4'-P energy: -56.852
bonds (distance) P-C4' energy: -61.597
flat angles C4'-P-C4' energy: -71.098
flat angles P-C4'-P energy: -50.803
tors. eta vs tors. theta energy: -102.376
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -1018.621738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.621738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.248932 (E_RNA)
where:
Base-Base interactions energy: -697.253
where: short stacking energy: -289.284
Base-Backbone interact. energy: -2.703
local terms energy: -319.292502
where:
bonds (distance) C4'-P energy: -65.043
bonds (distance) P-C4' energy: -55.670
flat angles C4'-P-C4' energy: -71.707
flat angles P-C4'-P energy: -44.249
tors. eta vs tors. theta energy: -82.625
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: 6, replica: 6
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -938.973866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.973866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.491664 (E_RNA)
where:
Base-Base interactions energy: -636.286
where: short stacking energy: -270.508
Base-Backbone interact. energy: -0.375
local terms energy: -302.829902
where:
bonds (distance) C4'-P energy: -50.125
bonds (distance) P-C4' energy: -70.281
flat angles C4'-P-C4' energy: -67.384
flat angles P-C4'-P energy: -44.662
tors. eta vs tors. theta energy: -70.377
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -883.015743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.015743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.406587 (E_RNA)
where:
Base-Base interactions energy: -596.180
where: short stacking energy: -279.207
Base-Backbone interact. energy: 2.059
local terms energy: -289.286024
where:
bonds (distance) C4'-P energy: -41.248
bonds (distance) P-C4' energy: -69.272
flat angles C4'-P-C4' energy: -69.715
flat angles P-C4'-P energy: -40.748
tors. eta vs tors. theta energy: -68.304
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -794.795770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.795770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.201371 (E_RNA)
where:
Base-Base interactions energy: -538.148
where: short stacking energy: -227.201
Base-Backbone interact. energy: -3.872
local terms energy: -253.181760
where:
bonds (distance) C4'-P energy: -52.241
bonds (distance) P-C4' energy: -41.762
flat angles C4'-P-C4' energy: -60.589
flat angles P-C4'-P energy: -47.537
tors. eta vs tors. theta energy: -51.053
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -797.433982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.433982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.842766 (E_RNA)
where:
Base-Base interactions energy: -533.498
where: short stacking energy: -216.157
Base-Backbone interact. energy: -0.918
local terms energy: -264.426407
where:
bonds (distance) C4'-P energy: -57.040
bonds (distance) P-C4' energy: -56.282
flat angles C4'-P-C4' energy: -61.619
flat angles P-C4'-P energy: -37.790
tors. eta vs tors. theta energy: -51.696
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -674.246221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.246221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.625619 (E_RNA)
where:
Base-Base interactions energy: -456.841
where: short stacking energy: -176.364
Base-Backbone interact. energy: -2.034
local terms energy: -215.750919
where:
bonds (distance) C4'-P energy: -48.420
bonds (distance) P-C4' energy: -55.611
flat angles C4'-P-C4' energy: -51.234
flat angles P-C4'-P energy: -32.077
tors. eta vs tors. theta energy: -28.409
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -1216.179416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.179416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.784696 (E_RNA)
where:
Base-Base interactions energy: -821.609
where: short stacking energy: -381.932
Base-Backbone interact. energy: -1.973
local terms energy: -393.202758
where:
bonds (distance) C4'-P energy: -66.321
bonds (distance) P-C4' energy: -74.039
flat angles C4'-P-C4' energy: -85.158
flat angles P-C4'-P energy: -55.027
tors. eta vs tors. theta energy: -112.658
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -1175.203161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.203161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.973504 (E_RNA)
where:
Base-Base interactions energy: -776.591
where: short stacking energy: -359.030
Base-Backbone interact. energy: -0.973
local terms energy: -398.409382
where:
bonds (distance) C4'-P energy: -71.941
bonds (distance) P-C4' energy: -74.859
flat angles C4'-P-C4' energy: -78.070
flat angles P-C4'-P energy: -61.278
tors. eta vs tors. theta energy: -112.261
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: 1
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -1100.219612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.219612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.466364 (E_RNA)
where:
Base-Base interactions energy: -758.460
where: short stacking energy: -346.499
Base-Backbone interact. energy: -0.583
local terms energy: -342.423356
where:
bonds (distance) C4'-P energy: -61.487
bonds (distance) P-C4' energy: -57.515
flat angles C4'-P-C4' energy: -68.725
flat angles P-C4'-P energy: -50.842
tors. eta vs tors. theta energy: -103.854
Dist. restrs. and SS energy: 1.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -1062.424693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.424693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.306460 (E_RNA)
where:
Base-Base interactions energy: -705.723
where: short stacking energy: -337.304
Base-Backbone interact. energy: 1.209
local terms energy: -358.792842
where:
bonds (distance) C4'-P energy: -62.374
bonds (distance) P-C4' energy: -69.840
flat angles C4'-P-C4' energy: -76.107
flat angles P-C4'-P energy: -51.905
tors. eta vs tors. theta energy: -98.567
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: 5, replica: 6
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -991.513998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.513998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.043275 (E_RNA)
where:
Base-Base interactions energy: -666.727
where: short stacking energy: -309.321
Base-Backbone interact. energy: -0.421
local terms energy: -324.895964
where:
bonds (distance) C4'-P energy: -55.835
bonds (distance) P-C4' energy: -66.467
flat angles C4'-P-C4' energy: -77.833
flat angles P-C4'-P energy: -42.730
tors. eta vs tors. theta energy: -82.032
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: 6, replica: 4
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -997.483755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.483755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.359376 (E_RNA)
where:
Base-Base interactions energy: -673.895
where: short stacking energy: -298.972
Base-Backbone interact. energy: -0.941
local terms energy: -323.522901
where:
bonds (distance) C4'-P energy: -52.772
bonds (distance) P-C4' energy: -62.634
flat angles C4'-P-C4' energy: -67.967
flat angles P-C4'-P energy: -43.764
tors. eta vs tors. theta energy: -96.385
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: 7, replica: 5
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -870.025849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.025849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.655485 (E_RNA)
where:
Base-Base interactions energy: -579.084
where: short stacking energy: -267.437
Base-Backbone interact. energy: -0.882
local terms energy: -290.689446
where:
bonds (distance) C4'-P energy: -61.408
bonds (distance) P-C4' energy: -60.206
flat angles C4'-P-C4' energy: -53.974
flat angles P-C4'-P energy: -48.891
tors. eta vs tors. theta energy: -66.210
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -737.310858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.310858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.719766 (E_RNA)
where:
Base-Base interactions energy: -484.964
where: short stacking energy: -194.580
Base-Backbone interact. energy: -1.257
local terms energy: -251.499107
where:
bonds (distance) C4'-P energy: -43.350
bonds (distance) P-C4' energy: -64.817
flat angles C4'-P-C4' energy: -61.796
flat angles P-C4'-P energy: -41.018
tors. eta vs tors. theta energy: -40.519
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -764.959528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.959528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.317549 (E_RNA)
where:
Base-Base interactions energy: -513.335
where: short stacking energy: -242.694
Base-Backbone interact. energy: -2.127
local terms energy: -249.855998
where:
bonds (distance) C4'-P energy: -47.282
bonds (distance) P-C4' energy: -53.687
flat angles C4'-P-C4' energy: -58.365
flat angles P-C4'-P energy: -35.011
tors. eta vs tors. theta energy: -55.510
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -679.985549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.985549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.402721 (E_RNA)
where:
Base-Base interactions energy: -451.097
where: short stacking energy: -181.393
Base-Backbone interact. energy: -0.837
local terms energy: -229.467771
where:
bonds (distance) C4'-P energy: -56.700
bonds (distance) P-C4' energy: -51.179
flat angles C4'-P-C4' energy: -55.953
flat angles P-C4'-P energy: -31.558
tors. eta vs tors. theta energy: -34.078
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: 1, replica: 10
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -1194.086053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.086053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.618429 (E_RNA)
where:
Base-Base interactions energy: -819.276
where: short stacking energy: -360.204
Base-Backbone interact. energy: -1.353
local terms energy: -373.989588
where:
bonds (distance) C4'-P energy: -70.121
bonds (distance) P-C4' energy: -67.403
flat angles C4'-P-C4' energy: -75.994
flat angles P-C4'-P energy: -59.146
tors. eta vs tors. theta energy: -101.327
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: 2, replica: 3
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -1173.643084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.643084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.958796 (E_RNA)
where:
Base-Base interactions energy: -792.020
where: short stacking energy: -373.857
Base-Backbone interact. energy: -0.913
local terms energy: -382.024854
where:
bonds (distance) C4'-P energy: -73.318
bonds (distance) P-C4' energy: -58.310
flat angles C4'-P-C4' energy: -86.207
flat angles P-C4'-P energy: -58.162
tors. eta vs tors. theta energy: -106.028
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -1115.477662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.477662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.195594 (E_RNA)
where:
Base-Base interactions energy: -734.021
where: short stacking energy: -343.792
Base-Backbone interact. energy: -1.285
local terms energy: -380.889521
where:
bonds (distance) C4'-P energy: -65.470
bonds (distance) P-C4' energy: -70.312
flat angles C4'-P-C4' energy: -80.739
flat angles P-C4'-P energy: -58.681
tors. eta vs tors. theta energy: -105.687
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: 4, replica: 9
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -1086.081611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.081611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.155057 (E_RNA)
where:
Base-Base interactions energy: -743.578
where: short stacking energy: -341.955
Base-Backbone interact. energy: -0.909
local terms energy: -342.668424
where:
bonds (distance) C4'-P energy: -65.355
bonds (distance) P-C4' energy: -51.950
flat angles C4'-P-C4' energy: -78.694
flat angles P-C4'-P energy: -55.846
tors. eta vs tors. theta energy: -90.825
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: 5, replica: 6
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -1024.609488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.609488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.444152 (E_RNA)
where:
Base-Base interactions energy: -719.489
where: short stacking energy: -321.421
Base-Backbone interact. energy: 2.965
local terms energy: -308.920514
where:
bonds (distance) C4'-P energy: -55.820
bonds (distance) P-C4' energy: -66.423
flat angles C4'-P-C4' energy: -66.906
flat angles P-C4'-P energy: -34.191
tors. eta vs tors. theta energy: -85.580
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: 6, replica: 4
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -1018.924046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.924046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.053608 (E_RNA)
where:
Base-Base interactions energy: -693.060
where: short stacking energy: -313.899
Base-Backbone interact. energy: 0.488
local terms energy: -327.481706
where:
bonds (distance) C4'-P energy: -54.282
bonds (distance) P-C4' energy: -60.989
flat angles C4'-P-C4' energy: -74.052
flat angles P-C4'-P energy: -52.072
tors. eta vs tors. theta energy: -86.086
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -854.185752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.185752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.935944 (E_RNA)
where:
Base-Base interactions energy: -572.136
where: short stacking energy: -252.903
Base-Backbone interact. energy: -0.144
local terms energy: -282.656682
where:
bonds (distance) C4'-P energy: -59.296
bonds (distance) P-C4' energy: -63.312
flat angles C4'-P-C4' energy: -73.978
flat angles P-C4'-P energy: -23.787
tors. eta vs tors. theta energy: -62.284
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: 8, replica: 8
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -813.372158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.372158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.102571 (E_RNA)
where:
Base-Base interactions energy: -550.613
where: short stacking energy: -245.514
Base-Backbone interact. energy: -1.579
local terms energy: -261.911448
where:
bonds (distance) C4'-P energy: -52.089
bonds (distance) P-C4' energy: -49.762
flat angles C4'-P-C4' energy: -63.863
flat angles P-C4'-P energy: -29.335
tors. eta vs tors. theta energy: -66.862
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -764.482160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.482160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.149260 (E_RNA)
where:
Base-Base interactions energy: -492.294
where: short stacking energy: -212.169
Base-Backbone interact. energy: -1.045
local terms energy: -271.810866
where:
bonds (distance) C4'-P energy: -53.984
bonds (distance) P-C4' energy: -58.810
flat angles C4'-P-C4' energy: -57.010
flat angles P-C4'-P energy: -50.693
tors. eta vs tors. theta energy: -51.313
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -693.802877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.802877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.896416 (E_RNA)
where:
Base-Base interactions energy: -471.874
where: short stacking energy: -197.806
Base-Backbone interact. energy: -0.833
local terms energy: -223.189530
where:
bonds (distance) C4'-P energy: -58.573
bonds (distance) P-C4' energy: -45.751
flat angles C4'-P-C4' energy: -51.585
flat angles P-C4'-P energy: -28.876
tors. eta vs tors. theta energy: -38.404
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: 1, replica: 10
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -1204.191771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.191771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.475980 (E_RNA)
where:
Base-Base interactions energy: -828.045
where: short stacking energy: -373.386
Base-Backbone interact. energy: -1.373
local terms energy: -375.058329
where:
bonds (distance) C4'-P energy: -66.307
bonds (distance) P-C4' energy: -68.421
flat angles C4'-P-C4' energy: -74.070
flat angles P-C4'-P energy: -56.364
tors. eta vs tors. theta energy: -109.897
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -1161.065326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.065326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.471842 (E_RNA)
where:
Base-Base interactions energy: -795.409
where: short stacking energy: -375.634
Base-Backbone interact. energy: 0.762
local terms energy: -366.825479
where:
bonds (distance) C4'-P energy: -65.199
bonds (distance) P-C4' energy: -68.502
flat angles C4'-P-C4' energy: -75.471
flat angles P-C4'-P energy: -51.217
tors. eta vs tors. theta energy: -106.437
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: 1
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -1123.533361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.533361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.154622 (E_RNA)
where:
Base-Base interactions energy: -760.218
where: short stacking energy: -341.166
Base-Backbone interact. energy: -1.202
local terms energy: -362.734405
where:
bonds (distance) C4'-P energy: -68.138
bonds (distance) P-C4' energy: -73.600
flat angles C4'-P-C4' energy: -75.685
flat angles P-C4'-P energy: -45.814
tors. eta vs tors. theta energy: -99.498
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: 9
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -1103.356062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.356062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.230037 (E_RNA)
where:
Base-Base interactions energy: -743.564
where: short stacking energy: -341.615
Base-Backbone interact. energy: -0.667
local terms energy: -359.999743
where:
bonds (distance) C4'-P energy: -75.528
bonds (distance) P-C4' energy: -73.669
flat angles C4'-P-C4' energy: -67.415
flat angles P-C4'-P energy: -51.655
tors. eta vs tors. theta energy: -91.732
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: 5, replica: 4
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -1068.021598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.021598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.152094 (E_RNA)
where:
Base-Base interactions energy: -719.257
where: short stacking energy: -322.511
Base-Backbone interact. energy: -1.559
local terms energy: -348.336365
where:
bonds (distance) C4'-P energy: -64.348
bonds (distance) P-C4' energy: -62.800
flat angles C4'-P-C4' energy: -74.665
flat angles P-C4'-P energy: -48.942
tors. eta vs tors. theta energy: -97.581
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: 6, replica: 6
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -1006.944560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.944560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.151737 (E_RNA)
where:
Base-Base interactions energy: -682.895
where: short stacking energy: -301.259
Base-Backbone interact. energy: 1.877
local terms energy: -326.134434
where:
bonds (distance) C4'-P energy: -65.579
bonds (distance) P-C4' energy: -60.631
flat angles C4'-P-C4' energy: -72.672
flat angles P-C4'-P energy: -45.176
tors. eta vs tors. theta energy: -82.078
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -885.588473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.588473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.222781 (E_RNA)
where:
Base-Base interactions energy: -592.771
where: short stacking energy: -268.028
Base-Backbone interact. energy: -1.504
local terms energy: -291.948012
where:
bonds (distance) C4'-P energy: -42.371
bonds (distance) P-C4' energy: -68.162
flat angles C4'-P-C4' energy: -67.112
flat angles P-C4'-P energy: -47.522
tors. eta vs tors. theta energy: -66.781
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: 8, replica: 8
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -820.422375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.422375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.007196 (E_RNA)
where:
Base-Base interactions energy: -546.187
where: short stacking energy: -241.715
Base-Backbone interact. energy: -0.090
local terms energy: -274.730135
where:
bonds (distance) C4'-P energy: -55.402
bonds (distance) P-C4' energy: -51.229
flat angles C4'-P-C4' energy: -59.302
flat angles P-C4'-P energy: -46.041
tors. eta vs tors. theta energy: -62.757
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: 9, replica: 7
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -753.714349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.714349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.643143 (E_RNA)
where:
Base-Base interactions energy: -511.302
where: short stacking energy: -233.839
Base-Backbone interact. energy: 1.067
local terms energy: -244.407558
where:
bonds (distance) C4'-P energy: -50.455
bonds (distance) P-C4' energy: -50.930
flat angles C4'-P-C4' energy: -59.195
flat angles P-C4'-P energy: -25.749
tors. eta vs tors. theta energy: -58.078
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -714.937338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.937338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.855907 (E_RNA)
where:
Base-Base interactions energy: -455.940
where: short stacking energy: -194.183
Base-Backbone interact. energy: 5.944
local terms energy: -266.859986
where:
bonds (distance) C4'-P energy: -55.534
bonds (distance) P-C4' energy: -62.955
flat angles C4'-P-C4' energy: -66.408
flat angles P-C4'-P energy: -45.494
tors. eta vs tors. theta energy: -36.469
Dist. restrs. and SS energy: 1.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -1205.914182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.914182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.345756 (E_RNA)
where:
Base-Base interactions energy: -833.018
where: short stacking energy: -380.356
Base-Backbone interact. energy: -0.833
local terms energy: -372.494539
where:
bonds (distance) C4'-P energy: -67.181
bonds (distance) P-C4' energy: -74.159
flat angles C4'-P-C4' energy: -73.351
flat angles P-C4'-P energy: -54.359
tors. eta vs tors. theta energy: -103.445
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: 3
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -1155.933955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.933955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.747340 (E_RNA)
where:
Base-Base interactions energy: -768.881
where: short stacking energy: -344.265
Base-Backbone interact. energy: 0.866
local terms energy: -388.732880
where:
bonds (distance) C4'-P energy: -69.669
bonds (distance) P-C4' energy: -73.633
flat angles C4'-P-C4' energy: -82.506
flat angles P-C4'-P energy: -54.162
tors. eta vs tors. theta energy: -108.764
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: 3, replica: 1
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -1130.656110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.656110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.228226 (E_RNA)
where:
Base-Base interactions energy: -770.504
where: short stacking energy: -332.426
Base-Backbone interact. energy: 1.562
local terms energy: -362.285894
where:
bonds (distance) C4'-P energy: -74.070
bonds (distance) P-C4' energy: -67.909
flat angles C4'-P-C4' energy: -76.667
flat angles P-C4'-P energy: -47.013
tors. eta vs tors. theta energy: -96.626
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: 4, replica: 9
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -1070.214413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.214413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.667275 (E_RNA)
where:
Base-Base interactions energy: -724.811
where: short stacking energy: -325.772
Base-Backbone interact. energy: -1.504
local terms energy: -344.352505
where:
bonds (distance) C4'-P energy: -74.842
bonds (distance) P-C4' energy: -58.852
flat angles C4'-P-C4' energy: -78.880
flat angles P-C4'-P energy: -39.406
tors. eta vs tors. theta energy: -92.373
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -1052.963395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.963395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.412273 (E_RNA)
where:
Base-Base interactions energy: -712.647
where: short stacking energy: -312.814
Base-Backbone interact. energy: 0.798
local terms energy: -341.563059
where:
bonds (distance) C4'-P energy: -61.331
bonds (distance) P-C4' energy: -65.901
flat angles C4'-P-C4' energy: -68.516
flat angles P-C4'-P energy: -47.270
tors. eta vs tors. theta energy: -98.547
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: 6, replica: 6
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -974.259000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.259000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.083376 (E_RNA)
where:
Base-Base interactions energy: -641.284
where: short stacking energy: -308.045
Base-Backbone interact. energy: 0.845
local terms energy: -334.643979
where:
bonds (distance) C4'-P energy: -67.999
bonds (distance) P-C4' energy: -58.648
flat angles C4'-P-C4' energy: -73.913
flat angles P-C4'-P energy: -46.749
tors. eta vs tors. theta energy: -87.336
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: 7, replica: 5
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -903.594255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.594255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.947916 (E_RNA)
where:
Base-Base interactions energy: -600.742
where: short stacking energy: -260.612
Base-Backbone interact. energy: -0.619
local terms energy: -302.587210
where:
bonds (distance) C4'-P energy: -63.732
bonds (distance) P-C4' energy: -65.035
flat angles C4'-P-C4' energy: -66.647
flat angles P-C4'-P energy: -37.083
tors. eta vs tors. theta energy: -70.090
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -797.730953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.730953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.419784 (E_RNA)
where:
Base-Base interactions energy: -545.301
where: short stacking energy: -228.711
Base-Backbone interact. energy: 2.546
local terms energy: -255.664385
where:
bonds (distance) C4'-P energy: -47.052
bonds (distance) P-C4' energy: -57.798
flat angles C4'-P-C4' energy: -57.374
flat angles P-C4'-P energy: -37.726
tors. eta vs tors. theta energy: -55.714
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: 9, replica: 7
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -784.133450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.133450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.036231 (E_RNA)
where:
Base-Base interactions energy: -526.610
where: short stacking energy: -224.932
Base-Backbone interact. energy: 0.140
local terms energy: -258.565959
where:
bonds (distance) C4'-P energy: -50.747
bonds (distance) P-C4' energy: -63.486
flat angles C4'-P-C4' energy: -60.052
flat angles P-C4'-P energy: -37.034
tors. eta vs tors. theta energy: -47.247
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: 10, replica: 2
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -667.477098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.477098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.551650 (E_RNA)
where:
Base-Base interactions energy: -458.052
where: short stacking energy: -191.503
Base-Backbone interact. energy: 6.437
local terms energy: -216.936524
where:
bonds (distance) C4'-P energy: -51.878
bonds (distance) P-C4' energy: -51.258
flat angles C4'-P-C4' energy: -52.265
flat angles P-C4'-P energy: -30.363
tors. eta vs tors. theta energy: -31.173
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: 1, replica: 3
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -1183.892111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.892111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.539222 (E_RNA)
where:
Base-Base interactions energy: -799.364
where: short stacking energy: -368.454
Base-Backbone interact. energy: -0.085
local terms energy: -385.090541
where:
bonds (distance) C4'-P energy: -60.634
bonds (distance) P-C4' energy: -73.903
flat angles C4'-P-C4' energy: -83.421
flat angles P-C4'-P energy: -54.885
tors. eta vs tors. theta energy: -112.247
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -1199.097269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.097269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.614562 (E_RNA)
where:
Base-Base interactions energy: -833.005
where: short stacking energy: -347.246
Base-Backbone interact. energy: -0.975
local terms energy: -365.635055
where:
bonds (distance) C4'-P energy: -65.220
bonds (distance) P-C4' energy: -75.613
flat angles C4'-P-C4' energy: -81.143
flat angles P-C4'-P energy: -42.747
tors. eta vs tors. theta energy: -100.912
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: 9
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -1111.272171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.272171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.271838 (E_RNA)
where:
Base-Base interactions energy: -759.843
where: short stacking energy: -347.458
Base-Backbone interact. energy: 2.126
local terms energy: -354.554932
where:
bonds (distance) C4'-P energy: -65.577
bonds (distance) P-C4' energy: -61.715
flat angles C4'-P-C4' energy: -76.766
flat angles P-C4'-P energy: -50.634
tors. eta vs tors. theta energy: -99.863
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -1086.791135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.791135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.190465 (E_RNA)
where:
Base-Base interactions energy: -744.762
where: short stacking energy: -328.601
Base-Backbone interact. energy: 1.607
local terms energy: -344.035817
where:
bonds (distance) C4'-P energy: -57.724
bonds (distance) P-C4' energy: -62.230
flat angles C4'-P-C4' energy: -72.950
flat angles P-C4'-P energy: -53.646
tors. eta vs tors. theta energy: -97.486
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -1054.876541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.876541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.197887 (E_RNA)
where:
Base-Base interactions energy: -731.177
where: short stacking energy: -323.852
Base-Backbone interact. energy: -1.965
local terms energy: -322.055953
where:
bonds (distance) C4'-P energy: -55.505
bonds (distance) P-C4' energy: -72.335
flat angles C4'-P-C4' energy: -64.600
flat angles P-C4'-P energy: -38.223
tors. eta vs tors. theta energy: -91.392
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: 6, replica: 6
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -997.406046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.406046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.928477 (E_RNA)
where:
Base-Base interactions energy: -651.521
where: short stacking energy: -291.133
Base-Backbone interact. energy: -2.598
local terms energy: -343.809613
where:
bonds (distance) C4'-P energy: -68.967
bonds (distance) P-C4' energy: -72.232
flat angles C4'-P-C4' energy: -73.058
flat angles P-C4'-P energy: -50.375
tors. eta vs tors. theta energy: -79.178
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: 7, replica: 5
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -898.779420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.779420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.081238 (E_RNA)
where:
Base-Base interactions energy: -601.001
where: short stacking energy: -269.882
Base-Backbone interact. energy: -1.897
local terms energy: -296.183147
where:
bonds (distance) C4'-P energy: -59.839
bonds (distance) P-C4' energy: -61.516
flat angles C4'-P-C4' energy: -69.549
flat angles P-C4'-P energy: -37.485
tors. eta vs tors. theta energy: -67.795
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -762.039838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.039838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.765499 (E_RNA)
where:
Base-Base interactions energy: -506.765
where: short stacking energy: -226.108
Base-Backbone interact. energy: -2.727
local terms energy: -254.273272
where:
bonds (distance) C4'-P energy: -62.707
bonds (distance) P-C4' energy: -57.707
flat angles C4'-P-C4' energy: -56.480
flat angles P-C4'-P energy: -30.098
tors. eta vs tors. theta energy: -47.281
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -750.271688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.271688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.999206 (E_RNA)
where:
Base-Base interactions energy: -483.656
where: short stacking energy: -208.520
Base-Backbone interact. energy: -1.747
local terms energy: -265.597069
where:
bonds (distance) C4'-P energy: -55.559
bonds (distance) P-C4' energy: -62.273
flat angles C4'-P-C4' energy: -59.294
flat angles P-C4'-P energy: -47.807
tors. eta vs tors. theta energy: -40.663
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -708.949979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.949979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.674980 (E_RNA)
where:
Base-Base interactions energy: -496.319
where: short stacking energy: -196.483
Base-Backbone interact. energy: -1.498
local terms energy: -216.858831
where:
bonds (distance) C4'-P energy: -61.968
bonds (distance) P-C4' energy: -52.753
flat angles C4'-P-C4' energy: -45.765
flat angles P-C4'-P energy: -29.855
tors. eta vs tors. theta energy: -26.518
Dist. restrs. and SS energy: 5.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -1185.833716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.833716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.055607 (E_RNA)
where:
Base-Base interactions energy: -805.979
where: short stacking energy: -369.483
Base-Backbone interact. energy: -0.840
local terms energy: -379.236596
where:
bonds (distance) C4'-P energy: -70.944
bonds (distance) P-C4' energy: -55.045
flat angles C4'-P-C4' energy: -83.215
flat angles P-C4'-P energy: -57.973
tors. eta vs tors. theta energy: -112.060
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: 10
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -1214.702391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.702391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.432067 (E_RNA)
where:
Base-Base interactions energy: -840.406
where: short stacking energy: -367.359
Base-Backbone interact. energy: -1.544
local terms energy: -373.482313
where:
bonds (distance) C4'-P energy: -59.977
bonds (distance) P-C4' energy: -71.362
flat angles C4'-P-C4' energy: -84.086
flat angles P-C4'-P energy: -48.845
tors. eta vs tors. theta energy: -109.212
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: 3, replica: 9
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -1128.147892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.147892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.836815 (E_RNA)
where:
Base-Base interactions energy: -760.730
where: short stacking energy: -352.831
Base-Backbone interact. energy: -0.177
local terms energy: -367.930002
where:
bonds (distance) C4'-P energy: -75.460
bonds (distance) P-C4' energy: -60.882
flat angles C4'-P-C4' energy: -72.111
flat angles P-C4'-P energy: -53.552
tors. eta vs tors. theta energy: -105.926
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: 4, replica: 1
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -1082.126913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.126913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.990619 (E_RNA)
where:
Base-Base interactions energy: -733.182
where: short stacking energy: -318.586
Base-Backbone interact. energy: -2.092
local terms energy: -347.715926
where:
bonds (distance) C4'-P energy: -65.014
bonds (distance) P-C4' energy: -76.373
flat angles C4'-P-C4' energy: -62.094
flat angles P-C4'-P energy: -54.512
tors. eta vs tors. theta energy: -89.724
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -1047.664661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.664661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.189209 (E_RNA)
where:
Base-Base interactions energy: -720.495
where: short stacking energy: -309.568
Base-Backbone interact. energy: 2.971
local terms energy: -330.665233
where:
bonds (distance) C4'-P energy: -61.044
bonds (distance) P-C4' energy: -72.382
flat angles C4'-P-C4' energy: -62.483
flat angles P-C4'-P energy: -41.898
tors. eta vs tors. theta energy: -92.858
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: 6, replica: 6
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -995.911691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.911691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.517312 (E_RNA)
where:
Base-Base interactions energy: -679.639
where: short stacking energy: -306.100
Base-Backbone interact. energy: 0.063
local terms energy: -316.941547
where:
bonds (distance) C4'-P energy: -62.307
bonds (distance) P-C4' energy: -55.667
flat angles C4'-P-C4' energy: -66.949
flat angles P-C4'-P energy: -45.407
tors. eta vs tors. theta energy: -86.612
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: 7, replica: 5
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -852.430458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.430458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.778382 (E_RNA)
where:
Base-Base interactions energy: -568.075
where: short stacking energy: -259.521
Base-Backbone interact. energy: -0.671
local terms energy: -284.032691
where:
bonds (distance) C4'-P energy: -55.496
bonds (distance) P-C4' energy: -51.116
flat angles C4'-P-C4' energy: -72.878
flat angles P-C4'-P energy: -36.164
tors. eta vs tors. theta energy: -68.380
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -798.941273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.941273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.967435 (E_RNA)
where:
Base-Base interactions energy: -523.042
where: short stacking energy: -239.599
Base-Backbone interact. energy: -2.911
local terms energy: -275.013655
where:
bonds (distance) C4'-P energy: -52.580
bonds (distance) P-C4' energy: -60.260
flat angles C4'-P-C4' energy: -63.609
flat angles P-C4'-P energy: -42.623
tors. eta vs tors. theta energy: -55.942
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -760.334462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.334462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.892528 (E_RNA)
where:
Base-Base interactions energy: -510.725
where: short stacking energy: -215.777
Base-Backbone interact. energy: -0.951
local terms energy: -250.216015
where:
bonds (distance) C4'-P energy: -46.202
bonds (distance) P-C4' energy: -53.100
flat angles C4'-P-C4' energy: -64.070
flat angles P-C4'-P energy: -35.421
tors. eta vs tors. theta energy: -51.423
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -672.261318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.261318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.914203 (E_RNA)
where:
Base-Base interactions energy: -430.343
where: short stacking energy: -162.591
Base-Backbone interact. energy: -0.579
local terms energy: -243.992476
where:
bonds (distance) C4'-P energy: -60.690
bonds (distance) P-C4' energy: -51.769
flat angles C4'-P-C4' energy: -72.518
flat angles P-C4'-P energy: -35.643
tors. eta vs tors. theta energy: -23.373
Dist. restrs. and SS energy: 2.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -1220.535724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.535724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.146955 (E_RNA)
where:
Base-Base interactions energy: -852.767
where: short stacking energy: -371.270
Base-Backbone interact. energy: 0.104
local terms energy: -368.483559
where:
bonds (distance) C4'-P energy: -62.848
bonds (distance) P-C4' energy: -65.118
flat angles C4'-P-C4' energy: -79.356
flat angles P-C4'-P energy: -54.655
tors. eta vs tors. theta energy: -106.506
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: 2, replica: 3
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -1178.971553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.971553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.675026 (E_RNA)
where:
Base-Base interactions energy: -803.519
where: short stacking energy: -370.953
Base-Backbone interact. energy: -1.222
local terms energy: -374.934652
where:
bonds (distance) C4'-P energy: -71.073
bonds (distance) P-C4' energy: -64.523
flat angles C4'-P-C4' energy: -74.341
flat angles P-C4'-P energy: -51.287
tors. eta vs tors. theta energy: -113.711
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -1105.708235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.708235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.429825 (E_RNA)
where:
Base-Base interactions energy: -744.513
where: short stacking energy: -340.100
Base-Backbone interact. energy: -0.098
local terms energy: -361.818684
where:
bonds (distance) C4'-P energy: -66.524
bonds (distance) P-C4' energy: -64.064
flat angles C4'-P-C4' energy: -80.203
flat angles P-C4'-P energy: -51.734
tors. eta vs tors. theta energy: -99.295
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -1100.055360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.055360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.932164 (E_RNA)
where:
Base-Base interactions energy: -745.500
where: short stacking energy: -336.690
Base-Backbone interact. energy: -0.803
local terms energy: -354.628607
where:
bonds (distance) C4'-P energy: -65.065
bonds (distance) P-C4' energy: -65.016
flat angles C4'-P-C4' energy: -82.018
flat angles P-C4'-P energy: -39.052
tors. eta vs tors. theta energy: -103.478
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: 6
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -1042.131498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.131498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.691411 (E_RNA)
where:
Base-Base interactions energy: -703.456
where: short stacking energy: -312.411
Base-Backbone interact. energy: -1.615
local terms energy: -337.620317
where:
bonds (distance) C4'-P energy: -60.358
bonds (distance) P-C4' energy: -67.508
flat angles C4'-P-C4' energy: -69.312
flat angles P-C4'-P energy: -37.258
tors. eta vs tors. theta energy: -103.184
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -970.707514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.707514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.071973 (E_RNA)
where:
Base-Base interactions energy: -667.443
where: short stacking energy: -278.485
Base-Backbone interact. energy: -0.901
local terms energy: -303.728007
where:
bonds (distance) C4'-P energy: -64.003
bonds (distance) P-C4' energy: -64.140
flat angles C4'-P-C4' energy: -49.613
flat angles P-C4'-P energy: -54.839
tors. eta vs tors. theta energy: -71.133
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: 5
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -863.559272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.559272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.222159 (E_RNA)
where:
Base-Base interactions energy: -581.289
where: short stacking energy: -261.957
Base-Backbone interact. energy: -0.314
local terms energy: -282.618932
where:
bonds (distance) C4'-P energy: -52.467
bonds (distance) P-C4' energy: -64.649
flat angles C4'-P-C4' energy: -67.432
flat angles P-C4'-P energy: -39.951
tors. eta vs tors. theta energy: -58.120
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -795.220314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.220314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.523854 (E_RNA)
where:
Base-Base interactions energy: -508.991
where: short stacking energy: -220.101
Base-Backbone interact. energy: -1.328
local terms energy: -285.204473
where:
bonds (distance) C4'-P energy: -53.301
bonds (distance) P-C4' energy: -70.900
flat angles C4'-P-C4' energy: -64.826
flat angles P-C4'-P energy: -46.331
tors. eta vs tors. theta energy: -49.846
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -784.543287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.543287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.528745 (E_RNA)
where:
Base-Base interactions energy: -529.284
where: short stacking energy: -215.224
Base-Backbone interact. energy: 0.173
local terms energy: -256.417932
where:
bonds (distance) C4'-P energy: -43.328
bonds (distance) P-C4' energy: -63.359
flat angles C4'-P-C4' energy: -63.480
flat angles P-C4'-P energy: -38.014
tors. eta vs tors. theta energy: -48.238
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: 10, replica: 2
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -722.655520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.655520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.220993 (E_RNA)
where:
Base-Base interactions energy: -495.078
where: short stacking energy: -217.629
Base-Backbone interact. energy: 1.176
local terms energy: -229.319710
where:
bonds (distance) C4'-P energy: -47.013
bonds (distance) P-C4' energy: -56.972
flat angles C4'-P-C4' energy: -45.766
flat angles P-C4'-P energy: -28.090
tors. eta vs tors. theta energy: -51.478
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: 1, replica: 10
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -1206.773905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.773905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.880357 (E_RNA)
where:
Base-Base interactions energy: -818.330
where: short stacking energy: -355.402
Base-Backbone interact. energy: -1.582
local terms energy: -386.967946
where:
bonds (distance) C4'-P energy: -69.457
bonds (distance) P-C4' energy: -71.301
flat angles C4'-P-C4' energy: -84.338
flat angles P-C4'-P energy: -50.950
tors. eta vs tors. theta energy: -110.922
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -1177.704550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.704550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.584527 (E_RNA)
where:
Base-Base interactions energy: -805.150
where: short stacking energy: -365.365
Base-Backbone interact. energy: -0.726
local terms energy: -372.708230
where:
bonds (distance) C4'-P energy: -63.987
bonds (distance) P-C4' energy: -69.244
flat angles C4'-P-C4' energy: -75.452
flat angles P-C4'-P energy: -48.070
tors. eta vs tors. theta energy: -115.955
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -1109.931868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.931868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.174394 (E_RNA)
where:
Base-Base interactions energy: -748.882
where: short stacking energy: -345.193
Base-Backbone interact. energy: -1.790
local terms energy: -360.502302
where:
bonds (distance) C4'-P energy: -66.743
bonds (distance) P-C4' energy: -62.562
flat angles C4'-P-C4' energy: -73.656
flat angles P-C4'-P energy: -57.749
tors. eta vs tors. theta energy: -99.792
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -1116.051165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.051165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.592810 (E_RNA)
where:
Base-Base interactions energy: -757.840
where: short stacking energy: -344.961
Base-Backbone interact. energy: -1.166
local terms energy: -357.586678
where:
bonds (distance) C4'-P energy: -64.087
bonds (distance) P-C4' energy: -67.750
flat angles C4'-P-C4' energy: -75.346
flat angles P-C4'-P energy: -46.035
tors. eta vs tors. theta energy: -104.368
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -1047.237488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.237488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.607216 (E_RNA)
where:
Base-Base interactions energy: -710.531
where: short stacking energy: -326.179
Base-Backbone interact. energy: -1.348
local terms energy: -335.728863
where:
bonds (distance) C4'-P energy: -62.564
bonds (distance) P-C4' energy: -57.474
flat angles C4'-P-C4' energy: -70.800
flat angles P-C4'-P energy: -52.910
tors. eta vs tors. theta energy: -91.981
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -996.175252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.175252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.795359 (E_RNA)
where:
Base-Base interactions energy: -662.750
where: short stacking energy: -280.988
Base-Backbone interact. energy: -1.284
local terms energy: -332.760983
where:
bonds (distance) C4'-P energy: -69.383
bonds (distance) P-C4' energy: -61.045
flat angles C4'-P-C4' energy: -67.062
flat angles P-C4'-P energy: -44.414
tors. eta vs tors. theta energy: -90.857
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: 7, replica: 5
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -853.308820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.308820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.679785 (E_RNA)
where:
Base-Base interactions energy: -591.036
where: short stacking energy: -262.305
Base-Backbone interact. energy: -2.099
local terms energy: -260.544647
where:
bonds (distance) C4'-P energy: -45.733
bonds (distance) P-C4' energy: -47.976
flat angles C4'-P-C4' energy: -60.829
flat angles P-C4'-P energy: -45.272
tors. eta vs tors. theta energy: -60.734
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -790.148669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.148669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.253733 (E_RNA)
where:
Base-Base interactions energy: -525.991
where: short stacking energy: -235.799
Base-Backbone interact. energy: 2.814
local terms energy: -268.075984
where:
bonds (distance) C4'-P energy: -61.575
bonds (distance) P-C4' energy: -62.531
flat angles C4'-P-C4' energy: -61.349
flat angles P-C4'-P energy: -28.914
tors. eta vs tors. theta energy: -53.706
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: 9, replica: 8
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -803.077052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.077052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.567444 (E_RNA)
where:
Base-Base interactions energy: -532.835
where: short stacking energy: -238.931
Base-Backbone interact. energy: 0.775
local terms energy: -271.507342
where:
bonds (distance) C4'-P energy: -55.604
bonds (distance) P-C4' energy: -62.606
flat angles C4'-P-C4' energy: -57.661
flat angles P-C4'-P energy: -26.222
tors. eta vs tors. theta energy: -69.415
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: 10, replica: 2
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -756.711898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.711898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.429158 (E_RNA)
where:
Base-Base interactions energy: -507.314
where: short stacking energy: -210.068
Base-Backbone interact. energy: -0.761
local terms energy: -251.355038
where:
bonds (distance) C4'-P energy: -54.256
bonds (distance) P-C4' energy: -55.691
flat angles C4'-P-C4' energy: -56.827
flat angles P-C4'-P energy: -34.718
tors. eta vs tors. theta energy: -49.863
Dist. restrs. and SS energy: 2.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -1197.263683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.263683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.510885 (E_RNA)
where:
Base-Base interactions energy: -814.476
where: short stacking energy: -360.361
Base-Backbone interact. energy: -0.472
local terms energy: -382.562664
where:
bonds (distance) C4'-P energy: -68.439
bonds (distance) P-C4' energy: -69.349
flat angles C4'-P-C4' energy: -84.041
flat angles P-C4'-P energy: -49.670
tors. eta vs tors. theta energy: -111.065
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -1180.145136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.145136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.908419 (E_RNA)
where:
Base-Base interactions energy: -802.904
where: short stacking energy: -355.700
Base-Backbone interact. energy: -0.941
local terms energy: -377.063835
where:
bonds (distance) C4'-P energy: -70.129
bonds (distance) P-C4' energy: -60.880
flat angles C4'-P-C4' energy: -82.464
flat angles P-C4'-P energy: -57.503
tors. eta vs tors. theta energy: -106.088
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: 3, replica: 9
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -1114.800478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.800478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.352083 (E_RNA)
where:
Base-Base interactions energy: -755.890
where: short stacking energy: -339.788
Base-Backbone interact. energy: 1.695
local terms energy: -361.156395
where:
bonds (distance) C4'-P energy: -67.947
bonds (distance) P-C4' energy: -68.586
flat angles C4'-P-C4' energy: -73.324
flat angles P-C4'-P energy: -54.279
tors. eta vs tors. theta energy: -97.020
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: 4, replica: 1
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -1058.578430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.578430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.461279 (E_RNA)
where:
Base-Base interactions energy: -717.296
where: short stacking energy: -325.074
Base-Backbone interact. energy: -1.458
local terms energy: -341.707881
where:
bonds (distance) C4'-P energy: -65.215
bonds (distance) P-C4' energy: -73.953
flat angles C4'-P-C4' energy: -64.336
flat angles P-C4'-P energy: -48.547
tors. eta vs tors. theta energy: -89.657
Dist. restrs. and SS energy: 1.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -1033.156271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.156271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.821320 (E_RNA)
where:
Base-Base interactions energy: -703.762
where: short stacking energy: -309.318
Base-Backbone interact. energy: -0.034
local terms energy: -330.025642
where:
bonds (distance) C4'-P energy: -44.133
bonds (distance) P-C4' energy: -62.372
flat angles C4'-P-C4' energy: -79.989
flat angles P-C4'-P energy: -46.198
tors. eta vs tors. theta energy: -97.334
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -983.187290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.187290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.509853 (E_RNA)
where:
Base-Base interactions energy: -675.690
where: short stacking energy: -290.590
Base-Backbone interact. energy: 3.810
local terms energy: -311.629503
where:
bonds (distance) C4'-P energy: -63.729
bonds (distance) P-C4' energy: -61.998
flat angles C4'-P-C4' energy: -71.973
flat angles P-C4'-P energy: -40.192
tors. eta vs tors. theta energy: -73.737
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -887.373190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.373190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.727151 (E_RNA)
where:
Base-Base interactions energy: -612.721
where: short stacking energy: -273.381
Base-Backbone interact. energy: 0.031
local terms energy: -275.037021
where:
bonds (distance) C4'-P energy: -60.204
bonds (distance) P-C4' energy: -58.798
flat angles C4'-P-C4' energy: -54.784
flat angles P-C4'-P energy: -39.318
tors. eta vs tors. theta energy: -61.933
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -845.667396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.667396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.273278 (E_RNA)
where:
Base-Base interactions energy: -543.609
where: short stacking energy: -244.925
Base-Backbone interact. energy: 1.823
local terms energy: -304.487317
where:
bonds (distance) C4'-P energy: -65.924
bonds (distance) P-C4' energy: -60.448
flat angles C4'-P-C4' energy: -75.877
flat angles P-C4'-P energy: -45.820
tors. eta vs tors. theta energy: -56.419
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: 9, replica: 2
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -804.619779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.619779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.998720 (E_RNA)
where:
Base-Base interactions energy: -534.382
where: short stacking energy: -232.267
Base-Backbone interact. energy: -1.488
local terms energy: -269.128549
where:
bonds (distance) C4'-P energy: -61.114
bonds (distance) P-C4' energy: -52.661
flat angles C4'-P-C4' energy: -65.075
flat angles P-C4'-P energy: -39.418
tors. eta vs tors. theta energy: -50.861
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -715.697334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.697334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.130996 (E_RNA)
where:
Base-Base interactions energy: -478.152
where: short stacking energy: -217.901
Base-Backbone interact. energy: 1.260
local terms energy: -240.239194
where:
bonds (distance) C4'-P energy: -48.174
bonds (distance) P-C4' energy: -58.337
flat angles C4'-P-C4' energy: -65.604
flat angles P-C4'-P energy: -26.931
tors. eta vs tors. theta energy: -41.194
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -1192.011233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.011233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.812194 (E_RNA)
where:
Base-Base interactions energy: -807.496
where: short stacking energy: -369.489
Base-Backbone interact. energy: -0.165
local terms energy: -385.151106
where:
bonds (distance) C4'-P energy: -67.687
bonds (distance) P-C4' energy: -69.325
flat angles C4'-P-C4' energy: -79.204
flat angles P-C4'-P energy: -55.478
tors. eta vs tors. theta energy: -113.457
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: 2, replica: 10
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -1158.889841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.889841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.419784 (E_RNA)
where:
Base-Base interactions energy: -811.195
where: short stacking energy: -368.980
Base-Backbone interact. energy: -1.480
local terms energy: -346.744811
where:
bonds (distance) C4'-P energy: -64.648
bonds (distance) P-C4' energy: -54.711
flat angles C4'-P-C4' energy: -72.702
flat angles P-C4'-P energy: -46.331
tors. eta vs tors. theta energy: -108.353
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -1130.828624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.828624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.298068 (E_RNA)
where:
Base-Base interactions energy: -767.136
where: short stacking energy: -342.306
Base-Backbone interact. energy: -0.600
local terms energy: -363.561898
where:
bonds (distance) C4'-P energy: -67.235
bonds (distance) P-C4' energy: -60.129
flat angles C4'-P-C4' energy: -76.193
flat angles P-C4'-P energy: -55.445
tors. eta vs tors. theta energy: -104.560
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: 4, replica: 1
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -1071.179367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.179367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.019767 (E_RNA)
where:
Base-Base interactions energy: -751.199
where: short stacking energy: -338.926
Base-Backbone interact. energy: -1.748
local terms energy: -319.073427
where:
bonds (distance) C4'-P energy: -63.026
bonds (distance) P-C4' energy: -60.579
flat angles C4'-P-C4' energy: -59.299
flat angles P-C4'-P energy: -39.427
tors. eta vs tors. theta energy: -96.742
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: 5, replica: 6
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -1014.266266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.266266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.970508 (E_RNA)
where:
Base-Base interactions energy: -683.845
where: short stacking energy: -290.916
Base-Backbone interact. energy: 0.206
local terms energy: -332.331997
where:
bonds (distance) C4'-P energy: -54.153
bonds (distance) P-C4' energy: -65.785
flat angles C4'-P-C4' energy: -70.552
flat angles P-C4'-P energy: -53.178
tors. eta vs tors. theta energy: -88.664
Dist. restrs. and SS energy: 1.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -1014.860265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.860265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.481824 (E_RNA)
where:
Base-Base interactions energy: -685.873
where: short stacking energy: -295.473
Base-Backbone interact. energy: -1.494
local terms energy: -329.115153
where:
bonds (distance) C4'-P energy: -60.747
bonds (distance) P-C4' energy: -62.892
flat angles C4'-P-C4' energy: -73.436
flat angles P-C4'-P energy: -42.909
tors. eta vs tors. theta energy: -89.131
Dist. restrs. and SS energy: 1.622 (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: 5
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -900.305276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.305276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.901407 (E_RNA)
where:
Base-Base interactions energy: -613.923
where: short stacking energy: -250.432
Base-Backbone interact. energy: -0.178
local terms energy: -286.800837
where:
bonds (distance) C4'-P energy: -59.262
bonds (distance) P-C4' energy: -62.113
flat angles C4'-P-C4' energy: -60.527
flat angles P-C4'-P energy: -32.447
tors. eta vs tors. theta energy: -72.453
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: 8, replica: 7
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -828.769733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.769733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.090078 (E_RNA)
where:
Base-Base interactions energy: -560.811
where: short stacking energy: -257.310
Base-Backbone interact. energy: 3.336
local terms energy: -272.615275
where:
bonds (distance) C4'-P energy: -59.124
bonds (distance) P-C4' energy: -53.519
flat angles C4'-P-C4' energy: -57.833
flat angles P-C4'-P energy: -34.751
tors. eta vs tors. theta energy: -67.388
Dist. restrs. and SS energy: 1.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -780.830995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.830995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.918125 (E_RNA)
where:
Base-Base interactions energy: -509.670
where: short stacking energy: -214.158
Base-Backbone interact. energy: -1.635
local terms energy: -269.613606
where:
bonds (distance) C4'-P energy: -71.377
bonds (distance) P-C4' energy: -64.346
flat angles C4'-P-C4' energy: -66.753
flat angles P-C4'-P energy: -27.151
tors. eta vs tors. theta energy: -39.987
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -720.394482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.394482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.758358 (E_RNA)
where:
Base-Base interactions energy: -480.593
where: short stacking energy: -201.081
Base-Backbone interact. energy: 0.587
local terms energy: -240.752989
where:
bonds (distance) C4'-P energy: -54.613
bonds (distance) P-C4' energy: -56.281
flat angles C4'-P-C4' energy: -67.062
flat angles P-C4'-P energy: -22.695
tors. eta vs tors. theta energy: -40.101
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -1210.533042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.533042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.260385 (E_RNA)
where:
Base-Base interactions energy: -835.885
where: short stacking energy: -387.286
Base-Backbone interact. energy: -0.645
local terms energy: -374.729433
where:
bonds (distance) C4'-P energy: -76.060
bonds (distance) P-C4' energy: -64.126
flat angles C4'-P-C4' energy: -80.223
flat angles P-C4'-P energy: -43.474
tors. eta vs tors. theta energy: -110.846
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -1173.073824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.073824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.949139 (E_RNA)
where:
Base-Base interactions energy: -788.164
where: short stacking energy: -371.281
Base-Backbone interact. energy: -1.996
local terms energy: -383.789213
where:
bonds (distance) C4'-P energy: -67.196
bonds (distance) P-C4' energy: -78.947
flat angles C4'-P-C4' energy: -74.230
flat angles P-C4'-P energy: -58.809
tors. eta vs tors. theta energy: -104.607
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: 9
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -1139.681676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.681676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.054603 (E_RNA)
where:
Base-Base interactions energy: -772.901
where: short stacking energy: -349.674
Base-Backbone interact. energy: -1.021
local terms energy: -366.132965
where:
bonds (distance) C4'-P energy: -72.062
bonds (distance) P-C4' energy: -66.403
flat angles C4'-P-C4' energy: -81.172
flat angles P-C4'-P energy: -38.685
tors. eta vs tors. theta energy: -107.811
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -1063.018639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.018639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.581299 (E_RNA)
where:
Base-Base interactions energy: -733.924
where: short stacking energy: -305.071
Base-Backbone interact. energy: 0.241
local terms energy: -329.897401
where:
bonds (distance) C4'-P energy: -64.722
bonds (distance) P-C4' energy: -56.956
flat angles C4'-P-C4' energy: -70.163
flat angles P-C4'-P energy: -54.221
tors. eta vs tors. theta energy: -83.835
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -1036.435383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.435383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.936528 (E_RNA)
where:
Base-Base interactions energy: -708.365
where: short stacking energy: -314.518
Base-Backbone interact. energy: 0.706
local terms energy: -330.277125
where:
bonds (distance) C4'-P energy: -60.954
bonds (distance) P-C4' energy: -52.023
flat angles C4'-P-C4' energy: -71.523
flat angles P-C4'-P energy: -55.715
tors. eta vs tors. theta energy: -90.062
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -1004.503799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.503799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.109025 (E_RNA)
where:
Base-Base interactions energy: -702.049
where: short stacking energy: -304.044
Base-Backbone interact. energy: 0.468
local terms energy: -305.528859
where:
bonds (distance) C4'-P energy: -55.510
bonds (distance) P-C4' energy: -48.302
flat angles C4'-P-C4' energy: -72.375
flat angles P-C4'-P energy: -48.179
tors. eta vs tors. theta energy: -81.164
Dist. restrs. and SS energy: 2.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -882.749215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.749215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.268270 (E_RNA)
where:
Base-Base interactions energy: -607.467
where: short stacking energy: -243.286
Base-Backbone interact. energy: -0.913
local terms energy: -274.888302
where:
bonds (distance) C4'-P energy: -57.568
bonds (distance) P-C4' energy: -67.467
flat angles C4'-P-C4' energy: -51.390
flat angles P-C4'-P energy: -37.872
tors. eta vs tors. theta energy: -60.592
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: 8, replica: 7
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -822.643510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.643510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.320320 (E_RNA)
where:
Base-Base interactions energy: -545.944
where: short stacking energy: -225.435
Base-Backbone interact. energy: -0.072
local terms energy: -277.304510
where:
bonds (distance) C4'-P energy: -68.181
bonds (distance) P-C4' energy: -60.368
flat angles C4'-P-C4' energy: -53.624
flat angles P-C4'-P energy: -46.845
tors. eta vs tors. theta energy: -48.287
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -763.362526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.362526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.112923 (E_RNA)
where:
Base-Base interactions energy: -525.124
where: short stacking energy: -219.598
Base-Backbone interact. energy: -0.414
local terms energy: -238.575492
where:
bonds (distance) C4'-P energy: -50.317
bonds (distance) P-C4' energy: -63.245
flat angles C4'-P-C4' energy: -51.285
flat angles P-C4'-P energy: -35.855
tors. eta vs tors. theta energy: -37.873
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -749.784543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.784543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.108178 (E_RNA)
where:
Base-Base interactions energy: -493.915
where: short stacking energy: -208.459
Base-Backbone interact. energy: -0.211
local terms energy: -255.981842
where:
bonds (distance) C4'-P energy: -55.884
bonds (distance) P-C4' energy: -63.381
flat angles C4'-P-C4' energy: -54.031
flat angles P-C4'-P energy: -36.345
tors. eta vs tors. theta energy: -46.341
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -1208.862785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.862785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.503669 (E_RNA)
where:
Base-Base interactions energy: -836.381
where: short stacking energy: -392.807
Base-Backbone interact. energy: 0.459
local terms energy: -373.581789
where:
bonds (distance) C4'-P energy: -67.457
bonds (distance) P-C4' energy: -62.870
flat angles C4'-P-C4' energy: -79.272
flat angles P-C4'-P energy: -51.194
tors. eta vs tors. theta energy: -112.789
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: 2, replica: 10
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -1176.128422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.128422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.882312 (E_RNA)
where:
Base-Base interactions energy: -817.046
where: short stacking energy: -359.343
Base-Backbone interact. energy: -0.764
local terms energy: -359.072337
where:
bonds (distance) C4'-P energy: -61.236
bonds (distance) P-C4' energy: -74.617
flat angles C4'-P-C4' energy: -76.744
flat angles P-C4'-P energy: -44.742
tors. eta vs tors. theta energy: -101.733
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: 9
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -1121.334756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.334756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.661448 (E_RNA)
where:
Base-Base interactions energy: -749.766
where: short stacking energy: -339.235
Base-Backbone interact. energy: -0.432
local terms energy: -371.463053
where:
bonds (distance) C4'-P energy: -78.426
bonds (distance) P-C4' energy: -68.093
flat angles C4'-P-C4' energy: -68.412
flat angles P-C4'-P energy: -58.537
tors. eta vs tors. theta energy: -97.994
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: 6
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -1041.686682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.686682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.759956 (E_RNA)
where:
Base-Base interactions energy: -706.984
where: short stacking energy: -322.237
Base-Backbone interact. energy: -0.233
local terms energy: -335.542490
where:
bonds (distance) C4'-P energy: -62.895
bonds (distance) P-C4' energy: -54.348
flat angles C4'-P-C4' energy: -72.629
flat angles P-C4'-P energy: -53.363
tors. eta vs tors. theta energy: -92.309
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: 5, replica: 1
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -992.185453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.185453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.179056 (E_RNA)
where:
Base-Base interactions energy: -674.487
where: short stacking energy: -307.336
Base-Backbone interact. energy: -0.571
local terms energy: -318.121361
where:
bonds (distance) C4'-P energy: -63.629
bonds (distance) P-C4' energy: -54.849
flat angles C4'-P-C4' energy: -64.606
flat angles P-C4'-P energy: -47.733
tors. eta vs tors. theta energy: -87.306
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -1035.181025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.181025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.846770 (E_RNA)
where:
Base-Base interactions energy: -702.976
where: short stacking energy: -294.252
Base-Backbone interact. energy: 0.054
local terms energy: -332.924957
where:
bonds (distance) C4'-P energy: -63.554
bonds (distance) P-C4' energy: -67.817
flat angles C4'-P-C4' energy: -75.015
flat angles P-C4'-P energy: -49.135
tors. eta vs tors. theta energy: -77.404
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: 7, replica: 5
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -851.723173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.723173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.305534 (E_RNA)
where:
Base-Base interactions energy: -558.092
where: short stacking energy: -230.494
Base-Backbone interact. energy: -0.834
local terms energy: -293.379552
where:
bonds (distance) C4'-P energy: -55.891
bonds (distance) P-C4' energy: -67.063
flat angles C4'-P-C4' energy: -72.805
flat angles P-C4'-P energy: -47.199
tors. eta vs tors. theta energy: -50.422
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -838.429105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.429105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.944479 (E_RNA)
where:
Base-Base interactions energy: -565.960
where: short stacking energy: -258.237
Base-Backbone interact. energy: -0.671
local terms energy: -272.314167
where:
bonds (distance) C4'-P energy: -54.415
bonds (distance) P-C4' energy: -50.323
flat angles C4'-P-C4' energy: -68.331
flat angles P-C4'-P energy: -38.196
tors. eta vs tors. theta energy: -61.050
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -753.015178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.015178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.541023 (E_RNA)
where:
Base-Base interactions energy: -505.464
where: short stacking energy: -206.933
Base-Backbone interact. energy: 0.826
local terms energy: -253.903492
where:
bonds (distance) C4'-P energy: -55.986
bonds (distance) P-C4' energy: -61.746
flat angles C4'-P-C4' energy: -59.594
flat angles P-C4'-P energy: -32.228
tors. eta vs tors. theta energy: -44.349
Dist. restrs. and SS energy: 5.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -719.409235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.409235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.264040 (E_RNA)
where:
Base-Base interactions energy: -484.208
where: short stacking energy: -194.820
Base-Backbone interact. energy: -1.015
local terms energy: -235.041289
where:
bonds (distance) C4'-P energy: -42.764
bonds (distance) P-C4' energy: -55.286
flat angles C4'-P-C4' energy: -60.209
flat angles P-C4'-P energy: -33.000
tors. eta vs tors. theta energy: -43.783
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -1195.872378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.872378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.027084 (E_RNA)
where:
Base-Base interactions energy: -818.359
where: short stacking energy: -370.994
Base-Backbone interact. energy: -0.584
local terms energy: -378.083795
where:
bonds (distance) C4'-P energy: -71.328
bonds (distance) P-C4' energy: -74.215
flat angles C4'-P-C4' energy: -77.506
flat angles P-C4'-P energy: -46.078
tors. eta vs tors. theta energy: -108.957
Dist. restrs. and SS energy: 1.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -1191.274485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.274485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.228637 (E_RNA)
where:
Base-Base interactions energy: -811.939
where: short stacking energy: -368.583
Base-Backbone interact. energy: -0.896
local terms energy: -379.393851
where:
bonds (distance) C4'-P energy: -71.591
bonds (distance) P-C4' energy: -62.884
flat angles C4'-P-C4' energy: -77.889
flat angles P-C4'-P energy: -48.820
tors. eta vs tors. theta energy: -118.210
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: 3, replica: 9
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -1122.340944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.340944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.761422 (E_RNA)
where:
Base-Base interactions energy: -747.126
where: short stacking energy: -349.388
Base-Backbone interact. energy: -0.374
local terms energy: -375.261848
where:
bonds (distance) C4'-P energy: -77.159
bonds (distance) P-C4' energy: -66.560
flat angles C4'-P-C4' energy: -80.307
flat angles P-C4'-P energy: -48.426
tors. eta vs tors. theta energy: -102.809
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: 4, replica: 6
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -1058.349876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.349876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.842179 (E_RNA)
where:
Base-Base interactions energy: -723.764
where: short stacking energy: -298.478
Base-Backbone interact. energy: 0.761
local terms energy: -335.838987
where:
bonds (distance) C4'-P energy: -61.468
bonds (distance) P-C4' energy: -68.636
flat angles C4'-P-C4' energy: -73.578
flat angles P-C4'-P energy: -46.677
tors. eta vs tors. theta energy: -85.479
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: 5, replica: 4
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -1066.144068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.144068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.863118 (E_RNA)
where:
Base-Base interactions energy: -736.573
where: short stacking energy: -302.493
Base-Backbone interact. energy: 1.063
local terms energy: -331.353223
where:
bonds (distance) C4'-P energy: -58.396
bonds (distance) P-C4' energy: -64.166
flat angles C4'-P-C4' energy: -73.692
flat angles P-C4'-P energy: -46.416
tors. eta vs tors. theta energy: -88.684
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: 1
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -1010.126411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.126411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.264495 (E_RNA)
where:
Base-Base interactions energy: -696.275
where: short stacking energy: -299.872
Base-Backbone interact. energy: 0.431
local terms energy: -315.421152
where:
bonds (distance) C4'-P energy: -60.564
bonds (distance) P-C4' energy: -67.227
flat angles C4'-P-C4' energy: -59.767
flat angles P-C4'-P energy: -48.330
tors. eta vs tors. theta energy: -79.534
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -834.165200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.165200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.849732 (E_RNA)
where:
Base-Base interactions energy: -564.403
where: short stacking energy: -239.620
Base-Backbone interact. energy: 1.205
local terms energy: -271.651470
where:
bonds (distance) C4'-P energy: -64.184
bonds (distance) P-C4' energy: -56.170
flat angles C4'-P-C4' energy: -62.256
flat angles P-C4'-P energy: -33.856
tors. eta vs tors. theta energy: -55.185
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -788.366451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.366451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.330878 (E_RNA)
where:
Base-Base interactions energy: -537.912
where: short stacking energy: -234.916
Base-Backbone interact. energy: 0.595
local terms energy: -253.014648
where:
bonds (distance) C4'-P energy: -66.440
bonds (distance) P-C4' energy: -45.550
flat angles C4'-P-C4' energy: -54.031
flat angles P-C4'-P energy: -34.083
tors. eta vs tors. theta energy: -52.911
Dist. restrs. and SS energy: 1.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -743.068819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.068819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.916610 (E_RNA)
where:
Base-Base interactions energy: -494.901
where: short stacking energy: -221.595
Base-Backbone interact. energy: -0.655
local terms energy: -248.360179
where:
bonds (distance) C4'-P energy: -40.256
bonds (distance) P-C4' energy: -68.412
flat angles C4'-P-C4' energy: -61.803
flat angles P-C4'-P energy: -40.570
tors. eta vs tors. theta energy: -37.319
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -743.311672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.311672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.133690 (E_RNA)
where:
Base-Base interactions energy: -501.799
where: short stacking energy: -214.236
Base-Backbone interact. energy: -0.897
local terms energy: -241.438236
where:
bonds (distance) C4'-P energy: -49.802
bonds (distance) P-C4' energy: -53.275
flat angles C4'-P-C4' energy: -51.075
flat angles P-C4'-P energy: -38.112
tors. eta vs tors. theta energy: -49.174
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: 1, replica: 10
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -1220.068210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.068210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.533898 (E_RNA)
where:
Base-Base interactions energy: -837.235
where: short stacking energy: -368.247
Base-Backbone interact. energy: -0.356
local terms energy: -382.943003
where:
bonds (distance) C4'-P energy: -69.990
bonds (distance) P-C4' energy: -74.198
flat angles C4'-P-C4' energy: -79.768
flat angles P-C4'-P energy: -52.688
tors. eta vs tors. theta energy: -106.299
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: 3
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -1175.913678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.913678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.751433 (E_RNA)
where:
Base-Base interactions energy: -797.992
where: short stacking energy: -357.911
Base-Backbone interact. energy: -1.385
local terms energy: -377.374921
where:
bonds (distance) C4'-P energy: -60.318
bonds (distance) P-C4' energy: -72.012
flat angles C4'-P-C4' energy: -80.288
flat angles P-C4'-P energy: -51.901
tors. eta vs tors. theta energy: -112.856
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -1130.972783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.972783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.892654 (E_RNA)
where:
Base-Base interactions energy: -767.805
where: short stacking energy: -347.621
Base-Backbone interact. energy: -0.408
local terms energy: -363.680088
where:
bonds (distance) C4'-P energy: -61.418
bonds (distance) P-C4' energy: -70.674
flat angles C4'-P-C4' energy: -75.093
flat angles P-C4'-P energy: -59.670
tors. eta vs tors. theta energy: -96.825
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: 4, replica: 6
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -1060.084086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.084086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.390047 (E_RNA)
where:
Base-Base interactions energy: -716.209
where: short stacking energy: -318.701
Base-Backbone interact. energy: -1.060
local terms energy: -343.120675
where:
bonds (distance) C4'-P energy: -64.783
bonds (distance) P-C4' energy: -71.500
flat angles C4'-P-C4' energy: -65.364
flat angles P-C4'-P energy: -49.372
tors. eta vs tors. theta energy: -92.103
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -1084.666347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.666347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.108336 (E_RNA)
where:
Base-Base interactions energy: -750.982
where: short stacking energy: -346.609
Base-Backbone interact. energy: 0.327
local terms energy: -334.453166
where:
bonds (distance) C4'-P energy: -53.471
bonds (distance) P-C4' energy: -54.488
flat angles C4'-P-C4' energy: -81.972
flat angles P-C4'-P energy: -47.580
tors. eta vs tors. theta energy: -96.942
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -1035.382819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.382819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.321652 (E_RNA)
where:
Base-Base interactions energy: -733.664
where: short stacking energy: -304.186
Base-Backbone interact. energy: -0.724
local terms energy: -301.933543
where:
bonds (distance) C4'-P energy: -45.083
bonds (distance) P-C4' energy: -68.719
flat angles C4'-P-C4' energy: -70.089
flat angles P-C4'-P energy: -37.830
tors. eta vs tors. theta energy: -80.212
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -827.009733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.009733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.407354 (E_RNA)
where:
Base-Base interactions energy: -565.537
where: short stacking energy: -234.363
Base-Backbone interact. energy: -1.395
local terms energy: -260.474910
where:
bonds (distance) C4'-P energy: -48.150
bonds (distance) P-C4' energy: -67.955
flat angles C4'-P-C4' energy: -58.241
flat angles P-C4'-P energy: -30.949
tors. eta vs tors. theta energy: -55.181
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -836.049501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.049501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.381888 (E_RNA)
where:
Base-Base interactions energy: -570.167
where: short stacking energy: -252.869
Base-Backbone interact. energy: 2.932
local terms energy: -269.146034
where:
bonds (distance) C4'-P energy: -57.121
bonds (distance) P-C4' energy: -50.813
flat angles C4'-P-C4' energy: -71.946
flat angles P-C4'-P energy: -30.462
tors. eta vs tors. theta energy: -58.804
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -744.238688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.238688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.888761 (E_RNA)
where:
Base-Base interactions energy: -505.160
where: short stacking energy: -221.803
Base-Backbone interact. energy: 0.493
local terms energy: -240.221618
where:
bonds (distance) C4'-P energy: -49.755
bonds (distance) P-C4' energy: -53.691
flat angles C4'-P-C4' energy: -52.663
flat angles P-C4'-P energy: -30.885
tors. eta vs tors. theta energy: -53.228
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: 10, replica: 2
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -731.852142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.852142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.581390 (E_RNA)
where:
Base-Base interactions energy: -481.196
where: short stacking energy: -206.981
Base-Backbone interact. energy: 3.771
local terms energy: -255.156484
where:
bonds (distance) C4'-P energy: -51.541
bonds (distance) P-C4' energy: -52.098
flat angles C4'-P-C4' energy: -65.112
flat angles P-C4'-P energy: -39.308
tors. eta vs tors. theta energy: -47.097
Dist. restrs. and SS energy: 0.729 (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: 3
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -1198.494141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.494141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.920364 (E_RNA)
where:
Base-Base interactions energy: -820.097
where: short stacking energy: -363.979
Base-Backbone interact. energy: -1.055
local terms energy: -377.767677
where:
bonds (distance) C4'-P energy: -68.584
bonds (distance) P-C4' energy: -65.882
flat angles C4'-P-C4' energy: -82.225
flat angles P-C4'-P energy: -50.239
tors. eta vs tors. theta energy: -110.838
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -1193.545160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.545160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.096187 (E_RNA)
where:
Base-Base interactions energy: -825.206
where: short stacking energy: -362.422
Base-Backbone interact. energy: -0.252
local terms energy: -368.638323
where:
bonds (distance) C4'-P energy: -69.009
bonds (distance) P-C4' energy: -68.609
flat angles C4'-P-C4' energy: -81.923
flat angles P-C4'-P energy: -41.870
tors. eta vs tors. theta energy: -107.226
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: 3, replica: 9
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -1149.206687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.206687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.492337 (E_RNA)
where:
Base-Base interactions energy: -799.762
where: short stacking energy: -339.812
Base-Backbone interact. energy: 2.939
local terms energy: -352.670128
where:
bonds (distance) C4'-P energy: -67.200
bonds (distance) P-C4' energy: -61.781
flat angles C4'-P-C4' energy: -79.600
flat angles P-C4'-P energy: -44.428
tors. eta vs tors. theta energy: -99.660
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -1039.309928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.309928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.699944 (E_RNA)
where:
Base-Base interactions energy: -701.834
where: short stacking energy: -311.077
Base-Backbone interact. energy: -0.514
local terms energy: -339.351554
where:
bonds (distance) C4'-P energy: -54.452
bonds (distance) P-C4' energy: -70.961
flat angles C4'-P-C4' energy: -73.624
flat angles P-C4'-P energy: -45.966
tors. eta vs tors. theta energy: -94.348
Dist. restrs. and SS energy: 2.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -1070.876677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.876677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.981370 (E_RNA)
where:
Base-Base interactions energy: -745.340
where: short stacking energy: -322.716
Base-Backbone interact. energy: -1.186
local terms energy: -325.455910
where:
bonds (distance) C4'-P energy: -57.268
bonds (distance) P-C4' energy: -63.221
flat angles C4'-P-C4' energy: -76.048
flat angles P-C4'-P energy: -37.079
tors. eta vs tors. theta energy: -91.839
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: 6, replica: 4
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -993.919225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.919225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.864543 (E_RNA)
where:
Base-Base interactions energy: -691.104
where: short stacking energy: -286.710
Base-Backbone interact. energy: 1.406
local terms energy: -305.166646
where:
bonds (distance) C4'-P energy: -60.188
bonds (distance) P-C4' energy: -72.791
flat angles C4'-P-C4' energy: -61.355
flat angles P-C4'-P energy: -36.420
tors. eta vs tors. theta energy: -74.413
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -862.169311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.169311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.736467 (E_RNA)
where:
Base-Base interactions energy: -571.224
where: short stacking energy: -239.301
Base-Backbone interact. energy: 5.985
local terms energy: -297.497728
where:
bonds (distance) C4'-P energy: -67.856
bonds (distance) P-C4' energy: -50.689
flat angles C4'-P-C4' energy: -66.238
flat angles P-C4'-P energy: -40.347
tors. eta vs tors. theta energy: -72.368
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: 8, replica: 7
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -812.933784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.933784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.269736 (E_RNA)
where:
Base-Base interactions energy: -539.342
where: short stacking energy: -237.322
Base-Backbone interact. energy: -2.436
local terms energy: -272.492008
where:
bonds (distance) C4'-P energy: -56.743
bonds (distance) P-C4' energy: -64.187
flat angles C4'-P-C4' energy: -68.608
flat angles P-C4'-P energy: -33.061
tors. eta vs tors. theta energy: -49.893
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: 9, replica: 8
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -715.488715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.488715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.483979 (E_RNA)
where:
Base-Base interactions energy: -479.605
where: short stacking energy: -201.111
Base-Backbone interact. energy: -0.509
local terms energy: -236.370493
where:
bonds (distance) C4'-P energy: -52.369
bonds (distance) P-C4' energy: -58.123
flat angles C4'-P-C4' energy: -52.825
flat angles P-C4'-P energy: -34.389
tors. eta vs tors. theta energy: -38.664
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: 10, replica: 2
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -734.631400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.631400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.195655 (E_RNA)
where:
Base-Base interactions energy: -487.710
where: short stacking energy: -197.285
Base-Backbone interact. energy: -0.709
local terms energy: -246.776938
where:
bonds (distance) C4'-P energy: -28.780
bonds (distance) P-C4' energy: -50.283
flat angles C4'-P-C4' energy: -75.782
flat angles P-C4'-P energy: -44.546
tors. eta vs tors. theta energy: -47.385
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: 1, replica: 3
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -1190.344673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.344673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.951788 (E_RNA)
where:
Base-Base interactions energy: -807.298
where: short stacking energy: -358.532
Base-Backbone interact. energy: 3.522
local terms energy: -387.176070
where:
bonds (distance) C4'-P energy: -73.822
bonds (distance) P-C4' energy: -69.211
flat angles C4'-P-C4' energy: -79.260
flat angles P-C4'-P energy: -55.912
tors. eta vs tors. theta energy: -108.972
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -1183.686310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.686310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.310800 (E_RNA)
where:
Base-Base interactions energy: -800.385
where: short stacking energy: -350.077
Base-Backbone interact. energy: -0.198
local terms energy: -383.727752
where:
bonds (distance) C4'-P energy: -76.274
bonds (distance) P-C4' energy: -64.242
flat angles C4'-P-C4' energy: -80.405
flat angles P-C4'-P energy: -53.938
tors. eta vs tors. theta energy: -108.868
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: 9
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -1100.385758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.385758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.159391 (E_RNA)
where:
Base-Base interactions energy: -751.704
where: short stacking energy: -348.953
Base-Backbone interact. energy: 2.441
local terms energy: -351.896491
where:
bonds (distance) C4'-P energy: -68.458
bonds (distance) P-C4' energy: -70.837
flat angles C4'-P-C4' energy: -71.665
flat angles P-C4'-P energy: -41.238
tors. eta vs tors. theta energy: -99.698
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: 4, replica: 1
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -1065.633041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.633041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.231369 (E_RNA)
where:
Base-Base interactions energy: -734.158
where: short stacking energy: -327.853
Base-Backbone interact. energy: 2.149
local terms energy: -335.222426
where:
bonds (distance) C4'-P energy: -66.849
bonds (distance) P-C4' energy: -64.678
flat angles C4'-P-C4' energy: -72.808
flat angles P-C4'-P energy: -40.667
tors. eta vs tors. theta energy: -90.220
Dist. restrs. and SS energy: 1.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -1030.479690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.479690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.386774 (E_RNA)
where:
Base-Base interactions energy: -696.705
where: short stacking energy: -299.167
Base-Backbone interact. energy: 2.579
local terms energy: -337.261425
where:
bonds (distance) C4'-P energy: -66.367
bonds (distance) P-C4' energy: -58.643
flat angles C4'-P-C4' energy: -68.030
flat angles P-C4'-P energy: -48.988
tors. eta vs tors. theta energy: -95.234
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: 6, replica: 4
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -1021.361823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.361823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.255945 (E_RNA)
where:
Base-Base interactions energy: -715.125
where: short stacking energy: -298.854
Base-Backbone interact. energy: 4.136
local terms energy: -311.266251
where:
bonds (distance) C4'-P energy: -60.209
bonds (distance) P-C4' energy: -54.628
flat angles C4'-P-C4' energy: -70.562
flat angles P-C4'-P energy: -33.320
tors. eta vs tors. theta energy: -92.548
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: 5
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -834.771419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.771419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.558702 (E_RNA)
where:
Base-Base interactions energy: -566.631
where: short stacking energy: -258.883
Base-Backbone interact. energy: -2.021
local terms energy: -266.907383
where:
bonds (distance) C4'-P energy: -55.205
bonds (distance) P-C4' energy: -54.735
flat angles C4'-P-C4' energy: -50.617
flat angles P-C4'-P energy: -40.068
tors. eta vs tors. theta energy: -66.282
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: 8, replica: 7
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -885.180950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.180950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.750909 (E_RNA)
where:
Base-Base interactions energy: -581.033
where: short stacking energy: -238.045
Base-Backbone interact. energy: -1.275
local terms energy: -303.442598
where:
bonds (distance) C4'-P energy: -61.622
bonds (distance) P-C4' energy: -68.107
flat angles C4'-P-C4' energy: -63.256
flat angles P-C4'-P energy: -41.738
tors. eta vs tors. theta energy: -68.720
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -734.628020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.628020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.331162 (E_RNA)
where:
Base-Base interactions energy: -504.580
where: short stacking energy: -206.173
Base-Backbone interact. energy: 2.410
local terms energy: -234.161395
where:
bonds (distance) C4'-P energy: -47.219
bonds (distance) P-C4' energy: -61.083
flat angles C4'-P-C4' energy: -55.491
flat angles P-C4'-P energy: -35.496
tors. eta vs tors. theta energy: -34.872
Dist. restrs. and SS energy: 1.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -747.252132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.252132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.133354 (E_RNA)
where:
Base-Base interactions energy: -497.049
where: short stacking energy: -209.150
Base-Backbone interact. energy: 1.494
local terms energy: -253.578706
where:
bonds (distance) C4'-P energy: -36.418
bonds (distance) P-C4' energy: -66.691
flat angles C4'-P-C4' energy: -60.293
flat angles P-C4'-P energy: -48.446
tors. eta vs tors. theta energy: -41.730
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: 1, replica: 3
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -1190.988125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.988125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.307778 (E_RNA)
where:
Base-Base interactions energy: -805.176
where: short stacking energy: -375.087
Base-Backbone interact. energy: -0.726
local terms energy: -385.405936
where:
bonds (distance) C4'-P energy: -69.200
bonds (distance) P-C4' energy: -70.155
flat angles C4'-P-C4' energy: -80.314
flat angles P-C4'-P energy: -51.597
tors. eta vs tors. theta energy: -114.141
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -1182.867931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.867931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.536145 (E_RNA)
where:
Base-Base interactions energy: -828.632
where: short stacking energy: -367.737
Base-Backbone interact. energy: -1.728
local terms energy: -353.177044
where:
bonds (distance) C4'-P energy: -69.684
bonds (distance) P-C4' energy: -53.322
flat angles C4'-P-C4' energy: -76.811
flat angles P-C4'-P energy: -44.188
tors. eta vs tors. theta energy: -109.172
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -1109.043960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.043960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.812256 (E_RNA)
where:
Base-Base interactions energy: -754.058
where: short stacking energy: -316.092
Base-Backbone interact. energy: -2.458
local terms energy: -354.296228
where:
bonds (distance) C4'-P energy: -70.494
bonds (distance) P-C4' energy: -78.938
flat angles C4'-P-C4' energy: -71.401
flat angles P-C4'-P energy: -49.795
tors. eta vs tors. theta energy: -83.667
Dist. restrs. and SS energy: 1.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -1082.608878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.608878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.583846 (E_RNA)
where:
Base-Base interactions energy: -730.622
where: short stacking energy: -312.139
Base-Backbone interact. energy: -0.396
local terms energy: -353.565440
where:
bonds (distance) C4'-P energy: -66.818
bonds (distance) P-C4' energy: -78.488
flat angles C4'-P-C4' energy: -66.925
flat angles P-C4'-P energy: -49.281
tors. eta vs tors. theta energy: -92.053
Dist. restrs. and SS energy: 1.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -1042.733945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.733945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.702257 (E_RNA)
where:
Base-Base interactions energy: -706.170
where: short stacking energy: -323.364
Base-Backbone interact. energy: 0.148
local terms energy: -343.680576
where:
bonds (distance) C4'-P energy: -66.319
bonds (distance) P-C4' energy: -61.972
flat angles C4'-P-C4' energy: -69.962
flat angles P-C4'-P energy: -55.201
tors. eta vs tors. theta energy: -90.227
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: 6, replica: 6
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -1000.661750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.661750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.964543 (E_RNA)
where:
Base-Base interactions energy: -690.043
where: short stacking energy: -304.486
Base-Backbone interact. energy: -1.320
local terms energy: -309.601143
where:
bonds (distance) C4'-P energy: -53.132
bonds (distance) P-C4' energy: -56.813
flat angles C4'-P-C4' energy: -68.695
flat angles P-C4'-P energy: -45.115
tors. eta vs tors. theta energy: -85.845
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -852.517065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.517065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.141378 (E_RNA)
where:
Base-Base interactions energy: -564.649
where: short stacking energy: -260.033
Base-Backbone interact. energy: 0.542
local terms energy: -290.034467
where:
bonds (distance) C4'-P energy: -55.173
bonds (distance) P-C4' energy: -66.390
flat angles C4'-P-C4' energy: -61.853
flat angles P-C4'-P energy: -37.102
tors. eta vs tors. theta energy: -69.516
Dist. restrs. and SS energy: 1.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -793.839176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.839176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.383095 (E_RNA)
where:
Base-Base interactions energy: -526.732
where: short stacking energy: -220.757
Base-Backbone interact. energy: -0.716
local terms energy: -266.935217
where:
bonds (distance) C4'-P energy: -56.240
bonds (distance) P-C4' energy: -60.994
flat angles C4'-P-C4' energy: -60.790
flat angles P-C4'-P energy: -39.767
tors. eta vs tors. theta energy: -49.143
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: 9, replica: 2
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -779.290997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.290997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.976345 (E_RNA)
where:
Base-Base interactions energy: -530.787
where: short stacking energy: -231.675
Base-Backbone interact. energy: -2.233
local terms energy: -246.955929
where:
bonds (distance) C4'-P energy: -60.070
bonds (distance) P-C4' energy: -50.557
flat angles C4'-P-C4' energy: -57.983
flat angles P-C4'-P energy: -24.531
tors. eta vs tors. theta energy: -53.814
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -741.816093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.816093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.096548 (E_RNA)
where:
Base-Base interactions energy: -491.797
where: short stacking energy: -206.605
Base-Backbone interact. energy: -1.953
local terms energy: -249.346834
where:
bonds (distance) C4'-P energy: -49.042
bonds (distance) P-C4' energy: -59.665
flat angles C4'-P-C4' energy: -60.056
flat angles P-C4'-P energy: -30.298
tors. eta vs tors. theta energy: -50.286
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: 1, replica: 3
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -1217.238749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.238749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.108129 (E_RNA)
where:
Base-Base interactions energy: -812.365
where: short stacking energy: -368.865
Base-Backbone interact. energy: -0.833
local terms energy: -404.910277
where:
bonds (distance) C4'-P energy: -73.340
bonds (distance) P-C4' energy: -80.013
flat angles C4'-P-C4' energy: -84.601
flat angles P-C4'-P energy: -50.642
tors. eta vs tors. theta energy: -116.313
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -1178.995579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.995579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.756951 (E_RNA)
where:
Base-Base interactions energy: -803.481
where: short stacking energy: -353.673
Base-Backbone interact. energy: -0.928
local terms energy: -375.348783
where:
bonds (distance) C4'-P energy: -68.967
bonds (distance) P-C4' energy: -74.054
flat angles C4'-P-C4' energy: -80.617
flat angles P-C4'-P energy: -52.635
tors. eta vs tors. theta energy: -99.076
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -1067.788989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.788989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.114356 (E_RNA)
where:
Base-Base interactions energy: -745.098
where: short stacking energy: -322.876
Base-Backbone interact. energy: -1.476
local terms energy: -321.540008
where:
bonds (distance) C4'-P energy: -62.588
bonds (distance) P-C4' energy: -58.779
flat angles C4'-P-C4' energy: -67.173
flat angles P-C4'-P energy: -50.152
tors. eta vs tors. theta energy: -82.848
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -1096.584866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.584866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.099092 (E_RNA)
where:
Base-Base interactions energy: -745.110
where: short stacking energy: -335.467
Base-Backbone interact. energy: -0.907
local terms energy: -351.082461
where:
bonds (distance) C4'-P energy: -67.641
bonds (distance) P-C4' energy: -69.055
flat angles C4'-P-C4' energy: -70.048
flat angles P-C4'-P energy: -40.149
tors. eta vs tors. theta energy: -104.190
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: 5, replica: 4
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -1056.897445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.897445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.969339 (E_RNA)
where:
Base-Base interactions energy: -714.687
where: short stacking energy: -308.796
Base-Backbone interact. energy: -1.295
local terms energy: -342.987412
where:
bonds (distance) C4'-P energy: -67.732
bonds (distance) P-C4' energy: -60.979
flat angles C4'-P-C4' energy: -72.277
flat angles P-C4'-P energy: -50.717
tors. eta vs tors. theta energy: -91.282
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: 6, replica: 6
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -1022.547963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.547963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.453981 (E_RNA)
where:
Base-Base interactions energy: -699.868
where: short stacking energy: -318.866
Base-Backbone interact. energy: 0.063
local terms energy: -323.649079
where:
bonds (distance) C4'-P energy: -59.556
bonds (distance) P-C4' energy: -61.924
flat angles C4'-P-C4' energy: -68.091
flat angles P-C4'-P energy: -46.662
tors. eta vs tors. theta energy: -87.415
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: 7, replica: 7
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -856.709283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.709283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.372228 (E_RNA)
where:
Base-Base interactions energy: -560.796
where: short stacking energy: -248.647
Base-Backbone interact. energy: 0.060
local terms energy: -296.636171
where:
bonds (distance) C4'-P energy: -59.273
bonds (distance) P-C4' energy: -61.835
flat angles C4'-P-C4' energy: -75.633
flat angles P-C4'-P energy: -41.179
tors. eta vs tors. theta energy: -58.715
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -794.089506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.089506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.055300 (E_RNA)
where:
Base-Base interactions energy: -530.965
where: short stacking energy: -235.799
Base-Backbone interact. energy: -0.669
local terms energy: -263.421258
where:
bonds (distance) C4'-P energy: -58.444
bonds (distance) P-C4' energy: -44.938
flat angles C4'-P-C4' energy: -56.945
flat angles P-C4'-P energy: -41.986
tors. eta vs tors. theta energy: -61.108
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -781.177532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.177532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.683569 (E_RNA)
where:
Base-Base interactions energy: -526.635
where: short stacking energy: -206.577
Base-Backbone interact. energy: -1.971
local terms energy: -254.078066
where:
bonds (distance) C4'-P energy: -47.770
bonds (distance) P-C4' energy: -55.728
flat angles C4'-P-C4' energy: -56.881
flat angles P-C4'-P energy: -43.535
tors. eta vs tors. theta energy: -50.163
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -726.525748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.525748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.279313 (E_RNA)
where:
Base-Base interactions energy: -501.272
where: short stacking energy: -213.984
Base-Backbone interact. energy: -0.977
local terms energy: -226.030894
where:
bonds (distance) C4'-P energy: -45.004
bonds (distance) P-C4' energy: -50.544
flat angles C4'-P-C4' energy: -50.495
flat angles P-C4'-P energy: -38.693
tors. eta vs tors. theta energy: -41.295
Dist. restrs. and SS energy: 1.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -1182.523262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.523262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.031820 (E_RNA)
where:
Base-Base interactions energy: -788.808
where: short stacking energy: -366.626
Base-Backbone interact. energy: -1.159
local terms energy: -393.064380
where:
bonds (distance) C4'-P energy: -70.993
bonds (distance) P-C4' energy: -74.455
flat angles C4'-P-C4' energy: -81.362
flat angles P-C4'-P energy: -55.131
tors. eta vs tors. theta energy: -111.124
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: 2, replica: 10
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -1164.289636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.289636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.502541 (E_RNA)
where:
Base-Base interactions energy: -808.302
where: short stacking energy: -358.159
Base-Backbone interact. energy: -0.005
local terms energy: -356.196264
where:
bonds (distance) C4'-P energy: -69.594
bonds (distance) P-C4' energy: -56.757
flat angles C4'-P-C4' energy: -73.132
flat angles P-C4'-P energy: -51.672
tors. eta vs tors. theta energy: -105.041
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -1107.415783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.415783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.798767 (E_RNA)
where:
Base-Base interactions energy: -749.142
where: short stacking energy: -347.607
Base-Backbone interact. energy: -0.427
local terms energy: -359.230018
where:
bonds (distance) C4'-P energy: -67.351
bonds (distance) P-C4' energy: -69.969
flat angles C4'-P-C4' energy: -77.177
flat angles P-C4'-P energy: -47.015
tors. eta vs tors. theta energy: -97.718
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: 4, replica: 1
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -1045.015317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.015317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.322946 (E_RNA)
where:
Base-Base interactions energy: -718.795
where: short stacking energy: -302.106
Base-Backbone interact. energy: 4.524
local terms energy: -331.052545
where:
bonds (distance) C4'-P energy: -64.959
bonds (distance) P-C4' energy: -68.997
flat angles C4'-P-C4' energy: -66.557
flat angles P-C4'-P energy: -49.178
tors. eta vs tors. theta energy: -81.361
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -1071.037353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.037353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.261082 (E_RNA)
where:
Base-Base interactions energy: -723.551
where: short stacking energy: -317.811
Base-Backbone interact. energy: -0.903
local terms energy: -346.806429
where:
bonds (distance) C4'-P energy: -59.508
bonds (distance) P-C4' energy: -70.549
flat angles C4'-P-C4' energy: -72.536
flat angles P-C4'-P energy: -52.283
tors. eta vs tors. theta energy: -91.931
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -1013.933127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.933127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.014894 (E_RNA)
where:
Base-Base interactions energy: -697.623
where: short stacking energy: -283.956
Base-Backbone interact. energy: -1.508
local terms energy: -316.883981
where:
bonds (distance) C4'-P energy: -54.854
bonds (distance) P-C4' energy: -66.954
flat angles C4'-P-C4' energy: -74.630
flat angles P-C4'-P energy: -35.121
tors. eta vs tors. theta energy: -85.324
Dist. restrs. and SS energy: 2.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -900.134804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.134804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.768030 (E_RNA)
where:
Base-Base interactions energy: -598.634
where: short stacking energy: -260.487
Base-Backbone interact. energy: 1.557
local terms energy: -303.691246
where:
bonds (distance) C4'-P energy: -64.857
bonds (distance) P-C4' energy: -65.440
flat angles C4'-P-C4' energy: -67.951
flat angles P-C4'-P energy: -36.731
tors. eta vs tors. theta energy: -68.712
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -780.791523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.791523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.141160 (E_RNA)
where:
Base-Base interactions energy: -530.286
where: short stacking energy: -223.811
Base-Backbone interact. energy: -0.651
local terms energy: -250.203999
where:
bonds (distance) C4'-P energy: -53.234
bonds (distance) P-C4' energy: -73.024
flat angles C4'-P-C4' energy: -54.296
flat angles P-C4'-P energy: -27.860
tors. eta vs tors. theta energy: -41.790
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -768.815568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.815568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.735755 (E_RNA)
where:
Base-Base interactions energy: -521.814
where: short stacking energy: -235.664
Base-Backbone interact. energy: 5.132
local terms energy: -253.054239
where:
bonds (distance) C4'-P energy: -52.654
bonds (distance) P-C4' energy: -57.384
flat angles C4'-P-C4' energy: -59.649
flat angles P-C4'-P energy: -43.946
tors. eta vs tors. theta energy: -39.421
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: 10, replica: 2
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -737.506197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.506197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.558168 (E_RNA)
where:
Base-Base interactions energy: -498.367
where: short stacking energy: -209.128
Base-Backbone interact. energy: 2.195
local terms energy: -243.386306
where:
bonds (distance) C4'-P energy: -63.148
bonds (distance) P-C4' energy: -46.591
flat angles C4'-P-C4' energy: -62.131
flat angles P-C4'-P energy: -32.535
tors. eta vs tors. theta energy: -38.982
Dist. restrs. and SS energy: 2.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -1193.466496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.466496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.881129 (E_RNA)
where:
Base-Base interactions energy: -795.763
where: short stacking energy: -389.115
Base-Backbone interact. energy: -0.360
local terms energy: -397.757901
where:
bonds (distance) C4'-P energy: -72.355
bonds (distance) P-C4' energy: -71.108
flat angles C4'-P-C4' energy: -75.761
flat angles P-C4'-P energy: -60.482
tors. eta vs tors. theta energy: -118.052
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: 2, replica: 10
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -1158.163589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.163589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.345170 (E_RNA)
where:
Base-Base interactions energy: -790.808
where: short stacking energy: -346.702
Base-Backbone interact. energy: -1.196
local terms energy: -366.341645
where:
bonds (distance) C4'-P energy: -61.398
bonds (distance) P-C4' energy: -70.473
flat angles C4'-P-C4' energy: -75.644
flat angles P-C4'-P energy: -50.941
tors. eta vs tors. theta energy: -107.885
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -1114.261977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.261977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.858673 (E_RNA)
where:
Base-Base interactions energy: -755.531
where: short stacking energy: -364.372
Base-Backbone interact. energy: -0.988
local terms energy: -358.339974
where:
bonds (distance) C4'-P energy: -69.687
bonds (distance) P-C4' energy: -71.699
flat angles C4'-P-C4' energy: -75.078
flat angles P-C4'-P energy: -36.714
tors. eta vs tors. theta energy: -105.161
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -1058.782148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.782148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.234950 (E_RNA)
where:
Base-Base interactions energy: -719.731
where: short stacking energy: -304.505
Base-Backbone interact. energy: -2.503
local terms energy: -338.001108
where:
bonds (distance) C4'-P energy: -71.062
bonds (distance) P-C4' energy: -63.218
flat angles C4'-P-C4' energy: -78.446
flat angles P-C4'-P energy: -46.039
tors. eta vs tors. theta energy: -79.237
Dist. restrs. and SS energy: 1.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -1050.425889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.425889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.863588 (E_RNA)
where:
Base-Base interactions energy: -718.730
where: short stacking energy: -302.501
Base-Backbone interact. energy: -0.301
local terms energy: -331.832352
where:
bonds (distance) C4'-P energy: -67.773
bonds (distance) P-C4' energy: -64.344
flat angles C4'-P-C4' energy: -70.706
flat angles P-C4'-P energy: -41.890
tors. eta vs tors. theta energy: -87.119
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -1007.886686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.886686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.687023 (E_RNA)
where:
Base-Base interactions energy: -679.162
where: short stacking energy: -280.709
Base-Backbone interact. energy: -0.891
local terms energy: -328.633515
where:
bonds (distance) C4'-P energy: -66.302
bonds (distance) P-C4' energy: -62.107
flat angles C4'-P-C4' energy: -70.894
flat angles P-C4'-P energy: -50.841
tors. eta vs tors. theta energy: -78.490
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: 7, replica: 7
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -892.417085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.417085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.132199 (E_RNA)
where:
Base-Base interactions energy: -616.030
where: short stacking energy: -271.021
Base-Backbone interact. energy: 0.131
local terms energy: -277.233098
where:
bonds (distance) C4'-P energy: -45.651
bonds (distance) P-C4' energy: -49.145
flat angles C4'-P-C4' energy: -62.280
flat angles P-C4'-P energy: -39.768
tors. eta vs tors. theta energy: -80.389
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: 8, replica: 5
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -775.847845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.847845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.915008 (E_RNA)
where:
Base-Base interactions energy: -515.797
where: short stacking energy: -201.071
Base-Backbone interact. energy: -1.669
local terms energy: -260.449507
where:
bonds (distance) C4'-P energy: -74.557
bonds (distance) P-C4' energy: -55.808
flat angles C4'-P-C4' energy: -53.552
flat angles P-C4'-P energy: -40.196
tors. eta vs tors. theta energy: -36.335
Dist. restrs. and SS energy: 2.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -788.293048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.293048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.794851 (E_RNA)
where:
Base-Base interactions energy: -537.644
where: short stacking energy: -227.515
Base-Backbone interact. energy: 3.149
local terms energy: -254.299823
where:
bonds (distance) C4'-P energy: -55.597
bonds (distance) P-C4' energy: -53.169
flat angles C4'-P-C4' energy: -53.616
flat angles P-C4'-P energy: -37.846
tors. eta vs tors. theta energy: -54.072
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -713.033917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.033917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.917571 (E_RNA)
where:
Base-Base interactions energy: -466.827
where: short stacking energy: -189.228
Base-Backbone interact. energy: -0.284
local terms energy: -246.806917
where:
bonds (distance) C4'-P energy: -60.207
bonds (distance) P-C4' energy: -63.514
flat angles C4'-P-C4' energy: -42.773
flat angles P-C4'-P energy: -34.345
tors. eta vs tors. theta energy: -45.969
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: 1, replica: 3
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -1222.201668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.201668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.505504 (E_RNA)
where:
Base-Base interactions energy: -822.442
where: short stacking energy: -371.065
Base-Backbone interact. energy: -1.508
local terms energy: -398.555060
where:
bonds (distance) C4'-P energy: -69.759
bonds (distance) P-C4' energy: -66.134
flat angles C4'-P-C4' energy: -83.045
flat angles P-C4'-P energy: -61.819
tors. eta vs tors. theta energy: -117.797
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -1138.293761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.293761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.095317 (E_RNA)
where:
Base-Base interactions energy: -771.642
where: short stacking energy: -351.753
Base-Backbone interact. energy: -0.544
local terms energy: -366.910031
where:
bonds (distance) C4'-P energy: -72.461
bonds (distance) P-C4' energy: -71.622
flat angles C4'-P-C4' energy: -71.738
flat angles P-C4'-P energy: -47.269
tors. eta vs tors. theta energy: -103.819
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: 3, replica: 9
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -1113.325651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.325651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.534418 (E_RNA)
where:
Base-Base interactions energy: -752.239
where: short stacking energy: -342.241
Base-Backbone interact. energy: -0.400
local terms energy: -360.895434
where:
bonds (distance) C4'-P energy: -72.012
bonds (distance) P-C4' energy: -69.149
flat angles C4'-P-C4' energy: -75.263
flat angles P-C4'-P energy: -35.422
tors. eta vs tors. theta energy: -109.049
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -1051.834231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.834231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.930108 (E_RNA)
where:
Base-Base interactions energy: -719.256
where: short stacking energy: -314.055
Base-Backbone interact. energy: 0.632
local terms energy: -334.306432
where:
bonds (distance) C4'-P energy: -62.987
bonds (distance) P-C4' energy: -77.086
flat angles C4'-P-C4' energy: -65.741
flat angles P-C4'-P energy: -45.410
tors. eta vs tors. theta energy: -83.083
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: 5, replica: 4
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -1016.054071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.054071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.963514 (E_RNA)
where:
Base-Base interactions energy: -701.253
where: short stacking energy: -289.583
Base-Backbone interact. energy: -0.922
local terms energy: -314.787775
where:
bonds (distance) C4'-P energy: -49.874
bonds (distance) P-C4' energy: -71.130
flat angles C4'-P-C4' energy: -66.913
flat angles P-C4'-P energy: -38.047
tors. eta vs tors. theta energy: -88.824
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: 54
Temperature: 1.150000
Total energy: -1018.619274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.619274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.647883 (E_RNA)
where:
Base-Base interactions energy: -688.553
where: short stacking energy: -296.770
Base-Backbone interact. energy: 2.826
local terms energy: -333.921424
where:
bonds (distance) C4'-P energy: -62.121
bonds (distance) P-C4' energy: -63.425
flat angles C4'-P-C4' energy: -68.585
flat angles P-C4'-P energy: -46.510
tors. eta vs tors. theta energy: -93.281
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: 7, replica: 7
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -891.970516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.970516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.517365 (E_RNA)
where:
Base-Base interactions energy: -622.728
where: short stacking energy: -271.309
Base-Backbone interact. energy: -2.247
local terms energy: -267.542448
where:
bonds (distance) C4'-P energy: -52.614
bonds (distance) P-C4' energy: -48.449
flat angles C4'-P-C4' energy: -64.844
flat angles P-C4'-P energy: -39.377
tors. eta vs tors. theta energy: -62.259
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: 8, replica: 5
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -800.546280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.546280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.776670 (E_RNA)
where:
Base-Base interactions energy: -547.132
where: short stacking energy: -234.340
Base-Backbone interact. energy: -0.168
local terms energy: -254.476386
where:
bonds (distance) C4'-P energy: -52.608
bonds (distance) P-C4' energy: -46.564
flat angles C4'-P-C4' energy: -65.673
flat angles P-C4'-P energy: -45.165
tors. eta vs tors. theta energy: -44.466
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: 9, replica: 8
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -762.318781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.318781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.834070 (E_RNA)
where:
Base-Base interactions energy: -511.397
where: short stacking energy: -213.847
Base-Backbone interact. energy: -0.220
local terms energy: -251.217176
where:
bonds (distance) C4'-P energy: -53.531
bonds (distance) P-C4' energy: -50.198
flat angles C4'-P-C4' energy: -62.984
flat angles P-C4'-P energy: -45.351
tors. eta vs tors. theta energy: -39.153
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -723.572096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.572096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.576558 (E_RNA)
where:
Base-Base interactions energy: -494.909
where: short stacking energy: -206.222
Base-Backbone interact. energy: 2.979
local terms energy: -232.646647
where:
bonds (distance) C4'-P energy: -38.717
bonds (distance) P-C4' energy: -57.816
flat angles C4'-P-C4' energy: -61.127
flat angles P-C4'-P energy: -31.958
tors. eta vs tors. theta energy: -43.030
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: 1, replica: 3
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -1201.364023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.364023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.997803 (E_RNA)
where:
Base-Base interactions energy: -797.046
where: short stacking energy: -372.992
Base-Backbone interact. energy: 0.532
local terms energy: -405.483838
where:
bonds (distance) C4'-P energy: -75.595
bonds (distance) P-C4' energy: -68.975
flat angles C4'-P-C4' energy: -83.461
flat angles P-C4'-P energy: -61.366
tors. eta vs tors. theta energy: -116.087
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: 10
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -1133.712020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.712020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.182404 (E_RNA)
where:
Base-Base interactions energy: -776.349
where: short stacking energy: -328.986
Base-Backbone interact. energy: 1.097
local terms energy: -358.930162
where:
bonds (distance) C4'-P energy: -67.630
bonds (distance) P-C4' energy: -71.553
flat angles C4'-P-C4' energy: -73.101
flat angles P-C4'-P energy: -51.601
tors. eta vs tors. theta energy: -95.046
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: 3, replica: 9
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -1116.435521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.435521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.384266 (E_RNA)
where:
Base-Base interactions energy: -754.435
where: short stacking energy: -354.736
Base-Backbone interact. energy: -1.098
local terms energy: -361.851083
where:
bonds (distance) C4'-P energy: -59.221
bonds (distance) P-C4' energy: -70.662
flat angles C4'-P-C4' energy: -75.431
flat angles P-C4'-P energy: -52.739
tors. eta vs tors. theta energy: -103.798
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: 4, replica: 4
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -1065.457623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.457623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.113936 (E_RNA)
where:
Base-Base interactions energy: -734.548
where: short stacking energy: -329.758
Base-Backbone interact. energy: -0.852
local terms energy: -330.713633
where:
bonds (distance) C4'-P energy: -65.503
bonds (distance) P-C4' energy: -69.682
flat angles C4'-P-C4' energy: -62.202
flat angles P-C4'-P energy: -36.045
tors. eta vs tors. theta energy: -97.281
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: 5, replica: 1
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -990.946107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.946107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.786412 (E_RNA)
where:
Base-Base interactions energy: -688.748
where: short stacking energy: -288.358
Base-Backbone interact. energy: -1.920
local terms energy: -301.118284
where:
bonds (distance) C4'-P energy: -57.598
bonds (distance) P-C4' energy: -63.142
flat angles C4'-P-C4' energy: -74.377
flat angles P-C4'-P energy: -34.110
tors. eta vs tors. theta energy: -71.891
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: 6, replica: 6
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -1057.741751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.741751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.356411 (E_RNA)
where:
Base-Base interactions energy: -736.799
where: short stacking energy: -328.997
Base-Backbone interact. energy: -0.425
local terms energy: -321.132250
where:
bonds (distance) C4'-P energy: -51.216
bonds (distance) P-C4' energy: -53.265
flat angles C4'-P-C4' energy: -72.329
flat angles P-C4'-P energy: -49.287
tors. eta vs tors. theta energy: -95.035
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: 7
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -891.672400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.672400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.341354 (E_RNA)
where:
Base-Base interactions energy: -611.772
where: short stacking energy: -273.739
Base-Backbone interact. energy: -0.147
local terms energy: -280.421878
where:
bonds (distance) C4'-P energy: -54.113
bonds (distance) P-C4' energy: -47.782
flat angles C4'-P-C4' energy: -74.380
flat angles P-C4'-P energy: -38.151
tors. eta vs tors. theta energy: -65.996
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -808.158141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.158141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.259483 (E_RNA)
where:
Base-Base interactions energy: -532.079
where: short stacking energy: -238.322
Base-Backbone interact. energy: 1.802
local terms energy: -279.982713
where:
bonds (distance) C4'-P energy: -66.231
bonds (distance) P-C4' energy: -56.831
flat angles C4'-P-C4' energy: -57.890
flat angles P-C4'-P energy: -43.732
tors. eta vs tors. theta energy: -55.299
Dist. restrs. and SS energy: 2.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -718.144345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.144345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.168813 (E_RNA)
where:
Base-Base interactions energy: -479.838
where: short stacking energy: -208.425
Base-Backbone interact. energy: -0.556
local terms energy: -238.775188
where:
bonds (distance) C4'-P energy: -48.019
bonds (distance) P-C4' energy: -57.328
flat angles C4'-P-C4' energy: -56.666
flat angles P-C4'-P energy: -29.886
tors. eta vs tors. theta energy: -46.877
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: 10, replica: 2
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -717.752662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.752662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.545394 (E_RNA)
where:
Base-Base interactions energy: -474.318
where: short stacking energy: -202.140
Base-Backbone interact. energy: -1.238
local terms energy: -242.988599
where:
bonds (distance) C4'-P energy: -54.200
bonds (distance) P-C4' energy: -53.210
flat angles C4'-P-C4' energy: -58.570
flat angles P-C4'-P energy: -34.730
tors. eta vs tors. theta energy: -42.278
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -1206.547331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.547331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.182901 (E_RNA)
where:
Base-Base interactions energy: -822.660
where: short stacking energy: -370.651
Base-Backbone interact. energy: -0.323
local terms energy: -384.200363
where:
bonds (distance) C4'-P energy: -69.939
bonds (distance) P-C4' energy: -78.941
flat angles C4'-P-C4' energy: -75.867
flat angles P-C4'-P energy: -48.060
tors. eta vs tors. theta energy: -111.394
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: 2, replica: 10
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -1165.888120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.888120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.235892 (E_RNA)
where:
Base-Base interactions energy: -795.837
where: short stacking energy: -362.024
Base-Backbone interact. energy: -0.877
local terms energy: -369.522452
where:
bonds (distance) C4'-P energy: -72.240
bonds (distance) P-C4' energy: -72.634
flat angles C4'-P-C4' energy: -74.345
flat angles P-C4'-P energy: -42.935
tors. eta vs tors. theta energy: -107.368
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -1098.743673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.743673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.161674 (E_RNA)
where:
Base-Base interactions energy: -771.250
where: short stacking energy: -342.683
Base-Backbone interact. energy: -0.633
local terms energy: -327.278131
where:
bonds (distance) C4'-P energy: -66.842
bonds (distance) P-C4' energy: -60.004
flat angles C4'-P-C4' energy: -66.504
flat angles P-C4'-P energy: -44.540
tors. eta vs tors. theta energy: -89.388
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -1073.108473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.108473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.794371 (E_RNA)
where:
Base-Base interactions energy: -731.272
where: short stacking energy: -332.411
Base-Backbone interact. energy: -1.273
local terms energy: -341.248948
where:
bonds (distance) C4'-P energy: -57.132
bonds (distance) P-C4' energy: -63.797
flat angles C4'-P-C4' energy: -76.207
flat angles P-C4'-P energy: -49.213
tors. eta vs tors. theta energy: -94.900
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: 5, replica: 6
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -1033.974890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.974890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.727247 (E_RNA)
where:
Base-Base interactions energy: -699.235
where: short stacking energy: -324.433
Base-Backbone interact. energy: -0.390
local terms energy: -335.102205
where:
bonds (distance) C4'-P energy: -65.738
bonds (distance) P-C4' energy: -63.294
flat angles C4'-P-C4' energy: -66.778
flat angles P-C4'-P energy: -41.833
tors. eta vs tors. theta energy: -97.459
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -968.073884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.073884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.390852 (E_RNA)
where:
Base-Base interactions energy: -664.210
where: short stacking energy: -277.330
Base-Backbone interact. energy: -1.557
local terms energy: -303.624549
where:
bonds (distance) C4'-P energy: -60.643
bonds (distance) P-C4' energy: -62.334
flat angles C4'-P-C4' energy: -66.981
flat angles P-C4'-P energy: -38.587
tors. eta vs tors. theta energy: -75.080
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: 7
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -968.727628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.727628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.451743 (E_RNA)
where:
Base-Base interactions energy: -662.382
where: short stacking energy: -295.400
Base-Backbone interact. energy: -0.767
local terms energy: -306.303179
where:
bonds (distance) C4'-P energy: -60.027
bonds (distance) P-C4' energy: -59.107
flat angles C4'-P-C4' energy: -66.392
flat angles P-C4'-P energy: -36.108
tors. eta vs tors. theta energy: -84.669
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -802.542841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.542841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.802176 (E_RNA)
where:
Base-Base interactions energy: -543.134
where: short stacking energy: -245.013
Base-Backbone interact. energy: -0.729
local terms energy: -259.939537
where:
bonds (distance) C4'-P energy: -48.725
bonds (distance) P-C4' energy: -50.510
flat angles C4'-P-C4' energy: -62.473
flat angles P-C4'-P energy: -40.715
tors. eta vs tors. theta energy: -57.517
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: 9, replica: 2
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -794.076967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.076967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.024239 (E_RNA)
where:
Base-Base interactions energy: -525.997
where: short stacking energy: -230.510
Base-Backbone interact. energy: -0.344
local terms energy: -268.682634
where:
bonds (distance) C4'-P energy: -57.706
bonds (distance) P-C4' energy: -48.399
flat angles C4'-P-C4' energy: -61.049
flat angles P-C4'-P energy: -42.872
tors. eta vs tors. theta energy: -58.656
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -718.807086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.807086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.871293 (E_RNA)
where:
Base-Base interactions energy: -452.706
where: short stacking energy: -194.293
Base-Backbone interact. energy: -0.594
local terms energy: -266.570798
where:
bonds (distance) C4'-P energy: -60.713
bonds (distance) P-C4' energy: -74.069
flat angles C4'-P-C4' energy: -48.164
flat angles P-C4'-P energy: -43.048
tors. eta vs tors. theta energy: -40.576
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -1210.556380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.556380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.993182 (E_RNA)
where:
Base-Base interactions energy: -810.922
where: short stacking energy: -368.182
Base-Backbone interact. energy: -0.510
local terms energy: -399.561276
where:
bonds (distance) C4'-P energy: -72.970
bonds (distance) P-C4' energy: -73.048
flat angles C4'-P-C4' energy: -78.806
flat angles P-C4'-P energy: -63.097
tors. eta vs tors. theta energy: -111.641
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -1171.815461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.815461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.221458 (E_RNA)
where:
Base-Base interactions energy: -788.262
where: short stacking energy: -365.664
Base-Backbone interact. energy: -2.034
local terms energy: -382.925345
where:
bonds (distance) C4'-P energy: -66.605
bonds (distance) P-C4' energy: -65.833
flat angles C4'-P-C4' energy: -78.674
flat angles P-C4'-P energy: -60.061
tors. eta vs tors. theta energy: -111.752
Dist. restrs. and SS energy: 1.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -1121.232427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.232427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.645542 (E_RNA)
where:
Base-Base interactions energy: -790.200
where: short stacking energy: -348.961
Base-Backbone interact. energy: -1.423
local terms energy: -330.022631
where:
bonds (distance) C4'-P energy: -50.975
bonds (distance) P-C4' energy: -66.744
flat angles C4'-P-C4' energy: -73.316
flat angles P-C4'-P energy: -46.677
tors. eta vs tors. theta energy: -92.311
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -1090.778383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.778383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.812244 (E_RNA)
where:
Base-Base interactions energy: -745.778
where: short stacking energy: -329.077
Base-Backbone interact. energy: 0.384
local terms energy: -346.418121
where:
bonds (distance) C4'-P energy: -61.443
bonds (distance) P-C4' energy: -62.553
flat angles C4'-P-C4' energy: -77.927
flat angles P-C4'-P energy: -50.657
tors. eta vs tors. theta energy: -93.837
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -1055.785213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.785213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.389606 (E_RNA)
where:
Base-Base interactions energy: -719.216
where: short stacking energy: -336.847
Base-Backbone interact. energy: -1.296
local terms energy: -335.877585
where:
bonds (distance) C4'-P energy: -54.176
bonds (distance) P-C4' energy: -70.395
flat angles C4'-P-C4' energy: -75.346
flat angles P-C4'-P energy: -45.293
tors. eta vs tors. theta energy: -90.668
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: 7
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -973.776683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.776683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.152946 (E_RNA)
where:
Base-Base interactions energy: -649.236
where: short stacking energy: -263.818
Base-Backbone interact. energy: -0.764
local terms energy: -324.152661
where:
bonds (distance) C4'-P energy: -59.735
bonds (distance) P-C4' energy: -73.682
flat angles C4'-P-C4' energy: -69.000
flat angles P-C4'-P energy: -49.545
tors. eta vs tors. theta energy: -72.190
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: 7, replica: 1
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -923.536217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.536217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.820319 (E_RNA)
where:
Base-Base interactions energy: -620.703
where: short stacking energy: -272.621
Base-Backbone interact. energy: -0.365
local terms energy: -302.752620
where:
bonds (distance) C4'-P energy: -60.368
bonds (distance) P-C4' energy: -50.713
flat angles C4'-P-C4' energy: -73.613
flat angles P-C4'-P energy: -44.690
tors. eta vs tors. theta energy: -73.369
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -836.717553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.717553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.139899 (E_RNA)
where:
Base-Base interactions energy: -555.119
where: short stacking energy: -246.811
Base-Backbone interact. energy: -0.811
local terms energy: -281.210698
where:
bonds (distance) C4'-P energy: -55.068
bonds (distance) P-C4' energy: -70.493
flat angles C4'-P-C4' energy: -59.702
flat angles P-C4'-P energy: -34.414
tors. eta vs tors. theta energy: -61.533
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -787.752765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.752765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.993274 (E_RNA)
where:
Base-Base interactions energy: -526.995
where: short stacking energy: -228.695
Base-Backbone interact. energy: 1.428
local terms energy: -263.425939
where:
bonds (distance) C4'-P energy: -48.441
bonds (distance) P-C4' energy: -59.135
flat angles C4'-P-C4' energy: -58.222
flat angles P-C4'-P energy: -40.989
tors. eta vs tors. theta energy: -56.639
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -714.174283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.174283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.193281 (E_RNA)
where:
Base-Base interactions energy: -484.827
where: short stacking energy: -192.252
Base-Backbone interact. energy: -0.890
local terms energy: -230.476331
where:
bonds (distance) C4'-P energy: -49.031
bonds (distance) P-C4' energy: -53.521
flat angles C4'-P-C4' energy: -53.137
flat angles P-C4'-P energy: -35.952
tors. eta vs tors. theta energy: -38.835
Dist. restrs. and SS energy: 2.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -1220.265044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.265044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.785558 (E_RNA)
where:
Base-Base interactions energy: -828.488
where: short stacking energy: -369.615
Base-Backbone interact. energy: -0.613
local terms energy: -391.685108
where:
bonds (distance) C4'-P energy: -65.973
bonds (distance) P-C4' energy: -68.850
flat angles C4'-P-C4' energy: -86.112
flat angles P-C4'-P energy: -57.868
tors. eta vs tors. theta energy: -112.882
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: 10
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -1163.276409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.276409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.101796 (E_RNA)
where:
Base-Base interactions energy: -792.900
where: short stacking energy: -361.556
Base-Backbone interact. energy: -0.603
local terms energy: -370.599030
where:
bonds (distance) C4'-P energy: -64.741
bonds (distance) P-C4' energy: -69.085
flat angles C4'-P-C4' energy: -77.172
flat angles P-C4'-P energy: -54.025
tors. eta vs tors. theta energy: -105.577
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -1105.806410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.806410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.265183 (E_RNA)
where:
Base-Base interactions energy: -756.318
where: short stacking energy: -330.804
Base-Backbone interact. energy: -0.582
local terms energy: -350.365616
where:
bonds (distance) C4'-P energy: -62.525
bonds (distance) P-C4' energy: -62.019
flat angles C4'-P-C4' energy: -73.609
flat angles P-C4'-P energy: -44.086
tors. eta vs tors. theta energy: -108.127
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -1082.609569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.609569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.240442 (E_RNA)
where:
Base-Base interactions energy: -734.997
where: short stacking energy: -334.732
Base-Backbone interact. energy: -1.638
local terms energy: -346.605716
where:
bonds (distance) C4'-P energy: -71.608
bonds (distance) P-C4' energy: -57.450
flat angles C4'-P-C4' energy: -70.206
flat angles P-C4'-P energy: -52.017
tors. eta vs tors. theta energy: -95.326
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -1045.152308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.152308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.963496 (E_RNA)
where:
Base-Base interactions energy: -702.555
where: short stacking energy: -310.923
Base-Backbone interact. energy: 0.927
local terms energy: -344.335709
where:
bonds (distance) C4'-P energy: -61.288
bonds (distance) P-C4' energy: -68.417
flat angles C4'-P-C4' energy: -67.628
flat angles P-C4'-P energy: -48.706
tors. eta vs tors. theta energy: -98.297
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -999.371312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.371312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.913540 (E_RNA)
where:
Base-Base interactions energy: -666.416
where: short stacking energy: -310.734
Base-Backbone interact. energy: -0.919
local terms energy: -332.578022
where:
bonds (distance) C4'-P energy: -69.148
bonds (distance) P-C4' energy: -54.647
flat angles C4'-P-C4' energy: -66.519
flat angles P-C4'-P energy: -53.654
tors. eta vs tors. theta energy: -88.610
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -892.035406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.035406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.825278 (E_RNA)
where:
Base-Base interactions energy: -611.878
where: short stacking energy: -251.051
Base-Backbone interact. energy: -0.186
local terms energy: -280.761894
where:
bonds (distance) C4'-P energy: -52.818
bonds (distance) P-C4' energy: -53.265
flat angles C4'-P-C4' energy: -60.110
flat angles P-C4'-P energy: -46.988
tors. eta vs tors. theta energy: -67.582
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -820.036828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.036828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.778333 (E_RNA)
where:
Base-Base interactions energy: -563.481
where: short stacking energy: -234.854
Base-Backbone interact. energy: -1.668
local terms energy: -255.629599
where:
bonds (distance) C4'-P energy: -45.655
bonds (distance) P-C4' energy: -51.292
flat angles C4'-P-C4' energy: -67.787
flat angles P-C4'-P energy: -42.789
tors. eta vs tors. theta energy: -48.106
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: 9, replica: 8
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -770.341515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.341515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.140116 (E_RNA)
where:
Base-Base interactions energy: -523.823
where: short stacking energy: -212.998
Base-Backbone interact. energy: -1.685
local terms energy: -245.632214
where:
bonds (distance) C4'-P energy: -61.376
bonds (distance) P-C4' energy: -61.805
flat angles C4'-P-C4' energy: -51.675
flat angles P-C4'-P energy: -27.435
tors. eta vs tors. theta energy: -43.342
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -764.577558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.577558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.825405 (E_RNA)
where:
Base-Base interactions energy: -511.034
where: short stacking energy: -213.955
Base-Backbone interact. energy: -0.107
local terms energy: -254.684308
where:
bonds (distance) C4'-P energy: -61.941
bonds (distance) P-C4' energy: -63.304
flat angles C4'-P-C4' energy: -54.717
flat angles P-C4'-P energy: -25.978
tors. eta vs tors. theta energy: -48.744
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: 1, replica: 3
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -1220.790792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.790792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.212371 (E_RNA)
where:
Base-Base interactions energy: -832.186
where: short stacking energy: -379.246
Base-Backbone interact. energy: 1.018
local terms energy: -390.043620
where:
bonds (distance) C4'-P energy: -62.822
bonds (distance) P-C4' energy: -74.749
flat angles C4'-P-C4' energy: -85.956
flat angles P-C4'-P energy: -53.887
tors. eta vs tors. theta energy: -112.629
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -1157.371485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.371485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.937876 (E_RNA)
where:
Base-Base interactions energy: -794.338
where: short stacking energy: -360.314
Base-Backbone interact. energy: -0.026
local terms energy: -363.573856
where:
bonds (distance) C4'-P energy: -70.420
bonds (distance) P-C4' energy: -76.776
flat angles C4'-P-C4' energy: -68.472
flat angles P-C4'-P energy: -41.168
tors. eta vs tors. theta energy: -106.737
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: 6
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -1115.181631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.181631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.798453 (E_RNA)
where:
Base-Base interactions energy: -758.719
where: short stacking energy: -324.392
Base-Backbone interact. energy: 0.226
local terms energy: -357.305511
where:
bonds (distance) C4'-P energy: -64.316
bonds (distance) P-C4' energy: -74.107
flat angles C4'-P-C4' energy: -83.165
flat angles P-C4'-P energy: -50.469
tors. eta vs tors. theta energy: -85.249
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: 4
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -1106.742681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.742681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.836956 (E_RNA)
where:
Base-Base interactions energy: -750.955
where: short stacking energy: -342.892
Base-Backbone interact. energy: -1.108
local terms energy: -355.774258
where:
bonds (distance) C4'-P energy: -55.542
bonds (distance) P-C4' energy: -69.135
flat angles C4'-P-C4' energy: -81.957
flat angles P-C4'-P energy: -53.379
tors. eta vs tors. theta energy: -95.762
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: 5, replica: 7
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -1032.713047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.713047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.447665 (E_RNA)
where:
Base-Base interactions energy: -714.530
where: short stacking energy: -327.433
Base-Backbone interact. energy: -0.528
local terms energy: -318.390030
where:
bonds (distance) C4'-P energy: -55.642
bonds (distance) P-C4' energy: -60.578
flat angles C4'-P-C4' energy: -71.002
flat angles P-C4'-P energy: -44.561
tors. eta vs tors. theta energy: -86.607
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: 9
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -1007.325929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.325929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.926740 (E_RNA)
where:
Base-Base interactions energy: -664.917
where: short stacking energy: -295.585
Base-Backbone interact. energy: 0.157
local terms energy: -343.166255
where:
bonds (distance) C4'-P energy: -60.015
bonds (distance) P-C4' energy: -76.339
flat angles C4'-P-C4' energy: -73.866
flat angles P-C4'-P energy: -49.621
tors. eta vs tors. theta energy: -83.326
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -895.268822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.268822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.658495 (E_RNA)
where:
Base-Base interactions energy: -607.650
where: short stacking energy: -237.049
Base-Backbone interact. energy: 0.170
local terms energy: -288.177903
where:
bonds (distance) C4'-P energy: -59.154
bonds (distance) P-C4' energy: -60.305
flat angles C4'-P-C4' energy: -65.956
flat angles P-C4'-P energy: -40.811
tors. eta vs tors. theta energy: -61.952
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -834.055432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.055432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.769989 (E_RNA)
where:
Base-Base interactions energy: -559.502
where: short stacking energy: -238.427
Base-Backbone interact. energy: -1.133
local terms energy: -274.135774
where:
bonds (distance) C4'-P energy: -53.152
bonds (distance) P-C4' energy: -59.491
flat angles C4'-P-C4' energy: -60.478
flat angles P-C4'-P energy: -34.630
tors. eta vs tors. theta energy: -66.385
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: 9, replica: 8
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -821.706454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.706454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.929502 (E_RNA)
where:
Base-Base interactions energy: -553.164
where: short stacking energy: -237.920
Base-Backbone interact. energy: -1.274
local terms energy: -268.491837
where:
bonds (distance) C4'-P energy: -52.285
bonds (distance) P-C4' energy: -57.625
flat angles C4'-P-C4' energy: -65.879
flat angles P-C4'-P energy: -36.681
tors. eta vs tors. theta energy: -56.022
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -751.564578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.564578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.687031 (E_RNA)
where:
Base-Base interactions energy: -502.274
where: short stacking energy: -194.175
Base-Backbone interact. energy: -0.667
local terms energy: -249.745902
where:
bonds (distance) C4'-P energy: -47.760
bonds (distance) P-C4' energy: -60.224
flat angles C4'-P-C4' energy: -49.701
flat angles P-C4'-P energy: -47.285
tors. eta vs tors. theta energy: -44.776
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -1211.824034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.824034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.156527 (E_RNA)
where:
Base-Base interactions energy: -825.696
where: short stacking energy: -381.312
Base-Backbone interact. energy: -0.446
local terms energy: -386.013824
where:
bonds (distance) C4'-P energy: -64.570
bonds (distance) P-C4' energy: -70.990
flat angles C4'-P-C4' energy: -80.549
flat angles P-C4'-P energy: -57.385
tors. eta vs tors. theta energy: -112.521
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -1156.671104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.671104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.917759 (E_RNA)
where:
Base-Base interactions energy: -782.410
where: short stacking energy: -350.954
Base-Backbone interact. energy: 1.058
local terms energy: -375.565228
where:
bonds (distance) C4'-P energy: -72.143
bonds (distance) P-C4' energy: -70.257
flat angles C4'-P-C4' energy: -78.820
flat angles P-C4'-P energy: -48.785
tors. eta vs tors. theta energy: -105.560
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -1110.015032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.015032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.532153 (E_RNA)
where:
Base-Base interactions energy: -756.552
where: short stacking energy: -324.259
Base-Backbone interact. energy: -0.611
local terms energy: -353.369115
where:
bonds (distance) C4'-P energy: -66.119
bonds (distance) P-C4' energy: -74.229
flat angles C4'-P-C4' energy: -71.407
flat angles P-C4'-P energy: -47.659
tors. eta vs tors. theta energy: -93.955
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: 4, replica: 4
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -1093.092194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.092194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.954981 (E_RNA)
where:
Base-Base interactions energy: -748.669
where: short stacking energy: -332.764
Base-Backbone interact. energy: -3.547
local terms energy: -341.738921
where:
bonds (distance) C4'-P energy: -51.352
bonds (distance) P-C4' energy: -68.934
flat angles C4'-P-C4' energy: -79.946
flat angles P-C4'-P energy: -47.714
tors. eta vs tors. theta energy: -93.793
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: 5, replica: 7
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -1047.325108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.325108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.539495 (E_RNA)
where:
Base-Base interactions energy: -732.272
where: short stacking energy: -327.990
Base-Backbone interact. energy: -0.427
local terms energy: -314.840197
where:
bonds (distance) C4'-P energy: -50.868
bonds (distance) P-C4' energy: -62.738
flat angles C4'-P-C4' energy: -69.456
flat angles P-C4'-P energy: -39.369
tors. eta vs tors. theta energy: -92.409
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -1038.326644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.326644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.937661 (E_RNA)
where:
Base-Base interactions energy: -715.344
where: short stacking energy: -306.823
Base-Backbone interact. energy: -0.548
local terms energy: -324.044777
where:
bonds (distance) C4'-P energy: -60.263
bonds (distance) P-C4' energy: -55.052
flat angles C4'-P-C4' energy: -73.581
flat angles P-C4'-P energy: -51.554
tors. eta vs tors. theta energy: -83.595
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -876.691838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.691838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.665028 (E_RNA)
where:
Base-Base interactions energy: -616.593
where: short stacking energy: -271.244
Base-Backbone interact. energy: 0.208
local terms energy: -261.279425
where:
bonds (distance) C4'-P energy: -51.947
bonds (distance) P-C4' energy: -52.667
flat angles C4'-P-C4' energy: -65.969
flat angles P-C4'-P energy: -26.196
tors. eta vs tors. theta energy: -64.500
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -797.868395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.868395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.884627 (E_RNA)
where:
Base-Base interactions energy: -521.811
where: short stacking energy: -216.299
Base-Backbone interact. energy: -0.097
local terms energy: -276.976838
where:
bonds (distance) C4'-P energy: -58.037
bonds (distance) P-C4' energy: -63.787
flat angles C4'-P-C4' energy: -57.095
flat angles P-C4'-P energy: -32.448
tors. eta vs tors. theta energy: -65.610
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -764.721614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.721614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.599024 (E_RNA)
where:
Base-Base interactions energy: -512.135
where: short stacking energy: -223.303
Base-Backbone interact. energy: 2.840
local terms energy: -256.304115
where:
bonds (distance) C4'-P energy: -57.358
bonds (distance) P-C4' energy: -46.493
flat angles C4'-P-C4' energy: -58.614
flat angles P-C4'-P energy: -34.367
tors. eta vs tors. theta energy: -59.472
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: 10, replica: 8
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -746.571323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.571323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.355047 (E_RNA)
where:
Base-Base interactions energy: -501.973
where: short stacking energy: -213.736
Base-Backbone interact. energy: 2.424
local terms energy: -247.805736
where:
bonds (distance) C4'-P energy: -58.179
bonds (distance) P-C4' energy: -61.664
flat angles C4'-P-C4' energy: -62.037
flat angles P-C4'-P energy: -25.803
tors. eta vs tors. theta energy: -40.123
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: 1, replica: 3
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -1225.316738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.316738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.151633 (E_RNA)
where:
Base-Base interactions energy: -822.724
where: short stacking energy: -371.627
Base-Backbone interact. energy: -0.080
local terms energy: -403.347787
where:
bonds (distance) C4'-P energy: -77.854
bonds (distance) P-C4' energy: -72.469
flat angles C4'-P-C4' energy: -81.493
flat angles P-C4'-P energy: -59.671
tors. eta vs tors. theta energy: -111.861
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -1176.049936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.049936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.693182 (E_RNA)
where:
Base-Base interactions energy: -787.851
where: short stacking energy: -359.285
Base-Backbone interact. energy: -0.700
local terms energy: -388.142733
where:
bonds (distance) C4'-P energy: -71.544
bonds (distance) P-C4' energy: -73.321
flat angles C4'-P-C4' energy: -81.730
flat angles P-C4'-P energy: -49.670
tors. eta vs tors. theta energy: -111.878
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -1121.333179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.333179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.865614 (E_RNA)
where:
Base-Base interactions energy: -763.766
where: short stacking energy: -350.423
Base-Backbone interact. energy: 0.158
local terms energy: -358.256878
where:
bonds (distance) C4'-P energy: -61.110
bonds (distance) P-C4' energy: -67.408
flat angles C4'-P-C4' energy: -73.688
flat angles P-C4'-P energy: -54.752
tors. eta vs tors. theta energy: -101.299
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: 4, replica: 7
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -1088.327925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.327925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.484979 (E_RNA)
where:
Base-Base interactions energy: -744.945
where: short stacking energy: -324.941
Base-Backbone interact. energy: -0.771
local terms energy: -343.768192
where:
bonds (distance) C4'-P energy: -65.537
bonds (distance) P-C4' energy: -59.905
flat angles C4'-P-C4' energy: -69.343
flat angles P-C4'-P energy: -52.289
tors. eta vs tors. theta energy: -96.694
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -1088.377496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.377496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.666961 (E_RNA)
where:
Base-Base interactions energy: -768.926
where: short stacking energy: -314.995
Base-Backbone interact. energy: -2.137
local terms energy: -318.604329
where:
bonds (distance) C4'-P energy: -61.305
bonds (distance) P-C4' energy: -43.194
flat angles C4'-P-C4' energy: -73.441
flat angles P-C4'-P energy: -45.170
tors. eta vs tors. theta energy: -95.495
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: 6, replica: 9
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -1011.192365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.192365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.097001 (E_RNA)
where:
Base-Base interactions energy: -675.251
where: short stacking energy: -300.392
Base-Backbone interact. energy: 1.861
local terms energy: -338.707231
where:
bonds (distance) C4'-P energy: -67.597
bonds (distance) P-C4' energy: -64.279
flat angles C4'-P-C4' energy: -67.520
flat angles P-C4'-P energy: -46.532
tors. eta vs tors. theta energy: -92.781
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: 7, replica: 1
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -917.390175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.390175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.168166 (E_RNA)
where:
Base-Base interactions energy: -615.904
where: short stacking energy: -259.858
Base-Backbone interact. energy: -1.734
local terms energy: -300.530300
where:
bonds (distance) C4'-P energy: -60.643
bonds (distance) P-C4' energy: -67.242
flat angles C4'-P-C4' energy: -65.519
flat angles P-C4'-P energy: -46.153
tors. eta vs tors. theta energy: -60.973
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: 8, replica: 5
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -847.388381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.388381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.793977 (E_RNA)
where:
Base-Base interactions energy: -583.196
where: short stacking energy: -246.160
Base-Backbone interact. energy: 1.224
local terms energy: -265.821973
where:
bonds (distance) C4'-P energy: -61.577
bonds (distance) P-C4' energy: -58.459
flat angles C4'-P-C4' energy: -61.108
flat angles P-C4'-P energy: -30.288
tors. eta vs tors. theta energy: -54.389
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -780.464260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.464260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.902341 (E_RNA)
where:
Base-Base interactions energy: -523.454
where: short stacking energy: -216.147
Base-Backbone interact. energy: -0.244
local terms energy: -257.204405
where:
bonds (distance) C4'-P energy: -57.671
bonds (distance) P-C4' energy: -48.349
flat angles C4'-P-C4' energy: -66.840
flat angles P-C4'-P energy: -33.798
tors. eta vs tors. theta energy: -50.547
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: 10, replica: 8
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -739.221984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.221984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.894036 (E_RNA)
where:
Base-Base interactions energy: -517.173
where: short stacking energy: -225.030
Base-Backbone interact. energy: -1.429
local terms energy: -221.292196
where:
bonds (distance) C4'-P energy: -38.288
bonds (distance) P-C4' energy: -46.510
flat angles C4'-P-C4' energy: -47.562
flat angles P-C4'-P energy: -37.234
tors. eta vs tors. theta energy: -51.698
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -1218.162550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.162550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.673894 (E_RNA)
where:
Base-Base interactions energy: -841.882
where: short stacking energy: -388.233
Base-Backbone interact. energy: -0.784
local terms energy: -376.008003
where:
bonds (distance) C4'-P energy: -75.294
bonds (distance) P-C4' energy: -48.656
flat angles C4'-P-C4' energy: -79.954
flat angles P-C4'-P energy: -63.769
tors. eta vs tors. theta energy: -108.335
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -1149.183929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.183929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.128245 (E_RNA)
where:
Base-Base interactions energy: -765.361
where: short stacking energy: -361.895
Base-Backbone interact. energy: -1.392
local terms energy: -383.375016
where:
bonds (distance) C4'-P energy: -73.138
bonds (distance) P-C4' energy: -67.524
flat angles C4'-P-C4' energy: -79.197
flat angles P-C4'-P energy: -59.989
tors. eta vs tors. theta energy: -103.527
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: 3, replica: 7
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -1132.611247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.611247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.618226 (E_RNA)
where:
Base-Base interactions energy: -764.278
where: short stacking energy: -339.702
Base-Backbone interact. energy: -2.797
local terms energy: -366.543860
where:
bonds (distance) C4'-P energy: -53.434
bonds (distance) P-C4' energy: -69.992
flat angles C4'-P-C4' energy: -84.558
flat angles P-C4'-P energy: -57.137
tors. eta vs tors. theta energy: -101.422
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -1076.732457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.732457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.448731 (E_RNA)
where:
Base-Base interactions energy: -727.668
where: short stacking energy: -320.603
Base-Backbone interact. energy: -0.925
local terms energy: -348.855371
where:
bonds (distance) C4'-P energy: -59.131
bonds (distance) P-C4' energy: -66.964
flat angles C4'-P-C4' energy: -72.835
flat angles P-C4'-P energy: -48.206
tors. eta vs tors. theta energy: -101.719
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: 5, replica: 4
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -1067.695973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.695973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.637047 (E_RNA)
where:
Base-Base interactions energy: -739.844
where: short stacking energy: -325.849
Base-Backbone interact. energy: -0.563
local terms energy: -328.229739
where:
bonds (distance) C4'-P energy: -57.224
bonds (distance) P-C4' energy: -72.773
flat angles C4'-P-C4' energy: -68.494
flat angles P-C4'-P energy: -38.401
tors. eta vs tors. theta energy: -91.338
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -1005.129058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.129058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.117214 (E_RNA)
where:
Base-Base interactions energy: -669.415
where: short stacking energy: -298.528
Base-Backbone interact. energy: -0.242
local terms energy: -336.460468
where:
bonds (distance) C4'-P energy: -61.892
bonds (distance) P-C4' energy: -68.020
flat angles C4'-P-C4' energy: -70.863
flat angles P-C4'-P energy: -50.737
tors. eta vs tors. theta energy: -84.948
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -910.116484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.116484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.876582 (E_RNA)
where:
Base-Base interactions energy: -620.843
where: short stacking energy: -267.146
Base-Backbone interact. energy: 0.754
local terms energy: -290.788557
where:
bonds (distance) C4'-P energy: -56.736
bonds (distance) P-C4' energy: -61.433
flat angles C4'-P-C4' energy: -59.905
flat angles P-C4'-P energy: -46.138
tors. eta vs tors. theta energy: -66.576
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: 8, replica: 5
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -832.114437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.114437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.758786 (E_RNA)
where:
Base-Base interactions energy: -562.846
where: short stacking energy: -243.570
Base-Backbone interact. energy: 0.328
local terms energy: -270.241258
where:
bonds (distance) C4'-P energy: -51.242
bonds (distance) P-C4' energy: -54.928
flat angles C4'-P-C4' energy: -69.203
flat angles P-C4'-P energy: -45.453
tors. eta vs tors. theta energy: -49.415
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: 9, replica: 2
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -758.379890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.379890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.811873 (E_RNA)
where:
Base-Base interactions energy: -493.249
where: short stacking energy: -198.376
Base-Backbone interact. energy: -0.534
local terms energy: -266.028792
where:
bonds (distance) C4'-P energy: -60.817
bonds (distance) P-C4' energy: -66.537
flat angles C4'-P-C4' energy: -44.063
flat angles P-C4'-P energy: -41.318
tors. eta vs tors. theta energy: -53.295
Dist. restrs. and SS energy: 1.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -692.078729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.078729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.683079 (E_RNA)
where:
Base-Base interactions energy: -492.765
where: short stacking energy: -193.546
Base-Backbone interact. energy: 1.856
local terms energy: -201.773998
where:
bonds (distance) C4'-P energy: -38.247
bonds (distance) P-C4' energy: -49.042
flat angles C4'-P-C4' energy: -55.744
flat angles P-C4'-P energy: -27.646
tors. eta vs tors. theta energy: -31.093
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: 1, replica: 3
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -1220.313784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.313784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.740919 (E_RNA)
where:
Base-Base interactions energy: -842.296
where: short stacking energy: -382.889
Base-Backbone interact. energy: -0.509
local terms energy: -377.935452
where:
bonds (distance) C4'-P energy: -70.193
bonds (distance) P-C4' energy: -62.146
flat angles C4'-P-C4' energy: -81.361
flat angles P-C4'-P energy: -54.694
tors. eta vs tors. theta energy: -109.541
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -1146.027304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.027304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.600909 (E_RNA)
where:
Base-Base interactions energy: -785.709
where: short stacking energy: -350.512
Base-Backbone interact. energy: -0.905
local terms energy: -359.987146
where:
bonds (distance) C4'-P energy: -56.460
bonds (distance) P-C4' energy: -69.697
flat angles C4'-P-C4' energy: -76.377
flat angles P-C4'-P energy: -52.162
tors. eta vs tors. theta energy: -105.291
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: 7
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -1142.320215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.320215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.297243 (E_RNA)
where:
Base-Base interactions energy: -773.318
where: short stacking energy: -320.194
Base-Backbone interact. energy: 0.145
local terms energy: -370.124807
where:
bonds (distance) C4'-P energy: -79.501
bonds (distance) P-C4' energy: -62.167
flat angles C4'-P-C4' energy: -72.066
flat angles P-C4'-P energy: -55.184
tors. eta vs tors. theta energy: -101.207
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -1099.612387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.612387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.932728 (E_RNA)
where:
Base-Base interactions energy: -761.233
where: short stacking energy: -329.648
Base-Backbone interact. energy: -1.807
local terms energy: -336.892566
where:
bonds (distance) C4'-P energy: -60.848
bonds (distance) P-C4' energy: -62.065
flat angles C4'-P-C4' energy: -68.438
flat angles P-C4'-P energy: -46.687
tors. eta vs tors. theta energy: -98.854
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -1044.031070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.031070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.379078 (E_RNA)
where:
Base-Base interactions energy: -697.075
where: short stacking energy: -324.309
Base-Backbone interact. energy: -1.863
local terms energy: -345.441192
where:
bonds (distance) C4'-P energy: -65.250
bonds (distance) P-C4' energy: -53.327
flat angles C4'-P-C4' energy: -81.745
flat angles P-C4'-P energy: -41.830
tors. eta vs tors. theta energy: -103.289
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -1041.151893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.151893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.488721 (E_RNA)
where:
Base-Base interactions energy: -719.429
where: short stacking energy: -335.344
Base-Backbone interact. energy: -0.637
local terms energy: -321.422287
where:
bonds (distance) C4'-P energy: -51.474
bonds (distance) P-C4' energy: -57.552
flat angles C4'-P-C4' energy: -69.623
flat angles P-C4'-P energy: -44.811
tors. eta vs tors. theta energy: -97.962
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -897.555304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.555304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.372464 (E_RNA)
where:
Base-Base interactions energy: -594.096
where: short stacking energy: -242.674
Base-Backbone interact. energy: 1.497
local terms energy: -305.773453
where:
bonds (distance) C4'-P energy: -65.141
bonds (distance) P-C4' energy: -61.703
flat angles C4'-P-C4' energy: -62.438
flat angles P-C4'-P energy: -48.703
tors. eta vs tors. theta energy: -67.789
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: 8, replica: 5
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -807.506550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.506550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.157912 (E_RNA)
where:
Base-Base interactions energy: -540.515
where: short stacking energy: -239.577
Base-Backbone interact. energy: -1.399
local terms energy: -266.243683
where:
bonds (distance) C4'-P energy: -57.395
bonds (distance) P-C4' energy: -55.228
flat angles C4'-P-C4' energy: -66.099
flat angles P-C4'-P energy: -30.709
tors. eta vs tors. theta energy: -56.814
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: 9, replica: 2
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -771.356841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.356841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.869474 (E_RNA)
where:
Base-Base interactions energy: -518.900
where: short stacking energy: -218.968
Base-Backbone interact. energy: 1.008
local terms energy: -253.976838
where:
bonds (distance) C4'-P energy: -55.783
bonds (distance) P-C4' energy: -54.513
flat angles C4'-P-C4' energy: -50.326
flat angles P-C4'-P energy: -37.337
tors. eta vs tors. theta energy: -56.018
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: 10, replica: 8
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -719.048523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.048523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.885094 (E_RNA)
where:
Base-Base interactions energy: -465.141
where: short stacking energy: -206.120
Base-Backbone interact. energy: 0.955
local terms energy: -255.698217
where:
bonds (distance) C4'-P energy: -51.071
bonds (distance) P-C4' energy: -64.895
flat angles C4'-P-C4' energy: -55.621
flat angles P-C4'-P energy: -38.943
tors. eta vs tors. theta energy: -45.169
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: 1, replica: 3
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -1228.380285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.380285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.896417 (E_RNA)
where:
Base-Base interactions energy: -835.511
where: short stacking energy: -382.280
Base-Backbone interact. energy: 0.483
local terms energy: -393.867610
where:
bonds (distance) C4'-P energy: -72.342
bonds (distance) P-C4' energy: -69.457
flat angles C4'-P-C4' energy: -81.878
flat angles P-C4'-P energy: -62.562
tors. eta vs tors. theta energy: -107.628
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: 2, replica: 10
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -1145.358529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.358529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.672435 (E_RNA)
where:
Base-Base interactions energy: -800.629
where: short stacking energy: -356.024
Base-Backbone interact. energy: -2.023
local terms energy: -343.020696
where:
bonds (distance) C4'-P energy: -48.000
bonds (distance) P-C4' energy: -64.330
flat angles C4'-P-C4' energy: -78.686
flat angles P-C4'-P energy: -49.539
tors. eta vs tors. theta energy: -102.466
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -1142.668192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.668192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.957143 (E_RNA)
where:
Base-Base interactions energy: -792.205
where: short stacking energy: -350.932
Base-Backbone interact. energy: -0.265
local terms energy: -350.487021
where:
bonds (distance) C4'-P energy: -52.212
bonds (distance) P-C4' energy: -73.762
flat angles C4'-P-C4' energy: -70.145
flat angles P-C4'-P energy: -55.403
tors. eta vs tors. theta energy: -98.966
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: 4
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -1078.358012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.358012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.334016 (E_RNA)
where:
Base-Base interactions energy: -734.173
where: short stacking energy: -306.240
Base-Backbone interact. energy: -1.626
local terms energy: -343.535515
where:
bonds (distance) C4'-P energy: -72.794
bonds (distance) P-C4' energy: -68.260
flat angles C4'-P-C4' energy: -73.845
flat angles P-C4'-P energy: -44.068
tors. eta vs tors. theta energy: -84.569
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -1072.614174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.614174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.649325 (E_RNA)
where:
Base-Base interactions energy: -726.822
where: short stacking energy: -310.647
Base-Backbone interact. energy: -1.084
local terms energy: -347.742699
where:
bonds (distance) C4'-P energy: -64.612
bonds (distance) P-C4' energy: -66.419
flat angles C4'-P-C4' energy: -69.742
flat angles P-C4'-P energy: -47.185
tors. eta vs tors. theta energy: -99.785
Dist. restrs. and SS energy: 3.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -1022.665624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.665624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.242840 (E_RNA)
where:
Base-Base interactions energy: -698.628
where: short stacking energy: -308.379
Base-Backbone interact. energy: -1.440
local terms energy: -323.174214
where:
bonds (distance) C4'-P energy: -69.163
bonds (distance) P-C4' energy: -64.218
flat angles C4'-P-C4' energy: -67.275
flat angles P-C4'-P energy: -30.215
tors. eta vs tors. theta energy: -92.303
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -901.296061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.296061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.057580 (E_RNA)
where:
Base-Base interactions energy: -615.414
where: short stacking energy: -260.105
Base-Backbone interact. energy: -1.366
local terms energy: -285.276991
where:
bonds (distance) C4'-P energy: -59.852
bonds (distance) P-C4' energy: -54.855
flat angles C4'-P-C4' energy: -60.472
flat angles P-C4'-P energy: -39.552
tors. eta vs tors. theta energy: -70.546
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: 8, replica: 5
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -773.771756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.771756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.609040 (E_RNA)
where:
Base-Base interactions energy: -524.960
where: short stacking energy: -220.962
Base-Backbone interact. energy: -1.057
local terms energy: -249.592606
where:
bonds (distance) C4'-P energy: -60.962
bonds (distance) P-C4' energy: -56.081
flat angles C4'-P-C4' energy: -59.890
flat angles P-C4'-P energy: -41.199
tors. eta vs tors. theta energy: -31.461
Dist. restrs. and SS energy: 1.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -834.087920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.087920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.594646 (E_RNA)
where:
Base-Base interactions energy: -541.745
where: short stacking energy: -235.970
Base-Backbone interact. energy: 0.265
local terms energy: -293.113862
where:
bonds (distance) C4'-P energy: -54.697
bonds (distance) P-C4' energy: -69.046
flat angles C4'-P-C4' energy: -64.680
flat angles P-C4'-P energy: -42.610
tors. eta vs tors. theta energy: -62.082
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -747.511689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.511689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.065284 (E_RNA)
where:
Base-Base interactions energy: -487.949
where: short stacking energy: -221.293
Base-Backbone interact. energy: -0.873
local terms energy: -260.243184
where:
bonds (distance) C4'-P energy: -64.157
bonds (distance) P-C4' energy: -53.986
flat angles C4'-P-C4' energy: -50.802
flat angles P-C4'-P energy: -44.857
tors. eta vs tors. theta energy: -46.440
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: 1, replica: 3
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -1216.871608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.871608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.484595 (E_RNA)
where:
Base-Base interactions energy: -829.637
where: short stacking energy: -375.365
Base-Backbone interact. energy: -0.095
local terms energy: -387.752321
where:
bonds (distance) C4'-P energy: -69.938
bonds (distance) P-C4' energy: -74.099
flat angles C4'-P-C4' energy: -78.352
flat angles P-C4'-P energy: -51.302
tors. eta vs tors. theta energy: -114.061
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: 2, replica: 7
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -1163.905887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.905887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.468946 (E_RNA)
where:
Base-Base interactions energy: -797.454
where: short stacking energy: -351.706
Base-Backbone interact. energy: -0.682
local terms energy: -366.332524
where:
bonds (distance) C4'-P energy: -63.951
bonds (distance) P-C4' energy: -60.285
flat angles C4'-P-C4' energy: -81.567
flat angles P-C4'-P energy: -54.345
tors. eta vs tors. theta energy: -106.185
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -1119.583227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.583227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.472815 (E_RNA)
where:
Base-Base interactions energy: -763.027
where: short stacking energy: -339.682
Base-Backbone interact. energy: 1.593
local terms energy: -359.039401
where:
bonds (distance) C4'-P energy: -62.024
bonds (distance) P-C4' energy: -71.200
flat angles C4'-P-C4' energy: -75.268
flat angles P-C4'-P energy: -47.700
tors. eta vs tors. theta energy: -102.847
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -1114.926969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.926969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.279319 (E_RNA)
where:
Base-Base interactions energy: -757.430
where: short stacking energy: -351.001
Base-Backbone interact. energy: -0.167
local terms energy: -359.681903
where:
bonds (distance) C4'-P energy: -56.915
bonds (distance) P-C4' energy: -71.034
flat angles C4'-P-C4' energy: -79.586
flat angles P-C4'-P energy: -49.903
tors. eta vs tors. theta energy: -102.244
Dist. restrs. and SS energy: 2.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -1070.209927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.209927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.871270 (E_RNA)
where:
Base-Base interactions energy: -736.630
where: short stacking energy: -320.397
Base-Backbone interact. energy: -1.064
local terms energy: -333.176864
where:
bonds (distance) C4'-P energy: -63.446
bonds (distance) P-C4' energy: -62.359
flat angles C4'-P-C4' energy: -71.067
flat angles P-C4'-P energy: -46.052
tors. eta vs tors. theta energy: -90.253
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: 9
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -1025.405471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.405471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.797780 (E_RNA)
where:
Base-Base interactions energy: -695.148
where: short stacking energy: -304.791
Base-Backbone interact. energy: 0.554
local terms energy: -331.204112
where:
bonds (distance) C4'-P energy: -51.216
bonds (distance) P-C4' energy: -68.001
flat angles C4'-P-C4' energy: -70.439
flat angles P-C4'-P energy: -47.729
tors. eta vs tors. theta energy: -93.819
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -930.685636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.685636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.852235 (E_RNA)
where:
Base-Base interactions energy: -652.190
where: short stacking energy: -251.295
Base-Backbone interact. energy: -3.290
local terms energy: -276.372405
where:
bonds (distance) C4'-P energy: -48.439
bonds (distance) P-C4' energy: -53.977
flat angles C4'-P-C4' energy: -67.046
flat angles P-C4'-P energy: -43.444
tors. eta vs tors. theta energy: -63.467
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -793.950659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.950659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.805508 (E_RNA)
where:
Base-Base interactions energy: -536.874
where: short stacking energy: -229.058
Base-Backbone interact. energy: -0.175
local terms energy: -257.757045
where:
bonds (distance) C4'-P energy: -48.662
bonds (distance) P-C4' energy: -57.464
flat angles C4'-P-C4' energy: -49.839
flat angles P-C4'-P energy: -47.905
tors. eta vs tors. theta energy: -53.887
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: 9, replica: 2
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -774.822986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.822986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.750501 (E_RNA)
where:
Base-Base interactions energy: -535.621
where: short stacking energy: -235.557
Base-Backbone interact. energy: -0.875
local terms energy: -239.254437
where:
bonds (distance) C4'-P energy: -45.493
bonds (distance) P-C4' energy: -54.075
flat angles C4'-P-C4' energy: -53.052
flat angles P-C4'-P energy: -28.446
tors. eta vs tors. theta energy: -58.188
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: 10, replica: 8
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -752.735925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.735925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.738631 (E_RNA)
where:
Base-Base interactions energy: -519.418
where: short stacking energy: -216.772
Base-Backbone interact. energy: -1.843
local terms energy: -232.477929
where:
bonds (distance) C4'-P energy: -64.053
bonds (distance) P-C4' energy: -51.273
flat angles C4'-P-C4' energy: -40.138
flat angles P-C4'-P energy: -26.292
tors. eta vs tors. theta energy: -50.721
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -1214.745274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.745274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.773060 (E_RNA)
where:
Base-Base interactions energy: -834.357
where: short stacking energy: -383.808
Base-Backbone interact. energy: 0.264
local terms energy: -381.680012
where:
bonds (distance) C4'-P energy: -66.825
bonds (distance) P-C4' energy: -66.099
flat angles C4'-P-C4' energy: -78.204
flat angles P-C4'-P energy: -57.232
tors. eta vs tors. theta energy: -113.319
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -1134.211148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.211148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.812837 (E_RNA)
where:
Base-Base interactions energy: -783.582
where: short stacking energy: -361.182
Base-Backbone interact. energy: -1.042
local terms energy: -350.188633
where:
bonds (distance) C4'-P energy: -59.150
bonds (distance) P-C4' energy: -67.205
flat angles C4'-P-C4' energy: -75.056
flat angles P-C4'-P energy: -47.243
tors. eta vs tors. theta energy: -101.535
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: 10
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -1122.775261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.775261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.681395 (E_RNA)
where:
Base-Base interactions energy: -769.891
where: short stacking energy: -344.707
Base-Backbone interact. energy: -2.256
local terms energy: -351.533571
where:
bonds (distance) C4'-P energy: -73.480
bonds (distance) P-C4' energy: -60.041
flat angles C4'-P-C4' energy: -82.711
flat angles P-C4'-P energy: -35.820
tors. eta vs tors. theta energy: -99.483
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: 4, replica: 6
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -1088.839623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.839623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.514547 (E_RNA)
where:
Base-Base interactions energy: -748.138
where: short stacking energy: -332.837
Base-Backbone interact. energy: -0.350
local terms energy: -341.026159
where:
bonds (distance) C4'-P energy: -54.096
bonds (distance) P-C4' energy: -61.530
flat angles C4'-P-C4' energy: -74.425
flat angles P-C4'-P energy: -48.802
tors. eta vs tors. theta energy: -102.173
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: 9
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -1075.107487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.107487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.173903 (E_RNA)
where:
Base-Base interactions energy: -730.951
where: short stacking energy: -334.876
Base-Backbone interact. energy: -0.154
local terms energy: -345.068799
where:
bonds (distance) C4'-P energy: -56.247
bonds (distance) P-C4' energy: -66.255
flat angles C4'-P-C4' energy: -72.358
flat angles P-C4'-P energy: -48.293
tors. eta vs tors. theta energy: -101.915
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -1056.226714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.226714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.106905 (E_RNA)
where:
Base-Base interactions energy: -723.258
where: short stacking energy: -314.262
Base-Backbone interact. energy: -0.577
local terms energy: -333.271531
where:
bonds (distance) C4'-P energy: -58.385
bonds (distance) P-C4' energy: -66.038
flat angles C4'-P-C4' energy: -71.177
flat angles P-C4'-P energy: -41.153
tors. eta vs tors. theta energy: -96.518
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: 1
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -909.992061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.992061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.288470 (E_RNA)
where:
Base-Base interactions energy: -616.851
where: short stacking energy: -263.457
Base-Backbone interact. energy: 0.552
local terms energy: -293.988926
where:
bonds (distance) C4'-P energy: -54.071
bonds (distance) P-C4' energy: -64.359
flat angles C4'-P-C4' energy: -65.533
flat angles P-C4'-P energy: -43.710
tors. eta vs tors. theta energy: -66.316
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -772.693630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.693630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.478614 (E_RNA)
where:
Base-Base interactions energy: -511.975
where: short stacking energy: -215.179
Base-Backbone interact. energy: 1.902
local terms energy: -263.405937
where:
bonds (distance) C4'-P energy: -60.276
bonds (distance) P-C4' energy: -62.567
flat angles C4'-P-C4' energy: -65.357
flat angles P-C4'-P energy: -38.404
tors. eta vs tors. theta energy: -36.802
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -764.060386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.060386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.982412 (E_RNA)
where:
Base-Base interactions energy: -518.990
where: short stacking energy: -219.599
Base-Backbone interact. energy: -0.469
local terms energy: -246.523549
where:
bonds (distance) C4'-P energy: -60.399
bonds (distance) P-C4' energy: -47.005
flat angles C4'-P-C4' energy: -67.634
flat angles P-C4'-P energy: -16.752
tors. eta vs tors. theta energy: -54.733
Dist. restrs. and SS energy: 1.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -736.707406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.707406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.243119 (E_RNA)
where:
Base-Base interactions energy: -521.610
where: short stacking energy: -210.724
Base-Backbone interact. energy: -1.418
local terms energy: -214.214596
where:
bonds (distance) C4'-P energy: -51.607
bonds (distance) P-C4' energy: -51.821
flat angles C4'-P-C4' energy: -49.545
flat angles P-C4'-P energy: -18.467
tors. eta vs tors. theta energy: -42.774
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: 1, replica: 3
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -1228.099090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.099090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.025907 (E_RNA)
where:
Base-Base interactions energy: -840.550
where: short stacking energy: -374.379
Base-Backbone interact. energy: -1.497
local terms energy: -386.979302
where:
bonds (distance) C4'-P energy: -62.211
bonds (distance) P-C4' energy: -67.698
flat angles C4'-P-C4' energy: -85.699
flat angles P-C4'-P energy: -56.763
tors. eta vs tors. theta energy: -114.607
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -1153.533485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.533485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.781130 (E_RNA)
where:
Base-Base interactions energy: -791.783
where: short stacking energy: -366.417
Base-Backbone interact. energy: -0.178
local terms energy: -361.820463
where:
bonds (distance) C4'-P energy: -58.115
bonds (distance) P-C4' energy: -70.781
flat angles C4'-P-C4' energy: -80.501
flat angles P-C4'-P energy: -47.244
tors. eta vs tors. theta energy: -105.180
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -1144.793222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.793222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.390029 (E_RNA)
where:
Base-Base interactions energy: -793.315
where: short stacking energy: -354.325
Base-Backbone interact. energy: 0.094
local terms energy: -353.169072
where:
bonds (distance) C4'-P energy: -55.692
bonds (distance) P-C4' energy: -67.011
flat angles C4'-P-C4' energy: -76.182
flat angles P-C4'-P energy: -51.491
tors. eta vs tors. theta energy: -102.793
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: 4, replica: 6
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -1086.526408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.526408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.064597 (E_RNA)
where:
Base-Base interactions energy: -743.234
where: short stacking energy: -325.733
Base-Backbone interact. energy: -0.868
local terms energy: -342.962154
where:
bonds (distance) C4'-P energy: -61.156
bonds (distance) P-C4' energy: -69.720
flat angles C4'-P-C4' energy: -71.597
flat angles P-C4'-P energy: -46.534
tors. eta vs tors. theta energy: -93.955
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: 5, replica: 9
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -1123.190016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.190016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.254854 (E_RNA)
where:
Base-Base interactions energy: -769.705
where: short stacking energy: -352.666
Base-Backbone interact. energy: 0.893
local terms energy: -355.442623
where:
bonds (distance) C4'-P energy: -61.089
bonds (distance) P-C4' energy: -68.529
flat angles C4'-P-C4' energy: -75.520
flat angles P-C4'-P energy: -34.431
tors. eta vs tors. theta energy: -115.872
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -1067.021651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.021651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.587044 (E_RNA)
where:
Base-Base interactions energy: -726.655
where: short stacking energy: -316.104
Base-Backbone interact. energy: -1.790
local terms energy: -339.142405
where:
bonds (distance) C4'-P energy: -66.428
bonds (distance) P-C4' energy: -63.549
flat angles C4'-P-C4' energy: -70.863
flat angles P-C4'-P energy: -44.630
tors. eta vs tors. theta energy: -93.672
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: 7, replica: 1
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -900.951693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.951693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.863126 (E_RNA)
where:
Base-Base interactions energy: -617.492
where: short stacking energy: -272.964
Base-Backbone interact. energy: -1.856
local terms energy: -282.514749
where:
bonds (distance) C4'-P energy: -55.915
bonds (distance) P-C4' energy: -53.433
flat angles C4'-P-C4' energy: -64.441
flat angles P-C4'-P energy: -41.408
tors. eta vs tors. theta energy: -67.318
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: 8, replica: 8
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -809.609434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.609434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.966328 (E_RNA)
where:
Base-Base interactions energy: -525.830
where: short stacking energy: -234.111
Base-Backbone interact. energy: -2.159
local terms energy: -283.977579
where:
bonds (distance) C4'-P energy: -62.127
bonds (distance) P-C4' energy: -61.635
flat angles C4'-P-C4' energy: -73.297
flat angles P-C4'-P energy: -32.525
tors. eta vs tors. theta energy: -54.394
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: 9, replica: 5
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -757.728256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.728256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.781065 (E_RNA)
where:
Base-Base interactions energy: -505.008
where: short stacking energy: -205.641
Base-Backbone interact. energy: -1.328
local terms energy: -255.445648
where:
bonds (distance) C4'-P energy: -45.231
bonds (distance) P-C4' energy: -62.741
flat angles C4'-P-C4' energy: -58.535
flat angles P-C4'-P energy: -34.593
tors. eta vs tors. theta energy: -54.346
Dist. restrs. and SS energy: 4.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -748.643977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.643977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.531978 (E_RNA)
where:
Base-Base interactions energy: -493.093
where: short stacking energy: -208.023
Base-Backbone interact. energy: -0.884
local terms energy: -255.554391
where:
bonds (distance) C4'-P energy: -49.520
bonds (distance) P-C4' energy: -52.747
flat angles C4'-P-C4' energy: -68.665
flat angles P-C4'-P energy: -30.258
tors. eta vs tors. theta energy: -54.364
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -1216.168747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.168747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.718192 (E_RNA)
where:
Base-Base interactions energy: -849.118
where: short stacking energy: -400.718
Base-Backbone interact. energy: -0.795
local terms energy: -366.805350
where:
bonds (distance) C4'-P energy: -58.592
bonds (distance) P-C4' energy: -77.507
flat angles C4'-P-C4' energy: -76.907
flat angles P-C4'-P energy: -40.513
tors. eta vs tors. theta energy: -113.287
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: 7
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -1150.621708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.621708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.718104 (E_RNA)
where:
Base-Base interactions energy: -786.212
where: short stacking energy: -369.575
Base-Backbone interact. energy: -0.458
local terms energy: -365.048165
where:
bonds (distance) C4'-P energy: -73.011
bonds (distance) P-C4' energy: -61.929
flat angles C4'-P-C4' energy: -75.721
flat angles P-C4'-P energy: -55.968
tors. eta vs tors. theta energy: -98.418
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: 3, replica: 10
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -1124.229857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.229857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.172549 (E_RNA)
where:
Base-Base interactions energy: -777.749
where: short stacking energy: -341.715
Base-Backbone interact. energy: -1.519
local terms energy: -351.904007
where:
bonds (distance) C4'-P energy: -60.698
bonds (distance) P-C4' energy: -65.541
flat angles C4'-P-C4' energy: -74.997
flat angles P-C4'-P energy: -48.378
tors. eta vs tors. theta energy: -102.291
Dist. restrs. and SS energy: 6.943 (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: 6
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -1088.851384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.851384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.362225 (E_RNA)
where:
Base-Base interactions energy: -748.713
where: short stacking energy: -326.191
Base-Backbone interact. energy: -0.368
local terms energy: -340.280761
where:
bonds (distance) C4'-P energy: -62.662
bonds (distance) P-C4' energy: -69.458
flat angles C4'-P-C4' energy: -66.779
flat angles P-C4'-P energy: -48.630
tors. eta vs tors. theta energy: -92.752
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -1099.857451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.857451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.323865 (E_RNA)
where:
Base-Base interactions energy: -755.078
where: short stacking energy: -345.095
Base-Backbone interact. energy: -0.833
local terms energy: -344.413413
where:
bonds (distance) C4'-P energy: -57.982
bonds (distance) P-C4' energy: -58.218
flat angles C4'-P-C4' energy: -74.537
flat angles P-C4'-P energy: -45.218
tors. eta vs tors. theta energy: -108.458
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: 6, replica: 4
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -1040.273047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.273047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.550119 (E_RNA)
where:
Base-Base interactions energy: -722.570
where: short stacking energy: -321.774
Base-Backbone interact. energy: -0.373
local terms energy: -317.606632
where:
bonds (distance) C4'-P energy: -49.735
bonds (distance) P-C4' energy: -57.407
flat angles C4'-P-C4' energy: -71.902
flat angles P-C4'-P energy: -49.511
tors. eta vs tors. theta energy: -89.052
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -880.935497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.935497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.407863 (E_RNA)
where:
Base-Base interactions energy: -603.151
where: short stacking energy: -244.540
Base-Backbone interact. energy: 3.116
local terms energy: -281.372837
where:
bonds (distance) C4'-P energy: -53.341
bonds (distance) P-C4' energy: -62.536
flat angles C4'-P-C4' energy: -70.918
flat angles P-C4'-P energy: -42.592
tors. eta vs tors. theta energy: -51.985
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -828.466322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.466322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.966060 (E_RNA)
where:
Base-Base interactions energy: -561.745
where: short stacking energy: -236.424
Base-Backbone interact. energy: -0.115
local terms energy: -267.106154
where:
bonds (distance) C4'-P energy: -44.962
bonds (distance) P-C4' energy: -52.032
flat angles C4'-P-C4' energy: -74.782
flat angles P-C4'-P energy: -49.163
tors. eta vs tors. theta energy: -46.166
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: 9, replica: 2
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -762.518060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.518060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.969789 (E_RNA)
where:
Base-Base interactions energy: -514.885
where: short stacking energy: -221.758
Base-Backbone interact. energy: -2.232
local terms energy: -246.852619
where:
bonds (distance) C4'-P energy: -48.867
bonds (distance) P-C4' energy: -60.660
flat angles C4'-P-C4' energy: -59.127
flat angles P-C4'-P energy: -32.155
tors. eta vs tors. theta energy: -46.043
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -743.189218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.189218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.759952 (E_RNA)
where:
Base-Base interactions energy: -507.085
where: short stacking energy: -199.292
Base-Backbone interact. energy: -1.728
local terms energy: -234.946655
where:
bonds (distance) C4'-P energy: -47.053
bonds (distance) P-C4' energy: -51.101
flat angles C4'-P-C4' energy: -54.662
flat angles P-C4'-P energy: -43.454
tors. eta vs tors. theta energy: -38.677
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -1234.094192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.094192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.189001 (E_RNA)
where:
Base-Base interactions energy: -849.139
where: short stacking energy: -399.201
Base-Backbone interact. energy: -1.894
local terms energy: -384.155902
where:
bonds (distance) C4'-P energy: -66.191
bonds (distance) P-C4' energy: -72.398
flat angles C4'-P-C4' energy: -82.195
flat angles P-C4'-P energy: -49.142
tors. eta vs tors. theta energy: -114.229
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -1157.825504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.825504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.009706 (E_RNA)
where:
Base-Base interactions energy: -784.046
where: short stacking energy: -357.507
Base-Backbone interact. energy: -0.037
local terms energy: -373.927289
where:
bonds (distance) C4'-P energy: -64.579
bonds (distance) P-C4' energy: -69.096
flat angles C4'-P-C4' energy: -83.531
flat angles P-C4'-P energy: -50.547
tors. eta vs tors. theta energy: -106.175
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -1108.079682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.079682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.756561 (E_RNA)
where:
Base-Base interactions energy: -749.103
where: short stacking energy: -350.998
Base-Backbone interact. energy: -0.605
local terms energy: -359.048967
where:
bonds (distance) C4'-P energy: -64.534
bonds (distance) P-C4' energy: -65.650
flat angles C4'-P-C4' energy: -75.650
flat angles P-C4'-P energy: -51.970
tors. eta vs tors. theta energy: -101.244
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -1107.709940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.709940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.202448 (E_RNA)
where:
Base-Base interactions energy: -760.817
where: short stacking energy: -331.821
Base-Backbone interact. energy: -0.467
local terms energy: -346.918462
where:
bonds (distance) C4'-P energy: -71.368
bonds (distance) P-C4' energy: -59.043
flat angles C4'-P-C4' energy: -68.768
flat angles P-C4'-P energy: -48.687
tors. eta vs tors. theta energy: -99.052
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: 5, replica: 9
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -1073.273460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.273460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.818105 (E_RNA)
where:
Base-Base interactions energy: -720.270
where: short stacking energy: -337.973
Base-Backbone interact. energy: -0.754
local terms energy: -352.793966
where:
bonds (distance) C4'-P energy: -52.606
bonds (distance) P-C4' energy: -66.461
flat angles C4'-P-C4' energy: -71.133
flat angles P-C4'-P energy: -53.313
tors. eta vs tors. theta energy: -109.282
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: 6, replica: 1
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -960.237433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.237433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.776895 (E_RNA)
where:
Base-Base interactions energy: -652.400
where: short stacking energy: -269.045
Base-Backbone interact. energy: -1.757
local terms energy: -306.620137
where:
bonds (distance) C4'-P energy: -59.118
bonds (distance) P-C4' energy: -62.176
flat angles C4'-P-C4' energy: -59.811
flat angles P-C4'-P energy: -51.590
tors. eta vs tors. theta energy: -73.926
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: 4
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -986.717319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.717319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.466236 (E_RNA)
where:
Base-Base interactions energy: -687.859
where: short stacking energy: -300.347
Base-Backbone interact. energy: 1.036
local terms energy: -300.642933
where:
bonds (distance) C4'-P energy: -59.544
bonds (distance) P-C4' energy: -51.435
flat angles C4'-P-C4' energy: -66.378
flat angles P-C4'-P energy: -41.475
tors. eta vs tors. theta energy: -81.811
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: 8, replica: 8
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -808.589706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.589706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.381608 (E_RNA)
where:
Base-Base interactions energy: -547.466
where: short stacking energy: -227.592
Base-Backbone interact. energy: 1.136
local terms energy: -263.051570
where:
bonds (distance) C4'-P energy: -58.646
bonds (distance) P-C4' energy: -57.959
flat angles C4'-P-C4' energy: -60.397
flat angles P-C4'-P energy: -33.178
tors. eta vs tors. theta energy: -52.872
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -741.992676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.992676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.211805 (E_RNA)
where:
Base-Base interactions energy: -504.390
where: short stacking energy: -211.769
Base-Backbone interact. energy: -0.774
local terms energy: -238.047668
where:
bonds (distance) C4'-P energy: -41.486
bonds (distance) P-C4' energy: -55.201
flat angles C4'-P-C4' energy: -56.164
flat angles P-C4'-P energy: -39.617
tors. eta vs tors. theta energy: -45.580
Dist. restrs. and SS energy: 1.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -758.618856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.618856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.713577 (E_RNA)
where:
Base-Base interactions energy: -505.201
where: short stacking energy: -224.687
Base-Backbone interact. energy: -1.448
local terms energy: -254.064108
where:
bonds (distance) C4'-P energy: -46.688
bonds (distance) P-C4' energy: -58.788
flat angles C4'-P-C4' energy: -60.123
flat angles P-C4'-P energy: -37.636
tors. eta vs tors. theta energy: -50.830
Dist. restrs. and SS energy: 2.095 (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: 3
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -1225.640081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.640081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.892035 (E_RNA)
where:
Base-Base interactions energy: -836.211
where: short stacking energy: -387.222
Base-Backbone interact. energy: 0.970
local terms energy: -390.651168
where:
bonds (distance) C4'-P energy: -69.216
bonds (distance) P-C4' energy: -70.773
flat angles C4'-P-C4' energy: -82.244
flat angles P-C4'-P energy: -51.923
tors. eta vs tors. theta energy: -116.495
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -1177.840370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.840370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.686454 (E_RNA)
where:
Base-Base interactions energy: -787.193
where: short stacking energy: -361.590
Base-Backbone interact. energy: -2.681
local terms energy: -388.811968
where:
bonds (distance) C4'-P energy: -72.206
bonds (distance) P-C4' energy: -78.135
flat angles C4'-P-C4' energy: -74.063
flat angles P-C4'-P energy: -55.764
tors. eta vs tors. theta energy: -108.644
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: 7
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -1145.124184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.124184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.359182 (E_RNA)
where:
Base-Base interactions energy: -789.709
where: short stacking energy: -331.439
Base-Backbone interact. energy: -1.124
local terms energy: -354.526086
where:
bonds (distance) C4'-P energy: -60.304
bonds (distance) P-C4' energy: -69.686
flat angles C4'-P-C4' energy: -84.303
flat angles P-C4'-P energy: -48.488
tors. eta vs tors. theta energy: -91.745
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -1109.633721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.633721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.051670 (E_RNA)
where:
Base-Base interactions energy: -740.339
where: short stacking energy: -323.568
Base-Backbone interact. energy: -2.649
local terms energy: -367.063350
where:
bonds (distance) C4'-P energy: -64.848
bonds (distance) P-C4' energy: -74.624
flat angles C4'-P-C4' energy: -80.501
flat angles P-C4'-P energy: -52.375
tors. eta vs tors. theta energy: -94.716
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -1082.474193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.474193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.959786 (E_RNA)
where:
Base-Base interactions energy: -744.907
where: short stacking energy: -342.061
Base-Backbone interact. energy: -1.296
local terms energy: -336.756890
where:
bonds (distance) C4'-P energy: -68.484
bonds (distance) P-C4' energy: -50.936
flat angles C4'-P-C4' energy: -68.521
flat angles P-C4'-P energy: -46.616
tors. eta vs tors. theta energy: -102.200
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -901.728084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.728084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.403442 (E_RNA)
where:
Base-Base interactions energy: -604.057
where: short stacking energy: -255.354
Base-Backbone interact. energy: -1.413
local terms energy: -296.933462
where:
bonds (distance) C4'-P energy: -61.509
bonds (distance) P-C4' energy: -70.322
flat angles C4'-P-C4' energy: -53.253
flat angles P-C4'-P energy: -39.616
tors. eta vs tors. theta energy: -72.234
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: 7, replica: 4
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -1003.254407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.254407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.926430 (E_RNA)
where:
Base-Base interactions energy: -688.999
where: short stacking energy: -296.251
Base-Backbone interact. energy: -1.353
local terms energy: -313.574262
where:
bonds (distance) C4'-P energy: -63.904
bonds (distance) P-C4' energy: -54.181
flat angles C4'-P-C4' energy: -69.707
flat angles P-C4'-P energy: -43.716
tors. eta vs tors. theta energy: -82.065
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: 8, replica: 8
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -832.778347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.778347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.937284 (E_RNA)
where:
Base-Base interactions energy: -543.875
where: short stacking energy: -204.220
Base-Backbone interact. energy: -1.501
local terms energy: -288.561932
where:
bonds (distance) C4'-P energy: -57.756
bonds (distance) P-C4' energy: -72.357
flat angles C4'-P-C4' energy: -64.183
flat angles P-C4'-P energy: -37.059
tors. eta vs tors. theta energy: -57.206
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: 9, replica: 2
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -781.311368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.311368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.383194 (E_RNA)
where:
Base-Base interactions energy: -514.197
where: short stacking energy: -203.677
Base-Backbone interact. energy: 0.450
local terms energy: -268.635575
where:
bonds (distance) C4'-P energy: -47.928
bonds (distance) P-C4' energy: -75.434
flat angles C4'-P-C4' energy: -59.624
flat angles P-C4'-P energy: -35.720
tors. eta vs tors. theta energy: -49.930
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: 10, replica: 5
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -720.523209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.523209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.263288 (E_RNA)
where:
Base-Base interactions energy: -490.860
where: short stacking energy: -205.747
Base-Backbone interact. energy: -1.197
local terms energy: -229.206572
where:
bonds (distance) C4'-P energy: -49.338
bonds (distance) P-C4' energy: -56.932
flat angles C4'-P-C4' energy: -48.525
flat angles P-C4'-P energy: -28.040
tors. eta vs tors. theta energy: -46.372
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: 1, replica: 3
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -1200.907694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.907694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.634560 (E_RNA)
where:
Base-Base interactions energy: -829.751
where: short stacking energy: -375.807
Base-Backbone interact. energy: -1.337
local terms energy: -370.546616
where:
bonds (distance) C4'-P energy: -69.859
bonds (distance) P-C4' energy: -66.862
flat angles C4'-P-C4' energy: -75.838
flat angles P-C4'-P energy: -44.432
tors. eta vs tors. theta energy: -113.556
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: 7
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -1167.384632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.384632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.325325 (E_RNA)
where:
Base-Base interactions energy: -812.102
where: short stacking energy: -346.853
Base-Backbone interact. energy: -2.016
local terms energy: -354.207354
where:
bonds (distance) C4'-P energy: -73.174
bonds (distance) P-C4' energy: -68.390
flat angles C4'-P-C4' energy: -75.595
flat angles P-C4'-P energy: -46.288
tors. eta vs tors. theta energy: -90.761
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -1127.410773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.410773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.644494 (E_RNA)
where:
Base-Base interactions energy: -778.221
where: short stacking energy: -332.421
Base-Backbone interact. energy: -0.869
local terms energy: -348.554689
where:
bonds (distance) C4'-P energy: -66.549
bonds (distance) P-C4' energy: -61.221
flat angles C4'-P-C4' energy: -74.053
flat angles P-C4'-P energy: -48.209
tors. eta vs tors. theta energy: -98.522
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -1136.251771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.251771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.593265 (E_RNA)
where:
Base-Base interactions energy: -767.917
where: short stacking energy: -356.116
Base-Backbone interact. energy: -0.278
local terms energy: -368.398785
where:
bonds (distance) C4'-P energy: -65.450
bonds (distance) P-C4' energy: -74.079
flat angles C4'-P-C4' energy: -72.791
flat angles P-C4'-P energy: -47.732
tors. eta vs tors. theta energy: -108.347
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -1057.308025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.308025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.704693 (E_RNA)
where:
Base-Base interactions energy: -739.285
where: short stacking energy: -306.046
Base-Backbone interact. energy: 0.053
local terms energy: -319.472648
where:
bonds (distance) C4'-P energy: -57.974
bonds (distance) P-C4' energy: -54.413
flat angles C4'-P-C4' energy: -63.062
flat angles P-C4'-P energy: -52.882
tors. eta vs tors. theta energy: -91.142
Dist. restrs. and SS energy: 1.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -997.111474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.111474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.892814 (E_RNA)
where:
Base-Base interactions energy: -677.377
where: short stacking energy: -284.514
Base-Backbone interact. energy: -0.862
local terms energy: -320.654342
where:
bonds (distance) C4'-P energy: -59.927
bonds (distance) P-C4' energy: -57.892
flat angles C4'-P-C4' energy: -78.719
flat angles P-C4'-P energy: -40.617
tors. eta vs tors. theta energy: -83.499
Dist. restrs. and SS energy: 1.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -883.536228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.536228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.713982 (E_RNA)
where:
Base-Base interactions energy: -622.430
where: short stacking energy: -263.779
Base-Backbone interact. energy: 2.274
local terms energy: -263.558436
where:
bonds (distance) C4'-P energy: -52.359
bonds (distance) P-C4' energy: -53.988
flat angles C4'-P-C4' energy: -59.426
flat angles P-C4'-P energy: -36.679
tors. eta vs tors. theta energy: -61.107
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -842.992342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.992342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.553234 (E_RNA)
where:
Base-Base interactions energy: -582.129
where: short stacking energy: -243.887
Base-Backbone interact. energy: -1.241
local terms energy: -260.183443
where:
bonds (distance) C4'-P energy: -44.356
bonds (distance) P-C4' energy: -58.449
flat angles C4'-P-C4' energy: -61.991
flat angles P-C4'-P energy: -38.623
tors. eta vs tors. theta energy: -56.764
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: 9, replica: 2
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -771.561109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.561109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.593599 (E_RNA)
where:
Base-Base interactions energy: -507.379
where: short stacking energy: -210.303
Base-Backbone interact. energy: -1.164
local terms energy: -264.050452
where:
bonds (distance) C4'-P energy: -58.205
bonds (distance) P-C4' energy: -63.330
flat angles C4'-P-C4' energy: -56.772
flat angles P-C4'-P energy: -44.554
tors. eta vs tors. theta energy: -41.190
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: 10, replica: 5
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -725.076805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.076805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.564243 (E_RNA)
where:
Base-Base interactions energy: -473.094
where: short stacking energy: -191.993
Base-Backbone interact. energy: -0.196
local terms energy: -252.274238
where:
bonds (distance) C4'-P energy: -51.747
bonds (distance) P-C4' energy: -64.903
flat angles C4'-P-C4' energy: -51.455
flat angles P-C4'-P energy: -41.093
tors. eta vs tors. theta energy: -43.076
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -1216.659564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.659564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.493971 (E_RNA)
where:
Base-Base interactions energy: -818.473
where: short stacking energy: -389.781
Base-Backbone interact. energy: -0.478
local terms energy: -398.543008
where:
bonds (distance) C4'-P energy: -67.259
bonds (distance) P-C4' energy: -77.698
flat angles C4'-P-C4' energy: -81.594
flat angles P-C4'-P energy: -53.249
tors. eta vs tors. theta energy: -118.743
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: 2, replica: 7
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -1153.227857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.227857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.600487 (E_RNA)
where:
Base-Base interactions energy: -781.657
where: short stacking energy: -350.728
Base-Backbone interact. energy: -1.447
local terms energy: -370.496011
where:
bonds (distance) C4'-P energy: -65.027
bonds (distance) P-C4' energy: -66.655
flat angles C4'-P-C4' energy: -79.514
flat angles P-C4'-P energy: -52.497
tors. eta vs tors. theta energy: -106.804
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -1125.450474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.450474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.146863 (E_RNA)
where:
Base-Base interactions energy: -763.372
where: short stacking energy: -331.817
Base-Backbone interact. energy: -0.862
local terms energy: -361.913268
where:
bonds (distance) C4'-P energy: -62.918
bonds (distance) P-C4' energy: -67.010
flat angles C4'-P-C4' energy: -75.355
flat angles P-C4'-P energy: -53.104
tors. eta vs tors. theta energy: -103.527
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -1125.331485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.331485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.003760 (E_RNA)
where:
Base-Base interactions energy: -763.629
where: short stacking energy: -345.915
Base-Backbone interact. energy: -0.962
local terms energy: -361.412156
where:
bonds (distance) C4'-P energy: -61.402
bonds (distance) P-C4' energy: -63.404
flat angles C4'-P-C4' energy: -77.103
flat angles P-C4'-P energy: -51.137
tors. eta vs tors. theta energy: -108.367
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: 5, replica: 6
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -1068.030066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.030066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.846448 (E_RNA)
where:
Base-Base interactions energy: -713.121
where: short stacking energy: -333.568
Base-Backbone interact. energy: 0.269
local terms energy: -357.994609
where:
bonds (distance) C4'-P energy: -70.053
bonds (distance) P-C4' energy: -66.110
flat angles C4'-P-C4' energy: -73.173
flat angles P-C4'-P energy: -51.096
tors. eta vs tors. theta energy: -97.563
Dist. restrs. and SS energy: 2.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -959.279701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.279701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.680350 (E_RNA)
where:
Base-Base interactions energy: -636.359
where: short stacking energy: -263.687
Base-Backbone interact. energy: -1.060
local terms energy: -325.260715
where:
bonds (distance) C4'-P energy: -62.685
bonds (distance) P-C4' energy: -74.220
flat angles C4'-P-C4' energy: -73.663
flat angles P-C4'-P energy: -37.407
tors. eta vs tors. theta energy: -77.285
Dist. restrs. and SS energy: 3.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -929.838241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.838241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.484923 (E_RNA)
where:
Base-Base interactions energy: -628.933
where: short stacking energy: -280.948
Base-Backbone interact. energy: -1.250
local terms energy: -300.301716
where:
bonds (distance) C4'-P energy: -47.358
bonds (distance) P-C4' energy: -62.169
flat angles C4'-P-C4' energy: -62.512
flat angles P-C4'-P energy: -50.697
tors. eta vs tors. theta energy: -77.567
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -898.982987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.982987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.505640 (E_RNA)
where:
Base-Base interactions energy: -629.207
where: short stacking energy: -270.620
Base-Backbone interact. energy: 0.110
local terms energy: -270.408642
where:
bonds (distance) C4'-P energy: -54.143
bonds (distance) P-C4' energy: -62.102
flat angles C4'-P-C4' energy: -62.436
flat angles P-C4'-P energy: -32.783
tors. eta vs tors. theta energy: -58.945
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: 9, replica: 2
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -782.463733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.463733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.428351 (E_RNA)
where:
Base-Base interactions energy: -514.704
where: short stacking energy: -227.598
Base-Backbone interact. energy: -1.868
local terms energy: -267.856638
where:
bonds (distance) C4'-P energy: -57.269
bonds (distance) P-C4' energy: -54.023
flat angles C4'-P-C4' energy: -69.490
flat angles P-C4'-P energy: -34.627
tors. eta vs tors. theta energy: -52.448
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: 10, replica: 5
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -724.306973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.306973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.491037 (E_RNA)
where:
Base-Base interactions energy: -495.400
where: short stacking energy: -203.569
Base-Backbone interact. energy: -1.153
local terms energy: -228.937806
where:
bonds (distance) C4'-P energy: -47.548
bonds (distance) P-C4' energy: -50.318
flat angles C4'-P-C4' energy: -57.274
flat angles P-C4'-P energy: -30.813
tors. eta vs tors. theta energy: -42.985
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: 1, replica: 3
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -1208.723440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.723440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.139079 (E_RNA)
where:
Base-Base interactions energy: -810.387
where: short stacking energy: -385.954
Base-Backbone interact. energy: -0.678
local terms energy: -398.074432
where:
bonds (distance) C4'-P energy: -63.733
bonds (distance) P-C4' energy: -78.002
flat angles C4'-P-C4' energy: -83.588
flat angles P-C4'-P energy: -55.420
tors. eta vs tors. theta energy: -117.332
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: 2, replica: 10
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -1178.731950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.731950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.713122 (E_RNA)
where:
Base-Base interactions energy: -811.451
where: short stacking energy: -356.576
Base-Backbone interact. energy: -1.492
local terms energy: -366.769605
where:
bonds (distance) C4'-P energy: -61.299
bonds (distance) P-C4' energy: -66.598
flat angles C4'-P-C4' energy: -83.224
flat angles P-C4'-P energy: -48.813
tors. eta vs tors. theta energy: -106.835
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -1155.836095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.836095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.314717 (E_RNA)
where:
Base-Base interactions energy: -790.965
where: short stacking energy: -350.854
Base-Backbone interact. energy: -1.232
local terms energy: -364.117090
where:
bonds (distance) C4'-P energy: -68.299
bonds (distance) P-C4' energy: -70.244
flat angles C4'-P-C4' energy: -75.907
flat angles P-C4'-P energy: -52.504
tors. eta vs tors. theta energy: -97.163
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: 4, replica: 6
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -1075.326842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.326842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.821066 (E_RNA)
where:
Base-Base interactions energy: -716.696
where: short stacking energy: -315.996
Base-Backbone interact. energy: -0.344
local terms energy: -358.781690
where:
bonds (distance) C4'-P energy: -61.507
bonds (distance) P-C4' energy: -67.230
flat angles C4'-P-C4' energy: -78.827
flat angles P-C4'-P energy: -50.260
tors. eta vs tors. theta energy: -100.957
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: 5, replica: 9
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -1089.173144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.173144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.947517 (E_RNA)
where:
Base-Base interactions energy: -756.437
where: short stacking energy: -349.826
Base-Backbone interact. energy: -0.838
local terms energy: -332.672426
where:
bonds (distance) C4'-P energy: -44.381
bonds (distance) P-C4' energy: -67.577
flat angles C4'-P-C4' energy: -68.975
flat angles P-C4'-P energy: -44.139
tors. eta vs tors. theta energy: -107.600
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: 6, replica: 4
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -947.674503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.674503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.131368 (E_RNA)
where:
Base-Base interactions energy: -645.222
where: short stacking energy: -271.586
Base-Backbone interact. energy: 3.681
local terms energy: -306.590872
where:
bonds (distance) C4'-P energy: -57.406
bonds (distance) P-C4' energy: -59.292
flat angles C4'-P-C4' energy: -62.421
flat angles P-C4'-P energy: -58.204
tors. eta vs tors. theta energy: -69.269
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -932.965260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.965260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.336855 (E_RNA)
where:
Base-Base interactions energy: -634.131
where: short stacking energy: -273.886
Base-Backbone interact. energy: -0.895
local terms energy: -298.310184
where:
bonds (distance) C4'-P energy: -59.493
bonds (distance) P-C4' energy: -58.660
flat angles C4'-P-C4' energy: -71.967
flat angles P-C4'-P energy: -33.317
tors. eta vs tors. theta energy: -74.873
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -891.568325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.568325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.055136 (E_RNA)
where:
Base-Base interactions energy: -612.507
where: short stacking energy: -268.098
Base-Backbone interact. energy: -0.593
local terms energy: -278.955774
where:
bonds (distance) C4'-P energy: -58.385
bonds (distance) P-C4' energy: -58.299
flat angles C4'-P-C4' energy: -58.590
flat angles P-C4'-P energy: -37.500
tors. eta vs tors. theta energy: -66.182
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -785.924901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.924901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.224850 (E_RNA)
where:
Base-Base interactions energy: -523.623
where: short stacking energy: -223.608
Base-Backbone interact. energy: 0.678
local terms energy: -263.279631
where:
bonds (distance) C4'-P energy: -53.055
bonds (distance) P-C4' energy: -64.504
flat angles C4'-P-C4' energy: -67.706
flat angles P-C4'-P energy: -27.912
tors. eta vs tors. theta energy: -50.103
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: 10, replica: 5
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -739.499483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.499483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.353414 (E_RNA)
where:
Base-Base interactions energy: -477.614
where: short stacking energy: -197.824
Base-Backbone interact. energy: 2.009
local terms energy: -264.748579
where:
bonds (distance) C4'-P energy: -49.812
bonds (distance) P-C4' energy: -69.669
flat angles C4'-P-C4' energy: -65.529
flat angles P-C4'-P energy: -35.094
tors. eta vs tors. theta energy: -44.643
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: 1, replica: 10
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -1187.791816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.791816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.952024 (E_RNA)
where:
Base-Base interactions energy: -819.872
where: short stacking energy: -367.065
Base-Backbone interact. energy: -0.312
local terms energy: -367.768057
where:
bonds (distance) C4'-P energy: -71.933
bonds (distance) P-C4' energy: -64.472
flat angles C4'-P-C4' energy: -73.296
flat angles P-C4'-P energy: -53.955
tors. eta vs tors. theta energy: -104.112
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -1196.797061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.797061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.466911 (E_RNA)
where:
Base-Base interactions energy: -824.127
where: short stacking energy: -375.587
Base-Backbone interact. energy: -0.620
local terms energy: -372.719648
where:
bonds (distance) C4'-P energy: -63.169
bonds (distance) P-C4' energy: -58.807
flat angles C4'-P-C4' energy: -80.003
flat angles P-C4'-P energy: -56.921
tors. eta vs tors. theta energy: -113.819
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -1131.989152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.989152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.586190 (E_RNA)
where:
Base-Base interactions energy: -781.228
where: short stacking energy: -347.769
Base-Backbone interact. energy: -1.246
local terms energy: -350.111960
where:
bonds (distance) C4'-P energy: -57.435
bonds (distance) P-C4' energy: -70.944
flat angles C4'-P-C4' energy: -70.761
flat angles P-C4'-P energy: -56.347
tors. eta vs tors. theta energy: -94.624
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -1087.891021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.891021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.947008 (E_RNA)
where:
Base-Base interactions energy: -742.826
where: short stacking energy: -316.308
Base-Backbone interact. energy: -0.413
local terms energy: -345.708336
where:
bonds (distance) C4'-P energy: -68.529
bonds (distance) P-C4' energy: -66.251
flat angles C4'-P-C4' energy: -75.080
flat angles P-C4'-P energy: -46.383
tors. eta vs tors. theta energy: -89.465
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -1084.297915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.297915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.820522 (E_RNA)
where:
Base-Base interactions energy: -732.183
where: short stacking energy: -334.110
Base-Backbone interact. energy: -0.794
local terms energy: -352.843339
where:
bonds (distance) C4'-P energy: -55.356
bonds (distance) P-C4' energy: -71.845
flat angles C4'-P-C4' energy: -69.320
flat angles P-C4'-P energy: -55.833
tors. eta vs tors. theta energy: -100.490
Dist. restrs. and SS energy: 1.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -938.960651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.960651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.199546 (E_RNA)
where:
Base-Base interactions energy: -633.973
where: short stacking energy: -269.246
Base-Backbone interact. energy: 0.830
local terms energy: -307.056995
where:
bonds (distance) C4'-P energy: -65.856
bonds (distance) P-C4' energy: -60.122
flat angles C4'-P-C4' energy: -66.723
flat angles P-C4'-P energy: -39.958
tors. eta vs tors. theta energy: -74.398
Dist. restrs. and SS energy: 1.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -916.748344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.748344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.654454 (E_RNA)
where:
Base-Base interactions energy: -617.075
where: short stacking energy: -279.727
Base-Backbone interact. energy: 0.799
local terms energy: -301.378382
where:
bonds (distance) C4'-P energy: -63.606
bonds (distance) P-C4' energy: -50.987
flat angles C4'-P-C4' energy: -61.375
flat angles P-C4'-P energy: -53.632
tors. eta vs tors. theta energy: -71.778
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: 8, replica: 1
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -840.702341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.702341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.278061 (E_RNA)
where:
Base-Base interactions energy: -571.802
where: short stacking energy: -237.001
Base-Backbone interact. energy: -1.491
local terms energy: -267.985395
where:
bonds (distance) C4'-P energy: -52.783
bonds (distance) P-C4' energy: -57.202
flat angles C4'-P-C4' energy: -56.257
flat angles P-C4'-P energy: -37.519
tors. eta vs tors. theta energy: -64.224
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: 9, replica: 2
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -776.295750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.295750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.418579 (E_RNA)
where:
Base-Base interactions energy: -517.467
where: short stacking energy: -225.857
Base-Backbone interact. energy: -0.870
local terms energy: -259.082223
where:
bonds (distance) C4'-P energy: -45.338
bonds (distance) P-C4' energy: -48.266
flat angles C4'-P-C4' energy: -76.537
flat angles P-C4'-P energy: -30.402
tors. eta vs tors. theta energy: -58.538
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: 10, replica: 5
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -715.181168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.181168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.930305 (E_RNA)
where:
Base-Base interactions energy: -490.307
where: short stacking energy: -196.778
Base-Backbone interact. energy: -1.571
local terms energy: -224.052337
where:
bonds (distance) C4'-P energy: -45.548
bonds (distance) P-C4' energy: -52.601
flat angles C4'-P-C4' energy: -48.926
flat angles P-C4'-P energy: -41.287
tors. eta vs tors. theta energy: -35.690
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: 1, replica: 10
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -1193.444928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.444928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.837703 (E_RNA)
where:
Base-Base interactions energy: -807.265
where: short stacking energy: -368.330
Base-Backbone interact. energy: -0.928
local terms energy: -385.644493
where:
bonds (distance) C4'-P energy: -64.428
bonds (distance) P-C4' energy: -78.880
flat angles C4'-P-C4' energy: -78.692
flat angles P-C4'-P energy: -54.549
tors. eta vs tors. theta energy: -109.096
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: 3
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -1203.888140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.888140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.419334 (E_RNA)
where:
Base-Base interactions energy: -824.209
where: short stacking energy: -371.439
Base-Backbone interact. energy: 0.251
local terms energy: -380.461869
where:
bonds (distance) C4'-P energy: -71.658
bonds (distance) P-C4' energy: -59.950
flat angles C4'-P-C4' energy: -75.493
flat angles P-C4'-P energy: -54.005
tors. eta vs tors. theta energy: -119.356
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: 7
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -1125.671444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.671444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.100980 (E_RNA)
where:
Base-Base interactions energy: -775.927
where: short stacking energy: -337.073
Base-Backbone interact. energy: 0.782
local terms energy: -350.956036
where:
bonds (distance) C4'-P energy: -59.171
bonds (distance) P-C4' energy: -67.763
flat angles C4'-P-C4' energy: -82.514
flat angles P-C4'-P energy: -47.768
tors. eta vs tors. theta energy: -93.739
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -1105.902794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.902794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.272165 (E_RNA)
where:
Base-Base interactions energy: -746.715
where: short stacking energy: -339.787
Base-Backbone interact. energy: -0.151
local terms energy: -360.406619
where:
bonds (distance) C4'-P energy: -60.782
bonds (distance) P-C4' energy: -67.811
flat angles C4'-P-C4' energy: -80.645
flat angles P-C4'-P energy: -46.387
tors. eta vs tors. theta energy: -104.781
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -1024.694369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.694369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.619845 (E_RNA)
where:
Base-Base interactions energy: -691.140
where: short stacking energy: -315.028
Base-Backbone interact. energy: 0.733
local terms energy: -335.212133
where:
bonds (distance) C4'-P energy: -64.619
bonds (distance) P-C4' energy: -60.170
flat angles C4'-P-C4' energy: -74.422
flat angles P-C4'-P energy: -45.205
tors. eta vs tors. theta energy: -90.795
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: 8
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -944.774220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.774220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.345212 (E_RNA)
where:
Base-Base interactions energy: -633.779
where: short stacking energy: -248.255
Base-Backbone interact. energy: -1.459
local terms energy: -310.107557
where:
bonds (distance) C4'-P energy: -74.810
bonds (distance) P-C4' energy: -46.371
flat angles C4'-P-C4' energy: -74.726
flat angles P-C4'-P energy: -44.493
tors. eta vs tors. theta energy: -69.707
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -903.592312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.592312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.652445 (E_RNA)
where:
Base-Base interactions energy: -606.849
where: short stacking energy: -252.806
Base-Backbone interact. energy: 5.205
local terms energy: -303.008659
where:
bonds (distance) C4'-P energy: -59.206
bonds (distance) P-C4' energy: -67.908
flat angles C4'-P-C4' energy: -74.182
flat angles P-C4'-P energy: -39.789
tors. eta vs tors. theta energy: -61.924
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -849.786646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.786646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.859973 (E_RNA)
where:
Base-Base interactions energy: -581.681
where: short stacking energy: -249.394
Base-Backbone interact. energy: -0.652
local terms energy: -268.527064
where:
bonds (distance) C4'-P energy: -43.561
bonds (distance) P-C4' energy: -57.914
flat angles C4'-P-C4' energy: -65.467
flat angles P-C4'-P energy: -42.438
tors. eta vs tors. theta energy: -59.148
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -820.891445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.891445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.522522 (E_RNA)
where:
Base-Base interactions energy: -554.982
where: short stacking energy: -234.146
Base-Backbone interact. energy: 1.789
local terms energy: -268.328878
where:
bonds (distance) C4'-P energy: -52.533
bonds (distance) P-C4' energy: -67.794
flat angles C4'-P-C4' energy: -50.229
flat angles P-C4'-P energy: -49.942
tors. eta vs tors. theta energy: -47.830
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -742.711362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.711362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.989835 (E_RNA)
where:
Base-Base interactions energy: -462.485
where: short stacking energy: -195.415
Base-Backbone interact. energy: -2.531
local terms energy: -278.973460
where:
bonds (distance) C4'-P energy: -55.611
bonds (distance) P-C4' energy: -61.992
flat angles C4'-P-C4' energy: -64.464
flat angles P-C4'-P energy: -48.527
tors. eta vs tors. theta energy: -48.379
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -1190.518982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.518982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.957778 (E_RNA)
where:
Base-Base interactions energy: -805.546
where: short stacking energy: -359.041
Base-Backbone interact. energy: 0.334
local terms energy: -385.745930
where:
bonds (distance) C4'-P energy: -59.893
bonds (distance) P-C4' energy: -76.914
flat angles C4'-P-C4' energy: -85.853
flat angles P-C4'-P energy: -52.131
tors. eta vs tors. theta energy: -110.955
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -1185.811115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.811115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.836839 (E_RNA)
where:
Base-Base interactions energy: -803.152
where: short stacking energy: -368.990
Base-Backbone interact. energy: -0.191
local terms energy: -383.494371
where:
bonds (distance) C4'-P energy: -75.243
bonds (distance) P-C4' energy: -61.686
flat angles C4'-P-C4' energy: -77.201
flat angles P-C4'-P energy: -50.930
tors. eta vs tors. theta energy: -118.435
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: 3, replica: 7
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -1130.099329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.099329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.856343 (E_RNA)
where:
Base-Base interactions energy: -781.244
where: short stacking energy: -348.238
Base-Backbone interact. energy: 0.581
local terms energy: -350.193389
where:
bonds (distance) C4'-P energy: -62.017
bonds (distance) P-C4' energy: -77.299
flat angles C4'-P-C4' energy: -69.163
flat angles P-C4'-P energy: -42.124
tors. eta vs tors. theta energy: -99.590
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: 4, replica: 9
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -1091.019716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.019716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.787846 (E_RNA)
where:
Base-Base interactions energy: -733.077
where: short stacking energy: -337.533
Base-Backbone interact. energy: -0.221
local terms energy: -358.489937
where:
bonds (distance) C4'-P energy: -59.688
bonds (distance) P-C4' energy: -66.997
flat angles C4'-P-C4' energy: -76.895
flat angles P-C4'-P energy: -50.685
tors. eta vs tors. theta energy: -104.225
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: 6
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -1060.744879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.744879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.274032 (E_RNA)
where:
Base-Base interactions energy: -724.249
where: short stacking energy: -319.698
Base-Backbone interact. energy: -0.864
local terms energy: -338.160834
where:
bonds (distance) C4'-P energy: -57.273
bonds (distance) P-C4' energy: -67.575
flat angles C4'-P-C4' energy: -69.865
flat angles P-C4'-P energy: -47.577
tors. eta vs tors. theta energy: -95.871
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: 6, replica: 8
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -967.319124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.319124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.805203 (E_RNA)
where:
Base-Base interactions energy: -659.093
where: short stacking energy: -285.566
Base-Backbone interact. energy: -1.183
local terms energy: -307.529081
where:
bonds (distance) C4'-P energy: -61.241
bonds (distance) P-C4' energy: -64.722
flat angles C4'-P-C4' energy: -67.811
flat angles P-C4'-P energy: -35.742
tors. eta vs tors. theta energy: -78.014
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: 7, replica: 4
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -924.321069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.321069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.481426 (E_RNA)
where:
Base-Base interactions energy: -640.548
where: short stacking energy: -286.736
Base-Backbone interact. energy: -3.424
local terms energy: -281.508833
where:
bonds (distance) C4'-P energy: -62.031
bonds (distance) P-C4' energy: -44.997
flat angles C4'-P-C4' energy: -51.657
flat angles P-C4'-P energy: -50.358
tors. eta vs tors. theta energy: -72.466
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -811.585186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.585186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.995850 (E_RNA)
where:
Base-Base interactions energy: -535.583
where: short stacking energy: -224.987
Base-Backbone interact. energy: 1.131
local terms energy: -277.544170
where:
bonds (distance) C4'-P energy: -51.694
bonds (distance) P-C4' energy: -66.049
flat angles C4'-P-C4' energy: -65.563
flat angles P-C4'-P energy: -41.043
tors. eta vs tors. theta energy: -53.196
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -791.970046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.970046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.425499 (E_RNA)
where:
Base-Base interactions energy: -548.677
where: short stacking energy: -205.402
Base-Backbone interact. energy: -1.009
local terms energy: -242.739357
where:
bonds (distance) C4'-P energy: -52.543
bonds (distance) P-C4' energy: -66.022
flat angles C4'-P-C4' energy: -60.409
flat angles P-C4'-P energy: -28.206
tors. eta vs tors. theta energy: -35.560
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -727.997261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.997261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.209809 (E_RNA)
where:
Base-Base interactions energy: -490.458
where: short stacking energy: -199.261
Base-Backbone interact. energy: -3.684
local terms energy: -237.068254
where:
bonds (distance) C4'-P energy: -54.209
bonds (distance) P-C4' energy: -48.928
flat angles C4'-P-C4' energy: -63.340
flat angles P-C4'-P energy: -27.811
tors. eta vs tors. theta energy: -42.781
Dist. restrs. and SS energy: 3.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -1193.642866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.642866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.065625 (E_RNA)
where:
Base-Base interactions energy: -805.123
where: short stacking energy: -357.096
Base-Backbone interact. energy: -2.292
local terms energy: -386.650771
where:
bonds (distance) C4'-P energy: -78.417
bonds (distance) P-C4' energy: -63.832
flat angles C4'-P-C4' energy: -81.037
flat angles P-C4'-P energy: -60.358
tors. eta vs tors. theta energy: -103.006
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: 3
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -1183.609796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.609796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.218919 (E_RNA)
where:
Base-Base interactions energy: -807.653
where: short stacking energy: -357.957
Base-Backbone interact. energy: 1.322
local terms energy: -377.888540
where:
bonds (distance) C4'-P energy: -62.245
bonds (distance) P-C4' energy: -70.951
flat angles C4'-P-C4' energy: -86.407
flat angles P-C4'-P energy: -55.629
tors. eta vs tors. theta energy: -102.656
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -1128.644489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.644489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.724926 (E_RNA)
where:
Base-Base interactions energy: -791.880
where: short stacking energy: -357.469
Base-Backbone interact. energy: -0.520
local terms energy: -336.325415
where:
bonds (distance) C4'-P energy: -63.704
bonds (distance) P-C4' energy: -64.942
flat angles C4'-P-C4' energy: -68.813
flat angles P-C4'-P energy: -34.312
tors. eta vs tors. theta energy: -104.554
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -1076.647047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.647047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.247612 (E_RNA)
where:
Base-Base interactions energy: -734.335
where: short stacking energy: -326.164
Base-Backbone interact. energy: -1.542
local terms energy: -341.370866
where:
bonds (distance) C4'-P energy: -69.483
bonds (distance) P-C4' energy: -56.116
flat angles C4'-P-C4' energy: -74.626
flat angles P-C4'-P energy: -37.839
tors. eta vs tors. theta energy: -103.308
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -1076.020636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.020636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.753987 (E_RNA)
where:
Base-Base interactions energy: -747.040
where: short stacking energy: -333.129
Base-Backbone interact. energy: -0.256
local terms energy: -330.457780
where:
bonds (distance) C4'-P energy: -36.646
bonds (distance) P-C4' energy: -76.762
flat angles C4'-P-C4' energy: -65.137
flat angles P-C4'-P energy: -45.566
tors. eta vs tors. theta energy: -106.347
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -988.710236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.710236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.245312 (E_RNA)
where:
Base-Base interactions energy: -673.668
where: short stacking energy: -303.066
Base-Backbone interact. energy: 2.610
local terms energy: -318.186858
where:
bonds (distance) C4'-P energy: -52.571
bonds (distance) P-C4' energy: -69.980
flat angles C4'-P-C4' energy: -75.767
flat angles P-C4'-P energy: -42.736
tors. eta vs tors. theta energy: -77.133
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: 7, replica: 8
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -928.327720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.327720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.337974 (E_RNA)
where:
Base-Base interactions energy: -630.053
where: short stacking energy: -286.879
Base-Backbone interact. energy: 3.877
local terms energy: -306.162253
where:
bonds (distance) C4'-P energy: -55.166
bonds (distance) P-C4' energy: -60.145
flat angles C4'-P-C4' energy: -67.559
flat angles P-C4'-P energy: -45.308
tors. eta vs tors. theta energy: -77.984
Dist. restrs. and SS energy: 4.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -823.305791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.305791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.852147 (E_RNA)
where:
Base-Base interactions energy: -539.510
where: short stacking energy: -223.607
Base-Backbone interact. energy: -1.193
local terms energy: -284.149388
where:
bonds (distance) C4'-P energy: -51.016
bonds (distance) P-C4' energy: -63.522
flat angles C4'-P-C4' energy: -68.173
flat angles P-C4'-P energy: -43.051
tors. eta vs tors. theta energy: -58.388
Dist. restrs. and SS energy: 1.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -806.714552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.714552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.591923 (E_RNA)
where:
Base-Base interactions energy: -558.112
where: short stacking energy: -239.816
Base-Backbone interact. energy: 0.200
local terms energy: -249.680450
where:
bonds (distance) C4'-P energy: -38.077
bonds (distance) P-C4' energy: -58.651
flat angles C4'-P-C4' energy: -61.266
flat angles P-C4'-P energy: -31.729
tors. eta vs tors. theta energy: -59.957
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: 10, replica: 5
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -695.846251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.846251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.712543 (E_RNA)
where:
Base-Base interactions energy: -456.515
where: short stacking energy: -180.606
Base-Backbone interact. energy: -1.658
local terms energy: -238.540128
where:
bonds (distance) C4'-P energy: -59.484
bonds (distance) P-C4' energy: -47.682
flat angles C4'-P-C4' energy: -66.242
flat angles P-C4'-P energy: -37.809
tors. eta vs tors. theta energy: -27.325
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -1199.938945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.938945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.525801 (E_RNA)
where:
Base-Base interactions energy: -817.783
where: short stacking energy: -368.939
Base-Backbone interact. energy: -0.788
local terms energy: -381.954582
where:
bonds (distance) C4'-P energy: -67.714
bonds (distance) P-C4' energy: -72.163
flat angles C4'-P-C4' energy: -78.947
flat angles P-C4'-P energy: -52.307
tors. eta vs tors. theta energy: -110.824
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: 3
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -1169.126199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.126199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.364606 (E_RNA)
where:
Base-Base interactions energy: -793.686
where: short stacking energy: -363.259
Base-Backbone interact. energy: -1.573
local terms energy: -374.104988
where:
bonds (distance) C4'-P energy: -70.873
bonds (distance) P-C4' energy: -69.180
flat angles C4'-P-C4' energy: -76.598
flat angles P-C4'-P energy: -49.439
tors. eta vs tors. theta energy: -108.015
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -1100.769799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.769799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.689604 (E_RNA)
where:
Base-Base interactions energy: -752.883
where: short stacking energy: -341.362
Base-Backbone interact. energy: 0.101
local terms energy: -348.907522
where:
bonds (distance) C4'-P energy: -65.135
bonds (distance) P-C4' energy: -64.241
flat angles C4'-P-C4' energy: -72.179
flat angles P-C4'-P energy: -48.202
tors. eta vs tors. theta energy: -99.151
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: 4, replica: 7
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -1097.047149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.047149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.057659 (E_RNA)
where:
Base-Base interactions energy: -760.084
where: short stacking energy: -336.048
Base-Backbone interact. energy: -0.227
local terms energy: -338.746608
where:
bonds (distance) C4'-P energy: -56.835
bonds (distance) P-C4' energy: -61.864
flat angles C4'-P-C4' energy: -78.640
flat angles P-C4'-P energy: -40.676
tors. eta vs tors. theta energy: -100.732
Dist. restrs. and SS energy: 2.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -1120.795124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.795124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.465360 (E_RNA)
where:
Base-Base interactions energy: -766.282
where: short stacking energy: -356.714
Base-Backbone interact. energy: 0.730
local terms energy: -355.914041
where:
bonds (distance) C4'-P energy: -65.276
bonds (distance) P-C4' energy: -58.397
flat angles C4'-P-C4' energy: -82.355
flat angles P-C4'-P energy: -43.624
tors. eta vs tors. theta energy: -106.262
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -945.762436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.762436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.509890 (E_RNA)
where:
Base-Base interactions energy: -662.554
where: short stacking energy: -271.368
Base-Backbone interact. energy: -1.178
local terms energy: -282.778668
where:
bonds (distance) C4'-P energy: -55.164
bonds (distance) P-C4' energy: -54.777
flat angles C4'-P-C4' energy: -58.682
flat angles P-C4'-P energy: -48.466
tors. eta vs tors. theta energy: -65.688
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -907.890366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.890366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.834028 (E_RNA)
where:
Base-Base interactions energy: -610.853
where: short stacking energy: -267.929
Base-Backbone interact. energy: -1.072
local terms energy: -296.908798
where:
bonds (distance) C4'-P energy: -52.322
bonds (distance) P-C4' energy: -59.522
flat angles C4'-P-C4' energy: -63.726
flat angles P-C4'-P energy: -52.944
tors. eta vs tors. theta energy: -68.395
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: 8, replica: 1
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -846.231600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.231600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.243137 (E_RNA)
where:
Base-Base interactions energy: -573.059
where: short stacking energy: -249.731
Base-Backbone interact. energy: -0.872
local terms energy: -273.312809
where:
bonds (distance) C4'-P energy: -52.601
bonds (distance) P-C4' energy: -42.803
flat angles C4'-P-C4' energy: -67.250
flat angles P-C4'-P energy: -45.784
tors. eta vs tors. theta energy: -64.875
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -800.139464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.139464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.609214 (E_RNA)
where:
Base-Base interactions energy: -553.675
where: short stacking energy: -213.936
Base-Backbone interact. energy: -1.190
local terms energy: -245.744169
where:
bonds (distance) C4'-P energy: -49.920
bonds (distance) P-C4' energy: -58.552
flat angles C4'-P-C4' energy: -64.522
flat angles P-C4'-P energy: -25.710
tors. eta vs tors. theta energy: -47.041
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -710.135609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.135609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.996666 (E_RNA)
where:
Base-Base interactions energy: -503.143
where: short stacking energy: -213.036
Base-Backbone interact. energy: -0.510
local terms energy: -212.344385
where:
bonds (distance) C4'-P energy: -44.603
bonds (distance) P-C4' energy: -57.197
flat angles C4'-P-C4' energy: -44.579
flat angles P-C4'-P energy: -27.009
tors. eta vs tors. theta energy: -38.957
Dist. restrs. and SS energy: 5.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -1199.617380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.617380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.151996 (E_RNA)
where:
Base-Base interactions energy: -829.987
where: short stacking energy: -366.670
Base-Backbone interact. energy: -0.869
local terms energy: -369.296127
where:
bonds (distance) C4'-P energy: -68.375
bonds (distance) P-C4' energy: -62.364
flat angles C4'-P-C4' energy: -73.780
flat angles P-C4'-P energy: -54.885
tors. eta vs tors. theta energy: -109.893
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -1183.230812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.230812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.502916 (E_RNA)
where:
Base-Base interactions energy: -794.668
where: short stacking energy: -367.166
Base-Backbone interact. energy: -2.069
local terms energy: -386.766326
where:
bonds (distance) C4'-P energy: -74.534
bonds (distance) P-C4' energy: -73.906
flat angles C4'-P-C4' energy: -76.049
flat angles P-C4'-P energy: -51.590
tors. eta vs tors. theta energy: -110.688
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -1111.309487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.309487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.336514 (E_RNA)
where:
Base-Base interactions energy: -759.033
where: short stacking energy: -334.553
Base-Backbone interact. energy: -0.062
local terms energy: -353.241217
where:
bonds (distance) C4'-P energy: -61.649
bonds (distance) P-C4' energy: -61.470
flat angles C4'-P-C4' energy: -77.604
flat angles P-C4'-P energy: -52.048
tors. eta vs tors. theta energy: -100.471
Dist. restrs. and SS energy: 1.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -1117.226824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.226824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.779903 (E_RNA)
where:
Base-Base interactions energy: -759.635
where: short stacking energy: -353.005
Base-Backbone interact. energy: -0.865
local terms energy: -357.279704
where:
bonds (distance) C4'-P energy: -66.856
bonds (distance) P-C4' energy: -63.805
flat angles C4'-P-C4' energy: -77.467
flat angles P-C4'-P energy: -39.628
tors. eta vs tors. theta energy: -109.523
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -1082.160641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.160641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.403907 (E_RNA)
where:
Base-Base interactions energy: -743.209
where: short stacking energy: -319.485
Base-Backbone interact. energy: 0.892
local terms energy: -340.086197
where:
bonds (distance) C4'-P energy: -67.010
bonds (distance) P-C4' energy: -65.754
flat angles C4'-P-C4' energy: -62.025
flat angles P-C4'-P energy: -53.153
tors. eta vs tors. theta energy: -92.145
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -934.983768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.983768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.133969 (E_RNA)
where:
Base-Base interactions energy: -630.027
where: short stacking energy: -277.360
Base-Backbone interact. energy: -1.300
local terms energy: -304.806814
where:
bonds (distance) C4'-P energy: -56.073
bonds (distance) P-C4' energy: -65.340
flat angles C4'-P-C4' energy: -56.924
flat angles P-C4'-P energy: -51.642
tors. eta vs tors. theta energy: -74.828
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: 4
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -985.545213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.545213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.807422 (E_RNA)
where:
Base-Base interactions energy: -698.528
where: short stacking energy: -304.678
Base-Backbone interact. energy: 0.259
local terms energy: -287.538661
where:
bonds (distance) C4'-P energy: -54.235
bonds (distance) P-C4' energy: -49.898
flat angles C4'-P-C4' energy: -66.252
flat angles P-C4'-P energy: -47.277
tors. eta vs tors. theta energy: -69.876
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -782.715252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.715252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.532445 (E_RNA)
where:
Base-Base interactions energy: -517.902
where: short stacking energy: -214.231
Base-Backbone interact. energy: -1.391
local terms energy: -264.239969
where:
bonds (distance) C4'-P energy: -64.267
bonds (distance) P-C4' energy: -52.006
flat angles C4'-P-C4' energy: -62.628
flat angles P-C4'-P energy: -37.656
tors. eta vs tors. theta energy: -47.684
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: 9, replica: 2
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -769.058478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.058478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.671726 (E_RNA)
where:
Base-Base interactions energy: -527.590
where: short stacking energy: -236.676
Base-Backbone interact. energy: -0.924
local terms energy: -242.157738
where:
bonds (distance) C4'-P energy: -47.678
bonds (distance) P-C4' energy: -59.281
flat angles C4'-P-C4' energy: -46.697
flat angles P-C4'-P energy: -37.748
tors. eta vs tors. theta energy: -50.754
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: 10, replica: 5
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -731.016879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.016879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.969632 (E_RNA)
where:
Base-Base interactions energy: -489.881
where: short stacking energy: -198.861
Base-Backbone interact. energy: 0.969
local terms energy: -243.057979
where:
bonds (distance) C4'-P energy: -55.469
bonds (distance) P-C4' energy: -62.232
flat angles C4'-P-C4' energy: -49.450
flat angles P-C4'-P energy: -29.107
tors. eta vs tors. theta energy: -46.799
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: 1, replica: 10
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -1230.159364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.159364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.608567 (E_RNA)
where:
Base-Base interactions energy: -844.447
where: short stacking energy: -382.335
Base-Backbone interact. energy: -0.138
local terms energy: -386.023326
where:
bonds (distance) C4'-P energy: -67.285
bonds (distance) P-C4' energy: -77.213
flat angles C4'-P-C4' energy: -84.483
flat angles P-C4'-P energy: -45.952
tors. eta vs tors. theta energy: -111.089
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -1186.753928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.753928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.182800 (E_RNA)
where:
Base-Base interactions energy: -810.739
where: short stacking energy: -366.079
Base-Backbone interact. energy: -0.116
local terms energy: -376.328205
where:
bonds (distance) C4'-P energy: -56.527
bonds (distance) P-C4' energy: -72.190
flat angles C4'-P-C4' energy: -78.746
flat angles P-C4'-P energy: -53.045
tors. eta vs tors. theta energy: -115.820
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -1148.566660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.566660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.384265 (E_RNA)
where:
Base-Base interactions energy: -757.744
where: short stacking energy: -361.549
Base-Backbone interact. energy: -0.331
local terms energy: -391.309232
where:
bonds (distance) C4'-P energy: -70.906
bonds (distance) P-C4' energy: -75.861
flat angles C4'-P-C4' energy: -74.359
flat angles P-C4'-P energy: -54.509
tors. eta vs tors. theta energy: -115.675
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: 6
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -1096.011784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.011784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.612444 (E_RNA)
where:
Base-Base interactions energy: -732.336
where: short stacking energy: -327.855
Base-Backbone interact. energy: -1.262
local terms energy: -363.013908
where:
bonds (distance) C4'-P energy: -73.065
bonds (distance) P-C4' energy: -76.254
flat angles C4'-P-C4' energy: -78.299
flat angles P-C4'-P energy: -45.726
tors. eta vs tors. theta energy: -89.670
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -1068.702269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.702269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.507831 (E_RNA)
where:
Base-Base interactions energy: -731.017
where: short stacking energy: -332.333
Base-Backbone interact. energy: -0.428
local terms energy: -338.062241
where:
bonds (distance) C4'-P energy: -70.290
bonds (distance) P-C4' energy: -54.689
flat angles C4'-P-C4' energy: -71.082
flat angles P-C4'-P energy: -47.166
tors. eta vs tors. theta energy: -94.835
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: 6, replica: 8
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -944.753096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.753096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.602190 (E_RNA)
where:
Base-Base interactions energy: -626.332
where: short stacking energy: -274.065
Base-Backbone interact. energy: -1.669
local terms energy: -317.601547
where:
bonds (distance) C4'-P energy: -57.964
bonds (distance) P-C4' energy: -71.142
flat angles C4'-P-C4' energy: -73.100
flat angles P-C4'-P energy: -43.209
tors. eta vs tors. theta energy: -72.188
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: 7, replica: 4
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -972.178582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.178582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.758100 (E_RNA)
where:
Base-Base interactions energy: -657.971
where: short stacking energy: -266.712
Base-Backbone interact. energy: 2.422
local terms energy: -317.209708
where:
bonds (distance) C4'-P energy: -58.577
bonds (distance) P-C4' energy: -60.047
flat angles C4'-P-C4' energy: -61.865
flat angles P-C4'-P energy: -51.834
tors. eta vs tors. theta energy: -84.887
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: 8, replica: 1
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -829.650559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.650559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.401939 (E_RNA)
where:
Base-Base interactions energy: -564.833
where: short stacking energy: -242.173
Base-Backbone interact. energy: 0.945
local terms energy: -266.514120
where:
bonds (distance) C4'-P energy: -40.135
bonds (distance) P-C4' energy: -50.652
flat angles C4'-P-C4' energy: -60.111
flat angles P-C4'-P energy: -55.454
tors. eta vs tors. theta energy: -60.162
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: 9, replica: 2
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -730.958113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.958113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.348138 (E_RNA)
where:
Base-Base interactions energy: -487.009
where: short stacking energy: -202.585
Base-Backbone interact. energy: -1.599
local terms energy: -243.740031
where:
bonds (distance) C4'-P energy: -63.707
bonds (distance) P-C4' energy: -64.813
flat angles C4'-P-C4' energy: -34.711
flat angles P-C4'-P energy: -37.336
tors. eta vs tors. theta energy: -43.174
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: 10, replica: 5
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -718.267735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.267735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.026808 (E_RNA)
where:
Base-Base interactions energy: -475.357
where: short stacking energy: -204.294
Base-Backbone interact. energy: 0.481
local terms energy: -245.150695
where:
bonds (distance) C4'-P energy: -59.193
bonds (distance) P-C4' energy: -62.894
flat angles C4'-P-C4' energy: -66.207
flat angles P-C4'-P energy: -21.343
tors. eta vs tors. theta energy: -35.514
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -1219.360937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.360937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.840440 (E_RNA)
where:
Base-Base interactions energy: -842.832
where: short stacking energy: -360.433
Base-Backbone interact. energy: -0.662
local terms energy: -376.346410
where:
bonds (distance) C4'-P energy: -70.467
bonds (distance) P-C4' energy: -64.738
flat angles C4'-P-C4' energy: -80.257
flat angles P-C4'-P energy: -56.311
tors. eta vs tors. theta energy: -104.573
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: 2, replica: 3
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -1174.529091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.529091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.280312 (E_RNA)
where:
Base-Base interactions energy: -788.906
where: short stacking energy: -364.321
Base-Backbone interact. energy: -0.255
local terms energy: -386.119153
where:
bonds (distance) C4'-P energy: -65.851
bonds (distance) P-C4' energy: -72.467
flat angles C4'-P-C4' energy: -80.944
flat angles P-C4'-P energy: -51.332
tors. eta vs tors. theta energy: -115.525
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -1114.552249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.552249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.398808 (E_RNA)
where:
Base-Base interactions energy: -759.109
where: short stacking energy: -356.008
Base-Backbone interact. energy: -1.673
local terms energy: -357.616498
where:
bonds (distance) C4'-P energy: -55.626
bonds (distance) P-C4' energy: -57.521
flat angles C4'-P-C4' energy: -77.645
flat angles P-C4'-P energy: -53.683
tors. eta vs tors. theta energy: -113.142
Dist. restrs. and SS energy: 3.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -1097.200839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.200839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.750261 (E_RNA)
where:
Base-Base interactions energy: -743.152
where: short stacking energy: -319.119
Base-Backbone interact. energy: -0.451
local terms energy: -354.147250
where:
bonds (distance) C4'-P energy: -66.578
bonds (distance) P-C4' energy: -73.040
flat angles C4'-P-C4' energy: -69.388
flat angles P-C4'-P energy: -49.084
tors. eta vs tors. theta energy: -96.057
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -1063.791227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.791227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.773803 (E_RNA)
where:
Base-Base interactions energy: -727.536
where: short stacking energy: -343.915
Base-Backbone interact. energy: -1.927
local terms energy: -335.310469
where:
bonds (distance) C4'-P energy: -73.695
bonds (distance) P-C4' energy: -57.236
flat angles C4'-P-C4' energy: -73.505
flat angles P-C4'-P energy: -36.552
tors. eta vs tors. theta energy: -94.322
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -1088.070672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.070672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.399417 (E_RNA)
where:
Base-Base interactions energy: -754.536
where: short stacking energy: -316.953
Base-Backbone interact. energy: 1.396
local terms energy: -335.258784
where:
bonds (distance) C4'-P energy: -62.275
bonds (distance) P-C4' energy: -66.904
flat angles C4'-P-C4' energy: -65.528
flat angles P-C4'-P energy: -46.030
tors. eta vs tors. theta energy: -94.523
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -907.641005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.641005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.377941 (E_RNA)
where:
Base-Base interactions energy: -604.083
where: short stacking energy: -259.426
Base-Backbone interact. energy: -1.454
local terms energy: -302.841158
where:
bonds (distance) C4'-P energy: -51.452
bonds (distance) P-C4' energy: -71.346
flat angles C4'-P-C4' energy: -66.641
flat angles P-C4'-P energy: -44.522
tors. eta vs tors. theta energy: -68.880
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: 8, replica: 1
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -840.763001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.763001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.608654 (E_RNA)
where:
Base-Base interactions energy: -544.021
where: short stacking energy: -234.154
Base-Backbone interact. energy: 0.813
local terms energy: -298.400854
where:
bonds (distance) C4'-P energy: -63.085
bonds (distance) P-C4' energy: -65.056
flat angles C4'-P-C4' energy: -67.140
flat angles P-C4'-P energy: -33.768
tors. eta vs tors. theta energy: -69.350
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -764.939218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.939218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.179613 (E_RNA)
where:
Base-Base interactions energy: -507.911
where: short stacking energy: -226.205
Base-Backbone interact. energy: 0.802
local terms energy: -261.070944
where:
bonds (distance) C4'-P energy: -55.745
bonds (distance) P-C4' energy: -62.327
flat angles C4'-P-C4' energy: -60.384
flat angles P-C4'-P energy: -35.672
tors. eta vs tors. theta energy: -46.943
Dist. restrs. and SS energy: 3.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -706.543070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.543070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.378566 (E_RNA)
where:
Base-Base interactions energy: -470.601
where: short stacking energy: -208.632
Base-Backbone interact. energy: 2.015
local terms energy: -239.792687
where:
bonds (distance) C4'-P energy: -57.348
bonds (distance) P-C4' energy: -68.358
flat angles C4'-P-C4' energy: -42.921
flat angles P-C4'-P energy: -35.427
tors. eta vs tors. theta energy: -35.740
Dist. restrs. and SS energy: 1.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -1205.240912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.240912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.903942 (E_RNA)
where:
Base-Base interactions energy: -792.448
where: short stacking energy: -370.414
Base-Backbone interact. energy: -1.056
local terms energy: -412.399771
where:
bonds (distance) C4'-P energy: -76.870
bonds (distance) P-C4' energy: -70.767
flat angles C4'-P-C4' energy: -87.305
flat angles P-C4'-P energy: -61.184
tors. eta vs tors. theta energy: -116.273
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -1192.989608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.989608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.219860 (E_RNA)
where:
Base-Base interactions energy: -821.842
where: short stacking energy: -366.609
Base-Backbone interact. energy: -0.546
local terms energy: -370.832394
where:
bonds (distance) C4'-P energy: -62.815
bonds (distance) P-C4' energy: -70.281
flat angles C4'-P-C4' energy: -73.683
flat angles P-C4'-P energy: -51.789
tors. eta vs tors. theta energy: -112.265
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -1145.326641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.326641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.726635 (E_RNA)
where:
Base-Base interactions energy: -779.378
where: short stacking energy: -351.835
Base-Backbone interact. energy: -0.416
local terms energy: -365.933050
where:
bonds (distance) C4'-P energy: -67.709
bonds (distance) P-C4' energy: -61.267
flat angles C4'-P-C4' energy: -71.419
flat angles P-C4'-P energy: -56.484
tors. eta vs tors. theta energy: -109.053
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -1080.646882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.646882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.149175 (E_RNA)
where:
Base-Base interactions energy: -734.793
where: short stacking energy: -319.112
Base-Backbone interact. energy: 5.609
local terms energy: -351.965942
where:
bonds (distance) C4'-P energy: -62.016
bonds (distance) P-C4' energy: -60.138
flat angles C4'-P-C4' energy: -71.636
flat angles P-C4'-P energy: -62.659
tors. eta vs tors. theta energy: -95.517
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: 5, replica: 4
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -1085.884274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.884274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.335458 (E_RNA)
where:
Base-Base interactions energy: -745.787
where: short stacking energy: -330.425
Base-Backbone interact. energy: 1.440
local terms energy: -341.989107
where:
bonds (distance) C4'-P energy: -66.531
bonds (distance) P-C4' energy: -65.856
flat angles C4'-P-C4' energy: -68.370
flat angles P-C4'-P energy: -46.742
tors. eta vs tors. theta energy: -94.490
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -1026.786606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.786606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.280365 (E_RNA)
where:
Base-Base interactions energy: -701.207
where: short stacking energy: -310.394
Base-Backbone interact. energy: -0.485
local terms energy: -325.589217
where:
bonds (distance) C4'-P energy: -56.478
bonds (distance) P-C4' energy: -65.069
flat angles C4'-P-C4' energy: -77.763
flat angles P-C4'-P energy: -31.735
tors. eta vs tors. theta energy: -94.544
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -852.197568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.197568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.627483 (E_RNA)
where:
Base-Base interactions energy: -575.082
where: short stacking energy: -243.214
Base-Backbone interact. energy: -1.134
local terms energy: -276.411255
where:
bonds (distance) C4'-P energy: -61.678
bonds (distance) P-C4' energy: -58.495
flat angles C4'-P-C4' energy: -59.800
flat angles P-C4'-P energy: -38.046
tors. eta vs tors. theta energy: -58.392
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -900.719300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.719300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.457583 (E_RNA)
where:
Base-Base interactions energy: -613.180
where: short stacking energy: -257.931
Base-Backbone interact. energy: 1.779
local terms energy: -292.056178
where:
bonds (distance) C4'-P energy: -54.437
bonds (distance) P-C4' energy: -58.182
flat angles C4'-P-C4' energy: -61.594
flat angles P-C4'-P energy: -49.692
tors. eta vs tors. theta energy: -68.151
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: 9, replica: 5
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -782.428272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.428272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.103393 (E_RNA)
where:
Base-Base interactions energy: -517.212
where: short stacking energy: -206.004
Base-Backbone interact. energy: -1.057
local terms energy: -264.834365
where:
bonds (distance) C4'-P energy: -53.779
bonds (distance) P-C4' energy: -61.730
flat angles C4'-P-C4' energy: -56.836
flat angles P-C4'-P energy: -48.005
tors. eta vs tors. theta energy: -44.484
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: 10, replica: 2
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -762.367593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.367593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.841743 (E_RNA)
where:
Base-Base interactions energy: -520.271
where: short stacking energy: -225.650
Base-Backbone interact. energy: -0.272
local terms energy: -243.298817
where:
bonds (distance) C4'-P energy: -61.920
bonds (distance) P-C4' energy: -53.398
flat angles C4'-P-C4' energy: -54.850
flat angles P-C4'-P energy: -37.001
tors. eta vs tors. theta energy: -36.130
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: 1, replica: 3
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -1199.430896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.430896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.557010 (E_RNA)
where:
Base-Base interactions energy: -808.732
where: short stacking energy: -370.171
Base-Backbone interact. energy: -0.559
local terms energy: -391.266881
where:
bonds (distance) C4'-P energy: -75.488
bonds (distance) P-C4' energy: -66.337
flat angles C4'-P-C4' energy: -80.912
flat angles P-C4'-P energy: -56.228
tors. eta vs tors. theta energy: -112.301
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: 2, replica: 10
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -1170.549600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.549600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.228284 (E_RNA)
where:
Base-Base interactions energy: -782.767
where: short stacking energy: -346.747
Base-Backbone interact. energy: -1.200
local terms energy: -387.262198
where:
bonds (distance) C4'-P energy: -67.014
bonds (distance) P-C4' energy: -72.897
flat angles C4'-P-C4' energy: -84.642
flat angles P-C4'-P energy: -53.417
tors. eta vs tors. theta energy: -109.292
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: 3, replica: 6
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -1128.625244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.625244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.563796 (E_RNA)
where:
Base-Base interactions energy: -767.508
where: short stacking energy: -335.730
Base-Backbone interact. energy: -1.403
local terms energy: -360.652383
where:
bonds (distance) C4'-P energy: -71.603
bonds (distance) P-C4' energy: -77.331
flat angles C4'-P-C4' energy: -64.959
flat angles P-C4'-P energy: -45.733
tors. eta vs tors. theta energy: -101.026
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: 4, replica: 4
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -1108.649034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.649034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.436677 (E_RNA)
where:
Base-Base interactions energy: -758.850
where: short stacking energy: -325.740
Base-Backbone interact. energy: -0.551
local terms energy: -350.035448
where:
bonds (distance) C4'-P energy: -68.159
bonds (distance) P-C4' energy: -63.052
flat angles C4'-P-C4' energy: -76.055
flat angles P-C4'-P energy: -47.240
tors. eta vs tors. theta energy: -95.529
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: 9
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -1088.354769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.354769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.618351 (E_RNA)
where:
Base-Base interactions energy: -735.976
where: short stacking energy: -333.753
Base-Backbone interact. energy: 1.382
local terms energy: -354.024280
where:
bonds (distance) C4'-P energy: -53.884
bonds (distance) P-C4' energy: -67.349
flat angles C4'-P-C4' energy: -80.240
flat angles P-C4'-P energy: -46.227
tors. eta vs tors. theta energy: -106.324
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -1048.152598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.152598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.264078 (E_RNA)
where:
Base-Base interactions energy: -722.435
where: short stacking energy: -330.292
Base-Backbone interact. energy: -0.986
local terms energy: -324.843134
where:
bonds (distance) C4'-P energy: -52.403
bonds (distance) P-C4' energy: -67.624
flat angles C4'-P-C4' energy: -70.113
flat angles P-C4'-P energy: -44.249
tors. eta vs tors. theta energy: -90.455
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -825.365534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.365534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.170444 (E_RNA)
where:
Base-Base interactions energy: -536.185
where: short stacking energy: -247.619
Base-Backbone interact. energy: 1.481
local terms energy: -291.466479
where:
bonds (distance) C4'-P energy: -66.619
bonds (distance) P-C4' energy: -66.310
flat angles C4'-P-C4' energy: -59.404
flat angles P-C4'-P energy: -43.360
tors. eta vs tors. theta energy: -55.774
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -970.440868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.440868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.156094 (E_RNA)
where:
Base-Base interactions energy: -660.388
where: short stacking energy: -288.299
Base-Backbone interact. energy: -2.277
local terms energy: -308.490395
where:
bonds (distance) C4'-P energy: -54.508
bonds (distance) P-C4' energy: -66.954
flat angles C4'-P-C4' energy: -69.368
flat angles P-C4'-P energy: -36.773
tors. eta vs tors. theta energy: -80.888
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: 9, replica: 5
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -779.797260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.797260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.752117 (E_RNA)
where:
Base-Base interactions energy: -543.774
where: short stacking energy: -215.930
Base-Backbone interact. energy: 1.505
local terms energy: -238.483905
where:
bonds (distance) C4'-P energy: -41.425
bonds (distance) P-C4' energy: -54.662
flat angles C4'-P-C4' energy: -55.559
flat angles P-C4'-P energy: -34.602
tors. eta vs tors. theta energy: -52.236
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: 10, replica: 2
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -761.635876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.635876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.062880 (E_RNA)
where:
Base-Base interactions energy: -515.333
where: short stacking energy: -219.913
Base-Backbone interact. energy: 2.074
local terms energy: -249.803929
where:
bonds (distance) C4'-P energy: -56.536
bonds (distance) P-C4' energy: -52.306
flat angles C4'-P-C4' energy: -60.574
flat angles P-C4'-P energy: -29.729
tors. eta vs tors. theta energy: -50.658
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: 1, replica: 3
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -1211.614922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.614922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.947189 (E_RNA)
where:
Base-Base interactions energy: -818.305
where: short stacking energy: -389.096
Base-Backbone interact. energy: -0.444
local terms energy: -393.197947
where:
bonds (distance) C4'-P energy: -63.629
bonds (distance) P-C4' energy: -70.182
flat angles C4'-P-C4' energy: -82.599
flat angles P-C4'-P energy: -57.821
tors. eta vs tors. theta energy: -118.968
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -1184.905365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.905365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.092022 (E_RNA)
where:
Base-Base interactions energy: -809.727
where: short stacking energy: -373.602
Base-Backbone interact. energy: -1.047
local terms energy: -374.318087
where:
bonds (distance) C4'-P energy: -62.509
bonds (distance) P-C4' energy: -67.158
flat angles C4'-P-C4' energy: -79.375
flat angles P-C4'-P energy: -60.106
tors. eta vs tors. theta energy: -105.171
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -1136.626821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.626821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.200122 (E_RNA)
where:
Base-Base interactions energy: -781.861
where: short stacking energy: -333.438
Base-Backbone interact. energy: -2.405
local terms energy: -352.934437
where:
bonds (distance) C4'-P energy: -71.828
bonds (distance) P-C4' energy: -69.691
flat angles C4'-P-C4' energy: -74.742
flat angles P-C4'-P energy: -50.842
tors. eta vs tors. theta energy: -85.831
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: 4, replica: 6
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -1107.757580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.757580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.663269 (E_RNA)
where:
Base-Base interactions energy: -754.780
where: short stacking energy: -344.872
Base-Backbone interact. energy: -0.448
local terms energy: -353.435700
where:
bonds (distance) C4'-P energy: -60.034
bonds (distance) P-C4' energy: -59.496
flat angles C4'-P-C4' energy: -70.701
flat angles P-C4'-P energy: -55.513
tors. eta vs tors. theta energy: -107.692
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: 9
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -1074.383491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.383491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.672368 (E_RNA)
where:
Base-Base interactions energy: -745.059
where: short stacking energy: -333.453
Base-Backbone interact. energy: -1.800
local terms energy: -329.813962
where:
bonds (distance) C4'-P energy: -51.948
bonds (distance) P-C4' energy: -54.927
flat angles C4'-P-C4' energy: -67.759
flat angles P-C4'-P energy: -54.090
tors. eta vs tors. theta energy: -101.090
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: 6, replica: 7
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -1026.647497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.647497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.773448 (E_RNA)
where:
Base-Base interactions energy: -696.725
where: short stacking energy: -320.048
Base-Backbone interact. energy: 0.535
local terms energy: -331.583274
where:
bonds (distance) C4'-P energy: -52.349
bonds (distance) P-C4' energy: -63.736
flat angles C4'-P-C4' energy: -74.472
flat angles P-C4'-P energy: -49.831
tors. eta vs tors. theta energy: -91.195
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: 8
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -972.787043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.787043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.525656 (E_RNA)
where:
Base-Base interactions energy: -663.007
where: short stacking energy: -297.693
Base-Backbone interact. energy: -0.368
local terms energy: -310.150643
where:
bonds (distance) C4'-P energy: -53.892
bonds (distance) P-C4' energy: -61.158
flat angles C4'-P-C4' energy: -74.516
flat angles P-C4'-P energy: -36.619
tors. eta vs tors. theta energy: -83.966
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: 8, replica: 1
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -800.261559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.261559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.868864 (E_RNA)
where:
Base-Base interactions energy: -522.304
where: short stacking energy: -216.719
Base-Backbone interact. energy: -2.828
local terms energy: -275.736298
where:
bonds (distance) C4'-P energy: -59.925
bonds (distance) P-C4' energy: -67.686
flat angles C4'-P-C4' energy: -58.816
flat angles P-C4'-P energy: -34.926
tors. eta vs tors. theta energy: -54.382
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -782.493447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.493447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.250376 (E_RNA)
where:
Base-Base interactions energy: -530.853
where: short stacking energy: -245.635
Base-Backbone interact. energy: 0.350
local terms energy: -252.746867
where:
bonds (distance) C4'-P energy: -56.634
bonds (distance) P-C4' energy: -50.117
flat angles C4'-P-C4' energy: -63.235
flat angles P-C4'-P energy: -28.646
tors. eta vs tors. theta energy: -54.115
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: 10, replica: 5
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -732.107087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.107087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.255715 (E_RNA)
where:
Base-Base interactions energy: -489.735
where: short stacking energy: -213.191
Base-Backbone interact. energy: -0.795
local terms energy: -243.724975
where:
bonds (distance) C4'-P energy: -58.042
bonds (distance) P-C4' energy: -59.138
flat angles C4'-P-C4' energy: -58.348
flat angles P-C4'-P energy: -22.776
tors. eta vs tors. theta energy: -45.421
Dist. restrs. and SS energy: 2.149 (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: 3
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -1207.542364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.542364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.306768 (E_RNA)
where:
Base-Base interactions energy: -805.591
where: short stacking energy: -366.350
Base-Backbone interact. energy: -0.614
local terms energy: -402.102430
where:
bonds (distance) C4'-P energy: -72.840
bonds (distance) P-C4' energy: -72.895
flat angles C4'-P-C4' energy: -79.217
flat angles P-C4'-P energy: -57.156
tors. eta vs tors. theta energy: -119.995
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: 2, replica: 10
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -1173.907195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.907195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.287609 (E_RNA)
where:
Base-Base interactions energy: -782.717
where: short stacking energy: -350.661
Base-Backbone interact. energy: -0.637
local terms energy: -390.934469
where:
bonds (distance) C4'-P energy: -75.346
bonds (distance) P-C4' energy: -73.545
flat angles C4'-P-C4' energy: -87.292
flat angles P-C4'-P energy: -46.986
tors. eta vs tors. theta energy: -107.766
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -1148.098621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.098621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.791280 (E_RNA)
where:
Base-Base interactions energy: -785.280
where: short stacking energy: -345.368
Base-Backbone interact. energy: 0.506
local terms energy: -364.016978
where:
bonds (distance) C4'-P energy: -70.759
bonds (distance) P-C4' energy: -64.147
flat angles C4'-P-C4' energy: -73.372
flat angles P-C4'-P energy: -56.224
tors. eta vs tors. theta energy: -99.515
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: 4, replica: 6
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -1103.773261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.773261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.457698 (E_RNA)
where:
Base-Base interactions energy: -754.691
where: short stacking energy: -335.307
Base-Backbone interact. energy: 2.121
local terms energy: -351.887189
where:
bonds (distance) C4'-P energy: -67.872
bonds (distance) P-C4' energy: -66.498
flat angles C4'-P-C4' energy: -73.809
flat angles P-C4'-P energy: -42.446
tors. eta vs tors. theta energy: -101.262
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -1096.855942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.855942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.195945 (E_RNA)
where:
Base-Base interactions energy: -748.364
where: short stacking energy: -326.139
Base-Backbone interact. energy: -0.797
local terms energy: -348.035245
where:
bonds (distance) C4'-P energy: -55.678
bonds (distance) P-C4' energy: -68.762
flat angles C4'-P-C4' energy: -79.642
flat angles P-C4'-P energy: -52.915
tors. eta vs tors. theta energy: -91.038
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -1016.655030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.655030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.799913 (E_RNA)
where:
Base-Base interactions energy: -691.012
where: short stacking energy: -308.137
Base-Backbone interact. energy: 1.190
local terms energy: -327.977449
where:
bonds (distance) C4'-P energy: -56.296
bonds (distance) P-C4' energy: -65.407
flat angles C4'-P-C4' energy: -73.382
flat angles P-C4'-P energy: -48.973
tors. eta vs tors. theta energy: -83.920
Dist. restrs. and SS energy: 1.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -962.714197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.714197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.670787 (E_RNA)
where:
Base-Base interactions energy: -645.996
where: short stacking energy: -285.320
Base-Backbone interact. energy: -1.196
local terms energy: -316.479445
where:
bonds (distance) C4'-P energy: -60.054
bonds (distance) P-C4' energy: -69.302
flat angles C4'-P-C4' energy: -67.764
flat angles P-C4'-P energy: -34.773
tors. eta vs tors. theta energy: -84.585
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: 8, replica: 1
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -831.256052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.256052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.227372 (E_RNA)
where:
Base-Base interactions energy: -552.074
where: short stacking energy: -217.962
Base-Backbone interact. energy: 1.362
local terms energy: -281.514746
where:
bonds (distance) C4'-P energy: -59.871
bonds (distance) P-C4' energy: -65.782
flat angles C4'-P-C4' energy: -68.937
flat angles P-C4'-P energy: -34.826
tors. eta vs tors. theta energy: -52.099
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -797.655998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.655998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.367622 (E_RNA)
where:
Base-Base interactions energy: -547.580
where: short stacking energy: -225.218
Base-Backbone interact. energy: -0.163
local terms energy: -250.624806
where:
bonds (distance) C4'-P energy: -49.767
bonds (distance) P-C4' energy: -60.115
flat angles C4'-P-C4' energy: -50.701
flat angles P-C4'-P energy: -39.167
tors. eta vs tors. theta energy: -50.875
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: 10, replica: 5
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -735.056600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.056600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.457560 (E_RNA)
where:
Base-Base interactions energy: -500.217
where: short stacking energy: -206.684
Base-Backbone interact. energy: -1.723
local terms energy: -235.517548
where:
bonds (distance) C4'-P energy: -48.344
bonds (distance) P-C4' energy: -58.051
flat angles C4'-P-C4' energy: -57.733
flat angles P-C4'-P energy: -32.747
tors. eta vs tors. theta energy: -38.643
Dist. restrs. and SS energy: 2.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -1199.921955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.921955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.592082 (E_RNA)
where:
Base-Base interactions energy: -806.835
where: short stacking energy: -367.395
Base-Backbone interact. energy: -1.046
local terms energy: -392.711242
where:
bonds (distance) C4'-P energy: -63.604
bonds (distance) P-C4' energy: -75.842
flat angles C4'-P-C4' energy: -77.669
flat angles P-C4'-P energy: -61.041
tors. eta vs tors. theta energy: -114.556
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -1149.091077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.091077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.644432 (E_RNA)
where:
Base-Base interactions energy: -784.959
where: short stacking energy: -350.931
Base-Backbone interact. energy: -1.506
local terms energy: -363.179113
where:
bonds (distance) C4'-P energy: -61.375
bonds (distance) P-C4' energy: -68.059
flat angles C4'-P-C4' energy: -79.628
flat angles P-C4'-P energy: -49.697
tors. eta vs tors. theta energy: -104.421
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: 3, replica: 4
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -1134.692685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.692685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.658008 (E_RNA)
where:
Base-Base interactions energy: -782.580
where: short stacking energy: -341.643
Base-Backbone interact. energy: 1.210
local terms energy: -354.287761
where:
bonds (distance) C4'-P energy: -67.010
bonds (distance) P-C4' energy: -63.051
flat angles C4'-P-C4' energy: -78.092
flat angles P-C4'-P energy: -52.028
tors. eta vs tors. theta energy: -94.106
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: 4, replica: 6
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -1090.060686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.060686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.105277 (E_RNA)
where:
Base-Base interactions energy: -738.713
where: short stacking energy: -349.839
Base-Backbone interact. energy: -0.446
local terms energy: -352.946009
where:
bonds (distance) C4'-P energy: -57.288
bonds (distance) P-C4' energy: -72.743
flat angles C4'-P-C4' energy: -81.864
flat angles P-C4'-P energy: -39.303
tors. eta vs tors. theta energy: -101.747
Dist. restrs. and SS energy: 2.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -1095.546519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.546519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.129226 (E_RNA)
where:
Base-Base interactions energy: -737.181
where: short stacking energy: -339.484
Base-Backbone interact. energy: -0.598
local terms energy: -358.350846
where:
bonds (distance) C4'-P energy: -62.876
bonds (distance) P-C4' energy: -69.100
flat angles C4'-P-C4' energy: -74.723
flat angles P-C4'-P energy: -51.283
tors. eta vs tors. theta energy: -100.368
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: 6, replica: 7
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -1030.168491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.168491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.131414 (E_RNA)
where:
Base-Base interactions energy: -711.382
where: short stacking energy: -317.067
Base-Backbone interact. energy: -0.375
local terms energy: -319.374529
where:
bonds (distance) C4'-P energy: -54.103
bonds (distance) P-C4' energy: -66.797
flat angles C4'-P-C4' energy: -68.341
flat angles P-C4'-P energy: -34.180
tors. eta vs tors. theta energy: -95.954
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -929.382648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.382648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.393472 (E_RNA)
where:
Base-Base interactions energy: -611.566
where: short stacking energy: -265.857
Base-Backbone interact. energy: 0.582
local terms energy: -319.410171
where:
bonds (distance) C4'-P energy: -61.246
bonds (distance) P-C4' energy: -60.797
flat angles C4'-P-C4' energy: -74.938
flat angles P-C4'-P energy: -48.895
tors. eta vs tors. theta energy: -73.535
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: 8, replica: 1
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -864.785817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.785817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.208990 (E_RNA)
where:
Base-Base interactions energy: -588.580
where: short stacking energy: -241.364
Base-Backbone interact. energy: 1.270
local terms energy: -277.899364
where:
bonds (distance) C4'-P energy: -57.342
bonds (distance) P-C4' energy: -50.026
flat angles C4'-P-C4' energy: -58.200
flat angles P-C4'-P energy: -48.888
tors. eta vs tors. theta energy: -63.442
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -779.334389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.334389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.635620 (E_RNA)
where:
Base-Base interactions energy: -501.600
where: short stacking energy: -204.478
Base-Backbone interact. energy: 2.688
local terms energy: -280.723845
where:
bonds (distance) C4'-P energy: -57.296
bonds (distance) P-C4' energy: -53.909
flat angles C4'-P-C4' energy: -65.237
flat angles P-C4'-P energy: -48.359
tors. eta vs tors. theta energy: -55.923
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -706.115961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.115961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.065723 (E_RNA)
where:
Base-Base interactions energy: -448.633
where: short stacking energy: -191.537
Base-Backbone interact. energy: -1.017
local terms energy: -257.415333
where:
bonds (distance) C4'-P energy: -60.640
bonds (distance) P-C4' energy: -60.976
flat angles C4'-P-C4' energy: -60.959
flat angles P-C4'-P energy: -36.574
tors. eta vs tors. theta energy: -38.266
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: 1, replica: 3
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -1217.918526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.918526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.421128 (E_RNA)
where:
Base-Base interactions energy: -839.407
where: short stacking energy: -376.129
Base-Backbone interact. energy: -2.678
local terms energy: -376.336910
where:
bonds (distance) C4'-P energy: -68.858
bonds (distance) P-C4' energy: -70.670
flat angles C4'-P-C4' energy: -78.611
flat angles P-C4'-P energy: -52.863
tors. eta vs tors. theta energy: -105.335
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: 2, replica: 10
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -1140.130016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.130016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.726172 (E_RNA)
where:
Base-Base interactions energy: -774.844
where: short stacking energy: -345.064
Base-Backbone interact. energy: -2.041
local terms energy: -363.840499
where:
bonds (distance) C4'-P energy: -68.353
bonds (distance) P-C4' energy: -72.756
flat angles C4'-P-C4' energy: -71.952
flat angles P-C4'-P energy: -48.411
tors. eta vs tors. theta energy: -102.369
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: 3, replica: 4
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -1166.163276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.163276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.998719 (E_RNA)
where:
Base-Base interactions energy: -816.392
where: short stacking energy: -346.782
Base-Backbone interact. energy: -0.241
local terms energy: -350.366173
where:
bonds (distance) C4'-P energy: -63.914
bonds (distance) P-C4' energy: -67.115
flat angles C4'-P-C4' energy: -77.080
flat angles P-C4'-P energy: -46.874
tors. eta vs tors. theta energy: -95.384
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: 9
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -1119.584194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.584194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.761096 (E_RNA)
where:
Base-Base interactions energy: -760.488
where: short stacking energy: -323.947
Base-Backbone interact. energy: -0.603
local terms energy: -358.669546
where:
bonds (distance) C4'-P energy: -68.279
bonds (distance) P-C4' energy: -67.544
flat angles C4'-P-C4' energy: -67.769
flat angles P-C4'-P energy: -49.897
tors. eta vs tors. theta energy: -105.180
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -1056.439665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.439665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.958806 (E_RNA)
where:
Base-Base interactions energy: -724.348
where: short stacking energy: -328.890
Base-Backbone interact. energy: -1.971
local terms energy: -330.639969
where:
bonds (distance) C4'-P energy: -56.177
bonds (distance) P-C4' energy: -67.532
flat angles C4'-P-C4' energy: -70.048
flat angles P-C4'-P energy: -45.009
tors. eta vs tors. theta energy: -91.874
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: 6, replica: 7
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -1023.616092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.616092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.756032 (E_RNA)
where:
Base-Base interactions energy: -698.306
where: short stacking energy: -305.260
Base-Backbone interact. energy: -1.867
local terms energy: -324.582588
where:
bonds (distance) C4'-P energy: -53.306
bonds (distance) P-C4' energy: -60.128
flat angles C4'-P-C4' energy: -73.134
flat angles P-C4'-P energy: -43.816
tors. eta vs tors. theta energy: -94.198
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: 8
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -913.485568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.485568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.470160 (E_RNA)
where:
Base-Base interactions energy: -613.637
where: short stacking energy: -258.872
Base-Backbone interact. energy: -0.781
local terms energy: -300.051466
where:
bonds (distance) C4'-P energy: -50.101
bonds (distance) P-C4' energy: -68.320
flat angles C4'-P-C4' energy: -71.929
flat angles P-C4'-P energy: -43.595
tors. eta vs tors. theta energy: -66.105
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -857.129354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.129354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.091274 (E_RNA)
where:
Base-Base interactions energy: -568.224
where: short stacking energy: -253.509
Base-Backbone interact. energy: -0.666
local terms energy: -290.201551
where:
bonds (distance) C4'-P energy: -58.234
bonds (distance) P-C4' energy: -55.043
flat angles C4'-P-C4' energy: -59.550
flat angles P-C4'-P energy: -50.085
tors. eta vs tors. theta energy: -67.289
Dist. restrs. and SS energy: 1.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -796.786580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.786580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.842204 (E_RNA)
where:
Base-Base interactions energy: -534.950
where: short stacking energy: -226.377
Base-Backbone interact. energy: -0.881
local terms energy: -262.011376
where:
bonds (distance) C4'-P energy: -53.964
bonds (distance) P-C4' energy: -57.551
flat angles C4'-P-C4' energy: -64.143
flat angles P-C4'-P energy: -41.057
tors. eta vs tors. theta energy: -45.296
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -695.313232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.313232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.046233 (E_RNA)
where:
Base-Base interactions energy: -473.194
where: short stacking energy: -205.553
Base-Backbone interact. energy: -1.448
local terms energy: -224.404936
where:
bonds (distance) C4'-P energy: -60.682
bonds (distance) P-C4' energy: -44.448
flat angles C4'-P-C4' energy: -49.222
flat angles P-C4'-P energy: -33.360
tors. eta vs tors. theta energy: -36.693
Dist. restrs. and SS energy: 3.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -1219.567607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.567607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.923867 (E_RNA)
where:
Base-Base interactions energy: -831.581
where: short stacking energy: -369.047
Base-Backbone interact. energy: -0.546
local terms energy: -387.796982
where:
bonds (distance) C4'-P energy: -69.602
bonds (distance) P-C4' energy: -69.175
flat angles C4'-P-C4' energy: -78.940
flat angles P-C4'-P energy: -52.291
tors. eta vs tors. theta energy: -117.788
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -1139.435468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.435468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.477833 (E_RNA)
where:
Base-Base interactions energy: -791.582
where: short stacking energy: -339.044
Base-Backbone interact. energy: 0.210
local terms energy: -349.106541
where:
bonds (distance) C4'-P energy: -60.057
bonds (distance) P-C4' energy: -66.304
flat angles C4'-P-C4' energy: -78.042
flat angles P-C4'-P energy: -42.229
tors. eta vs tors. theta energy: -102.474
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -1137.256426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.256426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.399590 (E_RNA)
where:
Base-Base interactions energy: -768.075
where: short stacking energy: -358.225
Base-Backbone interact. energy: -0.359
local terms energy: -368.965606
where:
bonds (distance) C4'-P energy: -63.905
bonds (distance) P-C4' energy: -64.832
flat angles C4'-P-C4' energy: -75.796
flat angles P-C4'-P energy: -55.743
tors. eta vs tors. theta energy: -108.689
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -1146.839841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.839841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.725964 (E_RNA)
where:
Base-Base interactions energy: -787.068
where: short stacking energy: -342.258
Base-Backbone interact. energy: -1.400
local terms energy: -359.257826
where:
bonds (distance) C4'-P energy: -64.237
bonds (distance) P-C4' energy: -66.100
flat angles C4'-P-C4' energy: -83.829
flat angles P-C4'-P energy: -48.772
tors. eta vs tors. theta energy: -96.319
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -1060.667399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.667399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.103508 (E_RNA)
where:
Base-Base interactions energy: -731.223
where: short stacking energy: -306.725
Base-Backbone interact. energy: -0.712
local terms energy: -329.168923
where:
bonds (distance) C4'-P energy: -61.400
bonds (distance) P-C4' energy: -60.702
flat angles C4'-P-C4' energy: -70.864
flat angles P-C4'-P energy: -47.428
tors. eta vs tors. theta energy: -88.774
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -1031.284716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.284716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.629832 (E_RNA)
where:
Base-Base interactions energy: -699.736
where: short stacking energy: -295.333
Base-Backbone interact. energy: -0.220
local terms energy: -331.674337
where:
bonds (distance) C4'-P energy: -68.640
bonds (distance) P-C4' energy: -65.321
flat angles C4'-P-C4' energy: -62.894
flat angles P-C4'-P energy: -46.178
tors. eta vs tors. theta energy: -88.642
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -886.870378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.870378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.384079 (E_RNA)
where:
Base-Base interactions energy: -602.577
where: short stacking energy: -242.773
Base-Backbone interact. energy: -0.656
local terms energy: -285.150868
where:
bonds (distance) C4'-P energy: -56.878
bonds (distance) P-C4' energy: -57.781
flat angles C4'-P-C4' energy: -64.011
flat angles P-C4'-P energy: -42.864
tors. eta vs tors. theta energy: -63.617
Dist. restrs. and SS energy: 1.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -798.719134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.719134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.643848 (E_RNA)
where:
Base-Base interactions energy: -539.173
where: short stacking energy: -232.506
Base-Backbone interact. energy: -1.326
local terms energy: -263.145335
where:
bonds (distance) C4'-P energy: -55.399
bonds (distance) P-C4' energy: -60.823
flat angles C4'-P-C4' energy: -57.792
flat angles P-C4'-P energy: -42.681
tors. eta vs tors. theta energy: -46.450
Dist. restrs. and SS energy: 4.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -853.020658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.020658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.609172 (E_RNA)
where:
Base-Base interactions energy: -568.392
where: short stacking energy: -239.203
Base-Backbone interact. energy: -1.101
local terms energy: -284.116037
where:
bonds (distance) C4'-P energy: -72.735
bonds (distance) P-C4' energy: -60.501
flat angles C4'-P-C4' energy: -65.497
flat angles P-C4'-P energy: -30.393
tors. eta vs tors. theta energy: -54.990
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -726.706983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.706983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.791773 (E_RNA)
where:
Base-Base interactions energy: -482.375
where: short stacking energy: -188.889
Base-Backbone interact. energy: -1.721
local terms energy: -243.695718
where:
bonds (distance) C4'-P energy: -57.516
bonds (distance) P-C4' energy: -62.376
flat angles C4'-P-C4' energy: -54.223
flat angles P-C4'-P energy: -33.259
tors. eta vs tors. theta energy: -36.321
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -1210.961572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.961572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.953083 (E_RNA)
where:
Base-Base interactions energy: -821.519
where: short stacking energy: -380.905
Base-Backbone interact. energy: -0.565
local terms energy: -389.868902
where:
bonds (distance) C4'-P energy: -70.950
bonds (distance) P-C4' energy: -68.466
flat angles C4'-P-C4' energy: -79.130
flat angles P-C4'-P energy: -55.588
tors. eta vs tors. theta energy: -115.735
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: 2, replica: 10
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -1155.275850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.275850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.093810 (E_RNA)
where:
Base-Base interactions energy: -798.809
where: short stacking energy: -361.631
Base-Backbone interact. energy: -2.224
local terms energy: -355.060883
where:
bonds (distance) C4'-P energy: -62.438
bonds (distance) P-C4' energy: -64.151
flat angles C4'-P-C4' energy: -72.886
flat angles P-C4'-P energy: -52.782
tors. eta vs tors. theta energy: -102.804
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: 3, replica: 9
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -1145.891203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.891203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.475885 (E_RNA)
where:
Base-Base interactions energy: -789.028
where: short stacking energy: -352.251
Base-Backbone interact. energy: 0.319
local terms energy: -357.766511
where:
bonds (distance) C4'-P energy: -64.770
bonds (distance) P-C4' energy: -71.066
flat angles C4'-P-C4' energy: -73.008
flat angles P-C4'-P energy: -41.393
tors. eta vs tors. theta energy: -107.530
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -1110.685048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.685048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.358252 (E_RNA)
where:
Base-Base interactions energy: -760.476
where: short stacking energy: -344.697
Base-Backbone interact. energy: -0.619
local terms energy: -350.263261
where:
bonds (distance) C4'-P energy: -62.930
bonds (distance) P-C4' energy: -67.017
flat angles C4'-P-C4' energy: -81.403
flat angles P-C4'-P energy: -44.424
tors. eta vs tors. theta energy: -94.489
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: 6
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -1079.236398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.236398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.768385 (E_RNA)
where:
Base-Base interactions energy: -730.207
where: short stacking energy: -322.936
Base-Backbone interact. energy: 0.554
local terms energy: -352.115697
where:
bonds (distance) C4'-P energy: -68.965
bonds (distance) P-C4' energy: -56.652
flat angles C4'-P-C4' energy: -77.097
flat angles P-C4'-P energy: -48.605
tors. eta vs tors. theta energy: -100.797
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: 6, replica: 7
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -1023.499265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.499265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.325831 (E_RNA)
where:
Base-Base interactions energy: -696.870
where: short stacking energy: -303.184
Base-Backbone interact. energy: -1.536
local terms energy: -325.919613
where:
bonds (distance) C4'-P energy: -49.372
bonds (distance) P-C4' energy: -59.174
flat angles C4'-P-C4' energy: -77.212
flat angles P-C4'-P energy: -44.163
tors. eta vs tors. theta energy: -95.998
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: 7, replica: 8
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -914.781538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.781538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.508756 (E_RNA)
where:
Base-Base interactions energy: -635.706
where: short stacking energy: -277.569
Base-Backbone interact. energy: -1.607
local terms energy: -279.196046
where:
bonds (distance) C4'-P energy: -51.835
bonds (distance) P-C4' energy: -64.309
flat angles C4'-P-C4' energy: -60.341
flat angles P-C4'-P energy: -32.263
tors. eta vs tors. theta energy: -70.448
Dist. restrs. and SS energy: 1.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -900.414491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.414491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.287095 (E_RNA)
where:
Base-Base interactions energy: -612.422
where: short stacking energy: -258.655
Base-Backbone interact. energy: 3.797
local terms energy: -292.662151
where:
bonds (distance) C4'-P energy: -59.216
bonds (distance) P-C4' energy: -59.891
flat angles C4'-P-C4' energy: -58.696
flat angles P-C4'-P energy: -45.078
tors. eta vs tors. theta energy: -69.781
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: 9, replica: 1
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -797.309223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.309223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.971227 (E_RNA)
where:
Base-Base interactions energy: -526.861
where: short stacking energy: -216.805
Base-Backbone interact. energy: 2.494
local terms energy: -274.603847
where:
bonds (distance) C4'-P energy: -60.883
bonds (distance) P-C4' energy: -62.513
flat angles C4'-P-C4' energy: -54.685
flat angles P-C4'-P energy: -37.077
tors. eta vs tors. theta energy: -59.445
Dist. restrs. and SS energy: 1.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -694.835913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.835913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.871742 (E_RNA)
where:
Base-Base interactions energy: -461.518
where: short stacking energy: -203.852
Base-Backbone interact. energy: -0.585
local terms energy: -238.769524
where:
bonds (distance) C4'-P energy: -37.495
bonds (distance) P-C4' energy: -58.595
flat angles C4'-P-C4' energy: -60.769
flat angles P-C4'-P energy: -39.536
tors. eta vs tors. theta energy: -42.375
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: 3
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -1219.703105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.703105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.256935 (E_RNA)
where:
Base-Base interactions energy: -810.814
where: short stacking energy: -369.557
Base-Backbone interact. energy: -0.774
local terms energy: -408.668056
where:
bonds (distance) C4'-P energy: -75.278
bonds (distance) P-C4' energy: -72.756
flat angles C4'-P-C4' energy: -85.829
flat angles P-C4'-P energy: -58.421
tors. eta vs tors. theta energy: -116.384
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: 2, replica: 10
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -1152.382386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.382386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.703698 (E_RNA)
where:
Base-Base interactions energy: -769.124
where: short stacking energy: -352.677
Base-Backbone interact. energy: 0.853
local terms energy: -384.432348
where:
bonds (distance) C4'-P energy: -71.151
bonds (distance) P-C4' energy: -83.492
flat angles C4'-P-C4' energy: -75.519
flat angles P-C4'-P energy: -51.415
tors. eta vs tors. theta energy: -102.856
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: 9
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -1152.728395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.728395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.937836 (E_RNA)
where:
Base-Base interactions energy: -784.964
where: short stacking energy: -355.153
Base-Backbone interact. energy: 1.034
local terms energy: -369.007551
where:
bonds (distance) C4'-P energy: -68.308
bonds (distance) P-C4' energy: -69.869
flat angles C4'-P-C4' energy: -76.068
flat angles P-C4'-P energy: -45.138
tors. eta vs tors. theta energy: -109.625
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -1109.116527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.116527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.943214 (E_RNA)
where:
Base-Base interactions energy: -774.872
where: short stacking energy: -341.291
Base-Backbone interact. energy: -0.935
local terms energy: -334.135544
where:
bonds (distance) C4'-P energy: -57.243
bonds (distance) P-C4' energy: -61.423
flat angles C4'-P-C4' energy: -72.331
flat angles P-C4'-P energy: -46.840
tors. eta vs tors. theta energy: -96.299
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: 6
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -1046.288424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.288424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.840476 (E_RNA)
where:
Base-Base interactions energy: -722.589
where: short stacking energy: -343.832
Base-Backbone interact. energy: -0.634
local terms energy: -324.617169
where:
bonds (distance) C4'-P energy: -61.239
bonds (distance) P-C4' energy: -61.830
flat angles C4'-P-C4' energy: -66.039
flat angles P-C4'-P energy: -42.865
tors. eta vs tors. theta energy: -92.645
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: 6, replica: 7
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -1025.661243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.661243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.001993 (E_RNA)
where:
Base-Base interactions energy: -691.560
where: short stacking energy: -307.986
Base-Backbone interact. energy: -3.389
local terms energy: -332.052799
where:
bonds (distance) C4'-P energy: -52.848
bonds (distance) P-C4' energy: -67.955
flat angles C4'-P-C4' energy: -71.973
flat angles P-C4'-P energy: -47.355
tors. eta vs tors. theta energy: -91.921
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -895.527459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.527459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.067923 (E_RNA)
where:
Base-Base interactions energy: -606.766
where: short stacking energy: -243.265
Base-Backbone interact. energy: 5.465
local terms energy: -294.767565
where:
bonds (distance) C4'-P energy: -61.410
bonds (distance) P-C4' energy: -55.798
flat angles C4'-P-C4' energy: -72.953
flat angles P-C4'-P energy: -45.427
tors. eta vs tors. theta energy: -59.179
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: 8, replica: 8
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -843.917880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.917880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.175142 (E_RNA)
where:
Base-Base interactions energy: -582.681
where: short stacking energy: -243.258
Base-Backbone interact. energy: -0.327
local terms energy: -262.166812
where:
bonds (distance) C4'-P energy: -46.373
bonds (distance) P-C4' energy: -51.055
flat angles C4'-P-C4' energy: -58.381
flat angles P-C4'-P energy: -37.320
tors. eta vs tors. theta energy: -69.038
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: 9, replica: 1
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -794.346841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.346841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.529980 (E_RNA)
where:
Base-Base interactions energy: -533.975
where: short stacking energy: -219.754
Base-Backbone interact. energy: -0.584
local terms energy: -260.971313
where:
bonds (distance) C4'-P energy: -53.808
bonds (distance) P-C4' energy: -50.584
flat angles C4'-P-C4' energy: -66.895
flat angles P-C4'-P energy: -27.423
tors. eta vs tors. theta energy: -62.261
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: 10, replica: 5
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -690.765793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.765793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.579881 (E_RNA)
where:
Base-Base interactions energy: -443.286
where: short stacking energy: -182.433
Base-Backbone interact. energy: -0.505
local terms energy: -249.788375
where:
bonds (distance) C4'-P energy: -59.114
bonds (distance) P-C4' energy: -62.457
flat angles C4'-P-C4' energy: -46.218
flat angles P-C4'-P energy: -44.988
tors. eta vs tors. theta energy: -37.010
Dist. restrs. and SS energy: 2.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -1211.827235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.827235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.740788 (E_RNA)
where:
Base-Base interactions energy: -826.852
where: short stacking energy: -371.895
Base-Backbone interact. energy: -0.272
local terms energy: -385.616913
where:
bonds (distance) C4'-P energy: -64.598
bonds (distance) P-C4' energy: -72.456
flat angles C4'-P-C4' energy: -81.908
flat angles P-C4'-P energy: -53.551
tors. eta vs tors. theta energy: -113.104
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: 2, replica: 9
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -1156.923425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.923425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.398979 (E_RNA)
where:
Base-Base interactions energy: -779.736
where: short stacking energy: -368.557
Base-Backbone interact. energy: -0.697
local terms energy: -376.965404
where:
bonds (distance) C4'-P energy: -65.739
bonds (distance) P-C4' energy: -62.321
flat angles C4'-P-C4' energy: -85.966
flat angles P-C4'-P energy: -47.841
tors. eta vs tors. theta energy: -115.098
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: 10
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -1118.284076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.284076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.791535 (E_RNA)
where:
Base-Base interactions energy: -771.052
where: short stacking energy: -336.574
Base-Backbone interact. energy: -0.509
local terms energy: -347.230531
where:
bonds (distance) C4'-P energy: -55.629
bonds (distance) P-C4' energy: -61.098
flat angles C4'-P-C4' energy: -71.845
flat angles P-C4'-P energy: -55.870
tors. eta vs tors. theta energy: -102.787
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -1098.194676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.194676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.231264 (E_RNA)
where:
Base-Base interactions energy: -755.039
where: short stacking energy: -321.140
Base-Backbone interact. energy: -1.510
local terms energy: -342.682495
where:
bonds (distance) C4'-P energy: -54.117
bonds (distance) P-C4' energy: -62.112
flat angles C4'-P-C4' energy: -77.264
flat angles P-C4'-P energy: -51.108
tors. eta vs tors. theta energy: -98.081
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: 5, replica: 6
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -1057.263862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.263862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.422748 (E_RNA)
where:
Base-Base interactions energy: -701.381
where: short stacking energy: -328.430
Base-Backbone interact. energy: 2.831
local terms energy: -360.873382
where:
bonds (distance) C4'-P energy: -61.115
bonds (distance) P-C4' energy: -70.071
flat angles C4'-P-C4' energy: -72.923
flat angles P-C4'-P energy: -52.852
tors. eta vs tors. theta energy: -103.913
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: 6, replica: 7
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -1003.321697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.321697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.613394 (E_RNA)
where:
Base-Base interactions energy: -714.613
where: short stacking energy: -307.884
Base-Backbone interact. energy: -0.517
local terms energy: -288.483413
where:
bonds (distance) C4'-P energy: -43.691
bonds (distance) P-C4' energy: -61.957
flat angles C4'-P-C4' energy: -58.536
flat angles P-C4'-P energy: -42.201
tors. eta vs tors. theta energy: -82.098
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -883.310716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.310716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.939578 (E_RNA)
where:
Base-Base interactions energy: -595.130
where: short stacking energy: -242.774
Base-Backbone interact. energy: 0.198
local terms energy: -289.007573
where:
bonds (distance) C4'-P energy: -53.136
bonds (distance) P-C4' energy: -68.936
flat angles C4'-P-C4' energy: -67.742
flat angles P-C4'-P energy: -33.452
tors. eta vs tors. theta energy: -65.741
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: 8, replica: 8
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -845.967863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.967863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.867001 (E_RNA)
where:
Base-Base interactions energy: -566.179
where: short stacking energy: -246.028
Base-Backbone interact. energy: -2.104
local terms energy: -278.584344
where:
bonds (distance) C4'-P energy: -57.162
bonds (distance) P-C4' energy: -50.549
flat angles C4'-P-C4' energy: -66.001
flat angles P-C4'-P energy: -35.134
tors. eta vs tors. theta energy: -69.739
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -775.676798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.676798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.853060 (E_RNA)
where:
Base-Base interactions energy: -527.605
where: short stacking energy: -228.859
Base-Backbone interact. energy: 6.051
local terms energy: -255.298374
where:
bonds (distance) C4'-P energy: -54.668
bonds (distance) P-C4' energy: -60.369
flat angles C4'-P-C4' energy: -55.479
flat angles P-C4'-P energy: -35.359
tors. eta vs tors. theta energy: -49.423
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -740.402722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.402722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.024827 (E_RNA)
where:
Base-Base interactions energy: -510.457
where: short stacking energy: -198.620
Base-Backbone interact. energy: -1.085
local terms energy: -229.482663
where:
bonds (distance) C4'-P energy: -47.601
bonds (distance) P-C4' energy: -50.462
flat angles C4'-P-C4' energy: -44.847
flat angles P-C4'-P energy: -41.141
tors. eta vs tors. theta energy: -45.431
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -1208.844361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.844361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.444264 (E_RNA)
where:
Base-Base interactions energy: -813.909
where: short stacking energy: -367.735
Base-Backbone interact. energy: -0.540
local terms energy: -394.995285
where:
bonds (distance) C4'-P energy: -72.798
bonds (distance) P-C4' energy: -76.592
flat angles C4'-P-C4' energy: -76.810
flat angles P-C4'-P energy: -55.446
tors. eta vs tors. theta energy: -113.349
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -1152.536956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.536956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.635050 (E_RNA)
where:
Base-Base interactions energy: -776.993
where: short stacking energy: -358.935
Base-Backbone interact. energy: 0.145
local terms energy: -375.787231
where:
bonds (distance) C4'-P energy: -69.878
bonds (distance) P-C4' energy: -73.812
flat angles C4'-P-C4' energy: -71.301
flat angles P-C4'-P energy: -54.468
tors. eta vs tors. theta energy: -106.329
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -1125.232997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.232997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.877816 (E_RNA)
where:
Base-Base interactions energy: -764.202
where: short stacking energy: -341.610
Base-Backbone interact. energy: -1.047
local terms energy: -360.629039
where:
bonds (distance) C4'-P energy: -65.277
bonds (distance) P-C4' energy: -63.306
flat angles C4'-P-C4' energy: -82.470
flat angles P-C4'-P energy: -51.781
tors. eta vs tors. theta energy: -97.794
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: 92
Temperature: 1.050000
Total energy: -1077.783569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.783569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.110289 (E_RNA)
where:
Base-Base interactions energy: -757.752
where: short stacking energy: -323.320
Base-Backbone interact. energy: 2.972
local terms energy: -326.330259
where:
bonds (distance) C4'-P energy: -60.906
bonds (distance) P-C4' energy: -65.783
flat angles C4'-P-C4' energy: -63.450
flat angles P-C4'-P energy: -49.823
tors. eta vs tors. theta energy: -86.368
Dist. restrs. and SS energy: 3.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -1057.956438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.956438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.419823 (E_RNA)
where:
Base-Base interactions energy: -720.921
where: short stacking energy: -325.686
Base-Backbone interact. energy: -1.303
local terms energy: -337.195500
where:
bonds (distance) C4'-P energy: -65.652
bonds (distance) P-C4' energy: -57.252
flat angles C4'-P-C4' energy: -74.789
flat angles P-C4'-P energy: -42.206
tors. eta vs tors. theta energy: -97.297
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -1023.094337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.094337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.618398 (E_RNA)
where:
Base-Base interactions energy: -711.338
where: short stacking energy: -309.455
Base-Backbone interact. energy: -0.539
local terms energy: -311.741423
where:
bonds (distance) C4'-P energy: -57.051
bonds (distance) P-C4' energy: -55.590
flat angles C4'-P-C4' energy: -67.345
flat angles P-C4'-P energy: -43.933
tors. eta vs tors. theta energy: -87.823
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -885.464541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.464541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.378399 (E_RNA)
where:
Base-Base interactions energy: -584.960
where: short stacking energy: -251.610
Base-Backbone interact. energy: -0.634
local terms energy: -300.784638
where:
bonds (distance) C4'-P energy: -58.299
bonds (distance) P-C4' energy: -64.784
flat angles C4'-P-C4' energy: -65.105
flat angles P-C4'-P energy: -43.245
tors. eta vs tors. theta energy: -69.353
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: 8, replica: 8
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -827.200575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.200575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.700800 (E_RNA)
where:
Base-Base interactions energy: -556.305
where: short stacking energy: -237.763
Base-Backbone interact. energy: -0.787
local terms energy: -270.607868
where:
bonds (distance) C4'-P energy: -62.418
bonds (distance) P-C4' energy: -63.127
flat angles C4'-P-C4' energy: -62.721
flat angles P-C4'-P energy: -33.187
tors. eta vs tors. theta energy: -49.155
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: 9, replica: 5
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -749.009308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.009308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.042670 (E_RNA)
where:
Base-Base interactions energy: -501.726
where: short stacking energy: -209.506
Base-Backbone interact. energy: -0.669
local terms energy: -247.648294
where:
bonds (distance) C4'-P energy: -49.760
bonds (distance) P-C4' energy: -52.312
flat angles C4'-P-C4' energy: -53.549
flat angles P-C4'-P energy: -40.899
tors. eta vs tors. theta energy: -51.128
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -734.442763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.442763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.169168 (E_RNA)
where:
Base-Base interactions energy: -519.217
where: short stacking energy: -215.028
Base-Backbone interact. energy: -1.470
local terms energy: -214.481603
where:
bonds (distance) C4'-P energy: -42.555
bonds (distance) P-C4' energy: -54.791
flat angles C4'-P-C4' energy: -49.453
flat angles P-C4'-P energy: -27.644
tors. eta vs tors. theta energy: -40.039
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -1228.361438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.361438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.562010 (E_RNA)
where:
Base-Base interactions energy: -837.654
where: short stacking energy: -379.441
Base-Backbone interact. energy: -1.433
local terms energy: -389.474801
where:
bonds (distance) C4'-P energy: -63.217
bonds (distance) P-C4' energy: -71.031
flat angles C4'-P-C4' energy: -85.725
flat angles P-C4'-P energy: -51.302
tors. eta vs tors. theta energy: -118.200
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -1173.064277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.064277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.364369 (E_RNA)
where:
Base-Base interactions energy: -817.474
where: short stacking energy: -366.264
Base-Backbone interact. energy: -0.380
local terms energy: -355.510868
where:
bonds (distance) C4'-P energy: -62.426
bonds (distance) P-C4' energy: -65.507
flat angles C4'-P-C4' energy: -69.137
flat angles P-C4'-P energy: -50.203
tors. eta vs tors. theta energy: -108.238
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: 10
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -1130.449089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.449089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.821891 (E_RNA)
where:
Base-Base interactions energy: -771.006
where: short stacking energy: -368.054
Base-Backbone interact. energy: 2.970
local terms energy: -362.785360
where:
bonds (distance) C4'-P energy: -63.944
bonds (distance) P-C4' energy: -68.630
flat angles C4'-P-C4' energy: -79.456
flat angles P-C4'-P energy: -47.988
tors. eta vs tors. theta energy: -102.768
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -1104.711573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.711573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.121795 (E_RNA)
where:
Base-Base interactions energy: -760.998
where: short stacking energy: -316.805
Base-Backbone interact. energy: -0.625
local terms energy: -343.499159
where:
bonds (distance) C4'-P energy: -59.833
bonds (distance) P-C4' energy: -68.336
flat angles C4'-P-C4' energy: -76.402
flat angles P-C4'-P energy: -49.320
tors. eta vs tors. theta energy: -89.609
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -1057.869445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.869445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.316602 (E_RNA)
where:
Base-Base interactions energy: -705.748
where: short stacking energy: -318.952
Base-Backbone interact. energy: -2.174
local terms energy: -351.394550
where:
bonds (distance) C4'-P energy: -71.734
bonds (distance) P-C4' energy: -67.346
flat angles C4'-P-C4' energy: -74.571
flat angles P-C4'-P energy: -43.576
tors. eta vs tors. theta energy: -94.168
Dist. restrs. and SS energy: 1.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -957.305305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.305305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.212591 (E_RNA)
where:
Base-Base interactions energy: -655.830
where: short stacking energy: -262.620
Base-Backbone interact. energy: -2.357
local terms energy: -300.025567
where:
bonds (distance) C4'-P energy: -67.470
bonds (distance) P-C4' energy: -61.692
flat angles C4'-P-C4' energy: -66.406
flat angles P-C4'-P energy: -39.887
tors. eta vs tors. theta energy: -64.571
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: 7, replica: 2
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -886.228056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.228056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.691811 (E_RNA)
where:
Base-Base interactions energy: -591.445
where: short stacking energy: -267.515
Base-Backbone interact. energy: -0.010
local terms energy: -295.236640
where:
bonds (distance) C4'-P energy: -50.392
bonds (distance) P-C4' energy: -60.758
flat angles C4'-P-C4' energy: -66.498
flat angles P-C4'-P energy: -53.199
tors. eta vs tors. theta energy: -64.389
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -869.677451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.677451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.523584 (E_RNA)
where:
Base-Base interactions energy: -592.770
where: short stacking energy: -257.436
Base-Backbone interact. energy: -1.231
local terms energy: -276.522307
where:
bonds (distance) C4'-P energy: -50.846
bonds (distance) P-C4' energy: -61.683
flat angles C4'-P-C4' energy: -56.783
flat angles P-C4'-P energy: -39.360
tors. eta vs tors. theta energy: -67.851
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -758.030843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.030843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.317599 (E_RNA)
where:
Base-Base interactions energy: -507.855
where: short stacking energy: -218.320
Base-Backbone interact. energy: 2.134
local terms energy: -253.596670
where:
bonds (distance) C4'-P energy: -66.017
bonds (distance) P-C4' energy: -65.924
flat angles C4'-P-C4' energy: -50.609
flat angles P-C4'-P energy: -30.367
tors. eta vs tors. theta energy: -40.679
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: 10, replica: 1
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -740.620505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.620505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.524024 (E_RNA)
where:
Base-Base interactions energy: -509.042
where: short stacking energy: -206.714
Base-Backbone interact. energy: -0.868
local terms energy: -231.613884
where:
bonds (distance) C4'-P energy: -54.462
bonds (distance) P-C4' energy: -61.248
flat angles C4'-P-C4' energy: -51.750
flat angles P-C4'-P energy: -32.690
tors. eta vs tors. theta energy: -31.464
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -1215.534449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.534449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.829829 (E_RNA)
where:
Base-Base interactions energy: -816.964
where: short stacking energy: -367.533
Base-Backbone interact. energy: -0.998
local terms energy: -397.868187
where:
bonds (distance) C4'-P energy: -72.869
bonds (distance) P-C4' energy: -71.294
flat angles C4'-P-C4' energy: -82.862
flat angles P-C4'-P energy: -59.323
tors. eta vs tors. theta energy: -111.521
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -1158.404948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.404948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.200484 (E_RNA)
where:
Base-Base interactions energy: -789.869
where: short stacking energy: -351.229
Base-Backbone interact. energy: 1.607
local terms energy: -370.939026
where:
bonds (distance) C4'-P energy: -71.594
bonds (distance) P-C4' energy: -74.851
flat angles C4'-P-C4' energy: -73.193
flat angles P-C4'-P energy: -51.136
tors. eta vs tors. theta energy: -100.164
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: 10
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -1162.094379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.094379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.660520 (E_RNA)
where:
Base-Base interactions energy: -818.194
where: short stacking energy: -367.063
Base-Backbone interact. energy: -0.525
local terms energy: -343.942322
where:
bonds (distance) C4'-P energy: -63.637
bonds (distance) P-C4' energy: -62.513
flat angles C4'-P-C4' energy: -68.334
flat angles P-C4'-P energy: -44.853
tors. eta vs tors. theta energy: -104.605
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -1106.948738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.948738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.074311 (E_RNA)
where:
Base-Base interactions energy: -762.869
where: short stacking energy: -338.944
Base-Backbone interact. energy: -1.116
local terms energy: -344.089687
where:
bonds (distance) C4'-P energy: -66.135
bonds (distance) P-C4' energy: -61.353
flat angles C4'-P-C4' energy: -81.392
flat angles P-C4'-P energy: -44.415
tors. eta vs tors. theta energy: -90.795
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -1052.961504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.961504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.617204 (E_RNA)
where:
Base-Base interactions energy: -719.251
where: short stacking energy: -325.756
Base-Backbone interact. energy: -0.974
local terms energy: -333.392038
where:
bonds (distance) C4'-P energy: -61.714
bonds (distance) P-C4' energy: -57.298
flat angles C4'-P-C4' energy: -71.349
flat angles P-C4'-P energy: -48.946
tors. eta vs tors. theta energy: -94.085
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -973.877553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.877553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.024987 (E_RNA)
where:
Base-Base interactions energy: -658.657
where: short stacking energy: -277.584
Base-Backbone interact. energy: -0.730
local terms energy: -315.637904
where:
bonds (distance) C4'-P energy: -60.106
bonds (distance) P-C4' energy: -66.813
flat angles C4'-P-C4' energy: -71.394
flat angles P-C4'-P energy: -43.854
tors. eta vs tors. theta energy: -73.471
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -912.986815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.986815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.444069 (E_RNA)
where:
Base-Base interactions energy: -625.741
where: short stacking energy: -270.489
Base-Backbone interact. energy: -1.692
local terms energy: -286.010889
where:
bonds (distance) C4'-P energy: -58.840
bonds (distance) P-C4' energy: -74.164
flat angles C4'-P-C4' energy: -56.152
flat angles P-C4'-P energy: -32.850
tors. eta vs tors. theta energy: -64.005
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: 8, replica: 8
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -818.568693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.568693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.214011 (E_RNA)
where:
Base-Base interactions energy: -538.414
where: short stacking energy: -227.348
Base-Backbone interact. energy: -0.759
local terms energy: -280.041097
where:
bonds (distance) C4'-P energy: -60.352
bonds (distance) P-C4' energy: -58.422
flat angles C4'-P-C4' energy: -71.041
flat angles P-C4'-P energy: -30.529
tors. eta vs tors. theta energy: -59.697
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -769.549700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.549700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.145492 (E_RNA)
where:
Base-Base interactions energy: -526.590
where: short stacking energy: -223.742
Base-Backbone interact. energy: -1.028
local terms energy: -246.527022
where:
bonds (distance) C4'-P energy: -56.989
bonds (distance) P-C4' energy: -54.498
flat angles C4'-P-C4' energy: -54.071
flat angles P-C4'-P energy: -33.691
tors. eta vs tors. theta energy: -47.279
Dist. restrs. and SS energy: 4.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -742.374289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.374289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.798363 (E_RNA)
where:
Base-Base interactions energy: -501.956
where: short stacking energy: -215.986
Base-Backbone interact. energy: -2.177
local terms energy: -239.665702
where:
bonds (distance) C4'-P energy: -47.388
bonds (distance) P-C4' energy: -49.259
flat angles C4'-P-C4' energy: -56.113
flat angles P-C4'-P energy: -38.412
tors. eta vs tors. theta energy: -48.494
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -1205.669910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.669910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.041243 (E_RNA)
where:
Base-Base interactions energy: -828.896
where: short stacking energy: -373.351
Base-Backbone interact. energy: 0.755
local terms energy: -377.900159
where:
bonds (distance) C4'-P energy: -60.317
bonds (distance) P-C4' energy: -73.445
flat angles C4'-P-C4' energy: -81.043
flat angles P-C4'-P energy: -52.749
tors. eta vs tors. theta energy: -110.346
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: 9
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -1190.086711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.086711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.666733 (E_RNA)
where:
Base-Base interactions energy: -818.198
where: short stacking energy: -369.331
Base-Backbone interact. energy: -0.527
local terms energy: -371.942012
where:
bonds (distance) C4'-P energy: -63.926
bonds (distance) P-C4' energy: -65.196
flat angles C4'-P-C4' energy: -80.196
flat angles P-C4'-P energy: -48.975
tors. eta vs tors. theta energy: -113.649
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: 3, replica: 10
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -1155.169525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.169525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.719335 (E_RNA)
where:
Base-Base interactions energy: -790.893
where: short stacking energy: -343.032
Base-Backbone interact. energy: -1.141
local terms energy: -363.684944
where:
bonds (distance) C4'-P energy: -62.854
bonds (distance) P-C4' energy: -69.229
flat angles C4'-P-C4' energy: -78.537
flat angles P-C4'-P energy: -44.082
tors. eta vs tors. theta energy: -108.983
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -1134.775881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.775881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.149947 (E_RNA)
where:
Base-Base interactions energy: -782.249
where: short stacking energy: -328.748
Base-Backbone interact. energy: -2.207
local terms energy: -350.693574
where:
bonds (distance) C4'-P energy: -52.261
bonds (distance) P-C4' energy: -66.146
flat angles C4'-P-C4' energy: -79.222
flat angles P-C4'-P energy: -55.545
tors. eta vs tors. theta energy: -97.520
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -1043.194209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.194209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.520670 (E_RNA)
where:
Base-Base interactions energy: -712.567
where: short stacking energy: -322.997
Base-Backbone interact. energy: -1.248
local terms energy: -329.705764
where:
bonds (distance) C4'-P energy: -54.035
bonds (distance) P-C4' energy: -66.772
flat angles C4'-P-C4' energy: -62.053
flat angles P-C4'-P energy: -53.681
tors. eta vs tors. theta energy: -93.166
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -984.933151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.933151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.425124 (E_RNA)
where:
Base-Base interactions energy: -659.658
where: short stacking energy: -277.962
Base-Backbone interact. energy: -0.563
local terms energy: -325.203881
where:
bonds (distance) C4'-P energy: -73.851
bonds (distance) P-C4' energy: -66.960
flat angles C4'-P-C4' energy: -73.391
flat angles P-C4'-P energy: -33.298
tors. eta vs tors. theta energy: -77.704
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: 7, replica: 2
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -901.381665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.381665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.073355 (E_RNA)
where:
Base-Base interactions energy: -603.366
where: short stacking energy: -269.571
Base-Backbone interact. energy: -0.990
local terms energy: -297.717918
where:
bonds (distance) C4'-P energy: -60.493
bonds (distance) P-C4' energy: -55.180
flat angles C4'-P-C4' energy: -62.488
flat angles P-C4'-P energy: -42.725
tors. eta vs tors. theta energy: -76.831
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -799.804021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.804021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.580847 (E_RNA)
where:
Base-Base interactions energy: -535.098
where: short stacking energy: -220.602
Base-Backbone interact. energy: -1.993
local terms energy: -266.490206
where:
bonds (distance) C4'-P energy: -54.772
bonds (distance) P-C4' energy: -66.509
flat angles C4'-P-C4' energy: -58.533
flat angles P-C4'-P energy: -35.819
tors. eta vs tors. theta energy: -50.858
Dist. restrs. and SS energy: 3.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -774.976966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.976966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.272965 (E_RNA)
where:
Base-Base interactions energy: -519.280
where: short stacking energy: -221.749
Base-Backbone interact. energy: -1.797
local terms energy: -255.195825
where:
bonds (distance) C4'-P energy: -68.709
bonds (distance) P-C4' energy: -40.506
flat angles C4'-P-C4' energy: -59.395
flat angles P-C4'-P energy: -31.970
tors. eta vs tors. theta energy: -54.615
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -765.218564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.218564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.771737 (E_RNA)
where:
Base-Base interactions energy: -524.717
where: short stacking energy: -221.849
Base-Backbone interact. energy: 0.536
local terms energy: -241.590854
where:
bonds (distance) C4'-P energy: -59.172
bonds (distance) P-C4' energy: -51.948
flat angles C4'-P-C4' energy: -56.630
flat angles P-C4'-P energy: -34.934
tors. eta vs tors. theta energy: -38.907
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: 1, replica: 3
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -1212.089626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.089626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.454908 (E_RNA)
where:
Base-Base interactions energy: -832.572
where: short stacking energy: -370.722
Base-Backbone interact. energy: -0.362
local terms energy: -379.520975
where:
bonds (distance) C4'-P energy: -75.769
bonds (distance) P-C4' energy: -72.774
flat angles C4'-P-C4' energy: -71.893
flat angles P-C4'-P energy: -49.987
tors. eta vs tors. theta energy: -109.098
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -1199.211612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.211612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.561210 (E_RNA)
where:
Base-Base interactions energy: -807.466
where: short stacking energy: -369.056
Base-Backbone interact. energy: -0.880
local terms energy: -392.215732
where:
bonds (distance) C4'-P energy: -71.531
bonds (distance) P-C4' energy: -71.322
flat angles C4'-P-C4' energy: -80.643
flat angles P-C4'-P energy: -55.994
tors. eta vs tors. theta energy: -112.725
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -1143.795595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.795595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.407147 (E_RNA)
where:
Base-Base interactions energy: -791.581
where: short stacking energy: -362.531
Base-Backbone interact. energy: 1.116
local terms energy: -353.942830
where:
bonds (distance) C4'-P energy: -66.485
bonds (distance) P-C4' energy: -64.200
flat angles C4'-P-C4' energy: -77.372
flat angles P-C4'-P energy: -43.127
tors. eta vs tors. theta energy: -102.759
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -1144.265332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.265332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.975862 (E_RNA)
where:
Base-Base interactions energy: -778.427
where: short stacking energy: -349.508
Base-Backbone interact. energy: -0.178
local terms energy: -366.371806
where:
bonds (distance) C4'-P energy: -68.347
bonds (distance) P-C4' energy: -68.331
flat angles C4'-P-C4' energy: -78.645
flat angles P-C4'-P energy: -54.935
tors. eta vs tors. theta energy: -96.114
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: 5, replica: 6
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -993.909044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.909044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.622118 (E_RNA)
where:
Base-Base interactions energy: -656.786
where: short stacking energy: -306.894
Base-Backbone interact. energy: -1.316
local terms energy: -336.519795
where:
bonds (distance) C4'-P energy: -68.561
bonds (distance) P-C4' energy: -61.966
flat angles C4'-P-C4' energy: -68.634
flat angles P-C4'-P energy: -44.136
tors. eta vs tors. theta energy: -93.223
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: 7
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -972.510199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.510199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.209072 (E_RNA)
where:
Base-Base interactions energy: -670.540
where: short stacking energy: -301.325
Base-Backbone interact. energy: 9.279
local terms energy: -312.948144
where:
bonds (distance) C4'-P energy: -52.329
bonds (distance) P-C4' energy: -54.601
flat angles C4'-P-C4' energy: -63.249
flat angles P-C4'-P energy: -52.629
tors. eta vs tors. theta energy: -90.141
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -904.491014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.491014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.534363 (E_RNA)
where:
Base-Base interactions energy: -619.924
where: short stacking energy: -258.695
Base-Backbone interact. energy: -0.986
local terms energy: -284.624854
where:
bonds (distance) C4'-P energy: -55.623
bonds (distance) P-C4' energy: -65.883
flat angles C4'-P-C4' energy: -61.750
flat angles P-C4'-P energy: -33.963
tors. eta vs tors. theta energy: -67.407
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: 8, replica: 1
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -799.860928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.860928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.674635 (E_RNA)
where:
Base-Base interactions energy: -554.020
where: short stacking energy: -236.713
Base-Backbone interact. energy: 0.077
local terms energy: -246.731534
where:
bonds (distance) C4'-P energy: -48.076
bonds (distance) P-C4' energy: -57.395
flat angles C4'-P-C4' energy: -55.398
flat angles P-C4'-P energy: -39.972
tors. eta vs tors. theta energy: -45.891
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: 9, replica: 8
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -808.565681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.565681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.277453 (E_RNA)
where:
Base-Base interactions energy: -556.505
where: short stacking energy: -234.148
Base-Backbone interact. energy: 2.587
local terms energy: -255.359300
where:
bonds (distance) C4'-P energy: -52.911
bonds (distance) P-C4' energy: -55.925
flat angles C4'-P-C4' energy: -52.229
flat angles P-C4'-P energy: -35.959
tors. eta vs tors. theta energy: -58.336
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: 10, replica: 5
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -730.408205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.408205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.458703 (E_RNA)
where:
Base-Base interactions energy: -496.144
where: short stacking energy: -190.927
Base-Backbone interact. energy: 2.215
local terms energy: -237.529129
where:
bonds (distance) C4'-P energy: -54.316
bonds (distance) P-C4' energy: -46.849
flat angles C4'-P-C4' energy: -52.564
flat angles P-C4'-P energy: -42.157
tors. eta vs tors. theta energy: -41.644
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: 1, replica: 3
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -1201.155383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.155383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.387953 (E_RNA)
where:
Base-Base interactions energy: -813.286
where: short stacking energy: -375.733
Base-Backbone interact. energy: -0.758
local terms energy: -387.343866
where:
bonds (distance) C4'-P energy: -71.877
bonds (distance) P-C4' energy: -72.854
flat angles C4'-P-C4' energy: -75.215
flat angles P-C4'-P energy: -55.096
tors. eta vs tors. theta energy: -112.302
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: 9
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -1183.426354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.426354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.216676 (E_RNA)
where:
Base-Base interactions energy: -805.515
where: short stacking energy: -367.568
Base-Backbone interact. energy: 2.753
local terms energy: -381.454530
where:
bonds (distance) C4'-P energy: -66.124
bonds (distance) P-C4' energy: -66.374
flat angles C4'-P-C4' energy: -84.474
flat angles P-C4'-P energy: -57.569
tors. eta vs tors. theta energy: -106.912
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -1120.564126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.564126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.386756 (E_RNA)
where:
Base-Base interactions energy: -763.523
where: short stacking energy: -336.241
Base-Backbone interact. energy: 0.599
local terms energy: -358.463412
where:
bonds (distance) C4'-P energy: -70.702
bonds (distance) P-C4' energy: -60.649
flat angles C4'-P-C4' energy: -80.960
flat angles P-C4'-P energy: -50.422
tors. eta vs tors. theta energy: -95.731
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: 97
Temperature: 1.050000
Total energy: -1124.386369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.386369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.965507 (E_RNA)
where:
Base-Base interactions energy: -776.690
where: short stacking energy: -324.350
Base-Backbone interact. energy: -0.598
local terms energy: -347.677676
where:
bonds (distance) C4'-P energy: -66.871
bonds (distance) P-C4' energy: -66.610
flat angles C4'-P-C4' energy: -72.844
flat angles P-C4'-P energy: -49.836
tors. eta vs tors. theta energy: -91.517
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -985.167145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.167145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.925084 (E_RNA)
where:
Base-Base interactions energy: -679.457
where: short stacking energy: -298.093
Base-Backbone interact. energy: -0.559
local terms energy: -305.909003
where:
bonds (distance) C4'-P energy: -58.722
bonds (distance) P-C4' energy: -68.201
flat angles C4'-P-C4' energy: -58.340
flat angles P-C4'-P energy: -41.057
tors. eta vs tors. theta energy: -79.589
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: 2
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -934.675296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.675296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.956516 (E_RNA)
where:
Base-Base interactions energy: -631.202
where: short stacking energy: -255.881
Base-Backbone interact. energy: -1.468
local terms energy: -302.286771
where:
bonds (distance) C4'-P energy: -59.149
bonds (distance) P-C4' energy: -66.516
flat angles C4'-P-C4' energy: -61.729
flat angles P-C4'-P energy: -46.276
tors. eta vs tors. theta energy: -68.616
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -962.485689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.485689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.905087 (E_RNA)
where:
Base-Base interactions energy: -670.005
where: short stacking energy: -289.355
Base-Backbone interact. energy: -0.566
local terms energy: -292.333871
where:
bonds (distance) C4'-P energy: -49.927
bonds (distance) P-C4' energy: -61.167
flat angles C4'-P-C4' energy: -59.848
flat angles P-C4'-P energy: -47.448
tors. eta vs tors. theta energy: -73.943
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -768.305185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.305185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.619722 (E_RNA)
where:
Base-Base interactions energy: -512.554
where: short stacking energy: -220.109
Base-Backbone interact. energy: 1.251
local terms energy: -258.316230
where:
bonds (distance) C4'-P energy: -55.140
bonds (distance) P-C4' energy: -64.462
flat angles C4'-P-C4' energy: -57.976
flat angles P-C4'-P energy: -30.403
tors. eta vs tors. theta energy: -50.336
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: 9, replica: 8
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -778.635678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.635678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.333606 (E_RNA)
where:
Base-Base interactions energy: -532.405
where: short stacking energy: -217.180
Base-Backbone interact. energy: -0.135
local terms energy: -246.793596
where:
bonds (distance) C4'-P energy: -44.516
bonds (distance) P-C4' energy: -61.034
flat angles C4'-P-C4' energy: -64.076
flat angles P-C4'-P energy: -30.955
tors. eta vs tors. theta energy: -46.212
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: 10, replica: 5
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -770.164330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.164330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.261368 (E_RNA)
where:
Base-Base interactions energy: -523.875
where: short stacking energy: -203.213
Base-Backbone interact. energy: -2.149
local terms energy: -245.237633
where:
bonds (distance) C4'-P energy: -52.237
bonds (distance) P-C4' energy: -55.932
flat angles C4'-P-C4' energy: -53.729
flat angles P-C4'-P energy: -36.375
tors. eta vs tors. theta energy: -46.965
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -1179.404678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.404678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.567855 (E_RNA)
where:
Base-Base interactions energy: -802.011
where: short stacking energy: -357.852
Base-Backbone interact. energy: -0.192
local terms energy: -377.364330
where:
bonds (distance) C4'-P energy: -69.635
bonds (distance) P-C4' energy: -68.708
flat angles C4'-P-C4' energy: -80.093
flat angles P-C4'-P energy: -46.752
tors. eta vs tors. theta energy: -112.177
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -1203.675016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.675016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.524716 (E_RNA)
where:
Base-Base interactions energy: -838.873
where: short stacking energy: -370.170
Base-Backbone interact. energy: -1.867
local terms energy: -363.784704
where:
bonds (distance) C4'-P energy: -57.419
bonds (distance) P-C4' energy: -74.454
flat angles C4'-P-C4' energy: -71.345
flat angles P-C4'-P energy: -50.359
tors. eta vs tors. theta energy: -110.208
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: 3, replica: 4
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -1167.801297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.801297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.302380 (E_RNA)
where:
Base-Base interactions energy: -810.588
where: short stacking energy: -360.953
Base-Backbone interact. energy: 0.447
local terms energy: -358.160754
where:
bonds (distance) C4'-P energy: -70.174
bonds (distance) P-C4' energy: -63.951
flat angles C4'-P-C4' energy: -78.060
flat angles P-C4'-P energy: -47.127
tors. eta vs tors. theta energy: -98.849
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: 4, replica: 10
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -1124.060014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.060014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.292736 (E_RNA)
where:
Base-Base interactions energy: -768.388
where: short stacking energy: -361.791
Base-Backbone interact. energy: -0.430
local terms energy: -355.474432
where:
bonds (distance) C4'-P energy: -63.725
bonds (distance) P-C4' energy: -61.835
flat angles C4'-P-C4' energy: -75.850
flat angles P-C4'-P energy: -42.277
tors. eta vs tors. theta energy: -111.788
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -1016.752634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.752634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.589599 (E_RNA)
where:
Base-Base interactions energy: -687.522
where: short stacking energy: -293.152
Base-Backbone interact. energy: -1.210
local terms energy: -329.857911
where:
bonds (distance) C4'-P energy: -57.810
bonds (distance) P-C4' energy: -67.542
flat angles C4'-P-C4' energy: -63.383
flat angles P-C4'-P energy: -39.166
tors. eta vs tors. theta energy: -101.957
Dist. restrs. and SS energy: 1.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -938.360619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.360619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.159185 (E_RNA)
where:
Base-Base interactions energy: -638.317
where: short stacking energy: -278.639
Base-Backbone interact. energy: -3.200
local terms energy: -297.642297
where:
bonds (distance) C4'-P energy: -64.499
bonds (distance) P-C4' energy: -58.427
flat angles C4'-P-C4' energy: -65.681
flat angles P-C4'-P energy: -41.495
tors. eta vs tors. theta energy: -67.541
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: 7, replica: 7
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -962.079570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.079570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.583182 (E_RNA)
where:
Base-Base interactions energy: -680.827
where: short stacking energy: -288.116
Base-Backbone interact. energy: -1.437
local terms energy: -280.318419
where:
bonds (distance) C4'-P energy: -41.977
bonds (distance) P-C4' energy: -58.803
flat angles C4'-P-C4' energy: -65.125
flat angles P-C4'-P energy: -39.669
tors. eta vs tors. theta energy: -74.744
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -869.498615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.498615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.259506 (E_RNA)
where:
Base-Base interactions energy: -579.243
where: short stacking energy: -244.052
Base-Backbone interact. energy: -0.326
local terms energy: -290.690231
where:
bonds (distance) C4'-P energy: -62.043
bonds (distance) P-C4' energy: -52.715
flat angles C4'-P-C4' energy: -65.764
flat angles P-C4'-P energy: -47.719
tors. eta vs tors. theta energy: -62.450
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -784.798369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.798369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.415465 (E_RNA)
where:
Base-Base interactions energy: -526.945
where: short stacking energy: -215.616
Base-Backbone interact. energy: 0.101
local terms energy: -258.571397
where:
bonds (distance) C4'-P energy: -50.434
bonds (distance) P-C4' energy: -63.292
flat angles C4'-P-C4' energy: -55.759
flat angles P-C4'-P energy: -36.230
tors. eta vs tors. theta energy: -52.856
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: 10, replica: 8
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -751.367068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.367068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.264916 (E_RNA)
where:
Base-Base interactions energy: -516.841
where: short stacking energy: -205.881
Base-Backbone interact. energy: 0.121
local terms energy: -238.545148
where:
bonds (distance) C4'-P energy: -56.460
bonds (distance) P-C4' energy: -47.595
flat angles C4'-P-C4' energy: -60.196
flat angles P-C4'-P energy: -31.551
tors. eta vs tors. theta energy: -42.742
Dist. restrs. and SS energy: 3.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -1200.479102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.479102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.769101 (E_RNA)
where:
Base-Base interactions energy: -784.487
where: short stacking energy: -368.020
Base-Backbone interact. energy: -0.767
local terms energy: -415.514761
where:
bonds (distance) C4'-P energy: -74.205
bonds (distance) P-C4' energy: -78.061
flat angles C4'-P-C4' energy: -84.624
flat angles P-C4'-P energy: -69.501
tors. eta vs tors. theta energy: -109.124
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -1186.359800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.359800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.193611 (E_RNA)
where:
Base-Base interactions energy: -814.865
where: short stacking energy: -376.946
Base-Backbone interact. energy: -0.715
local terms energy: -371.613399
where:
bonds (distance) C4'-P energy: -53.461
bonds (distance) P-C4' energy: -69.072
flat angles C4'-P-C4' energy: -81.287
flat angles P-C4'-P energy: -55.442
tors. eta vs tors. theta energy: -112.351
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: 4
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -1149.762046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.762046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.536920 (E_RNA)
where:
Base-Base interactions energy: -776.900
where: short stacking energy: -335.997
Base-Backbone interact. energy: -0.520
local terms energy: -373.117321
where:
bonds (distance) C4'-P energy: -62.183
bonds (distance) P-C4' energy: -77.885
flat angles C4'-P-C4' energy: -69.601
flat angles P-C4'-P energy: -58.004
tors. eta vs tors. theta energy: -105.444
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: 4, replica: 10
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -1137.762295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.762295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.633861 (E_RNA)
where:
Base-Base interactions energy: -779.762
where: short stacking energy: -343.817
Base-Backbone interact. energy: -1.229
local terms energy: -357.642452
where:
bonds (distance) C4'-P energy: -64.585
bonds (distance) P-C4' energy: -75.192
flat angles C4'-P-C4' energy: -75.632
flat angles P-C4'-P energy: -44.527
tors. eta vs tors. theta energy: -97.707
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: 5, replica: 6
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -999.325994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.325994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.386393 (E_RNA)
where:
Base-Base interactions energy: -690.247
where: short stacking energy: -288.128
Base-Backbone interact. energy: 0.525
local terms energy: -311.664276
where:
bonds (distance) C4'-P energy: -50.374
bonds (distance) P-C4' energy: -63.762
flat angles C4'-P-C4' energy: -69.426
flat angles P-C4'-P energy: -45.372
tors. eta vs tors. theta energy: -82.730
Dist. restrs. and SS energy: 2.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -955.437960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.437960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.736447 (E_RNA)
where:
Base-Base interactions energy: -661.426
where: short stacking energy: -282.687
Base-Backbone interact. energy: 1.552
local terms energy: -295.861927
where:
bonds (distance) C4'-P energy: -57.384
bonds (distance) P-C4' energy: -57.320
flat angles C4'-P-C4' energy: -70.802
flat angles P-C4'-P energy: -43.065
tors. eta vs tors. theta energy: -67.292
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -941.869447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.869447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.481232 (E_RNA)
where:
Base-Base interactions energy: -641.330
where: short stacking energy: -270.701
Base-Backbone interact. energy: -0.939
local terms energy: -300.211633
where:
bonds (distance) C4'-P energy: -51.605
bonds (distance) P-C4' energy: -66.032
flat angles C4'-P-C4' energy: -56.992
flat angles P-C4'-P energy: -46.346
tors. eta vs tors. theta energy: -79.237
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -816.275456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.275456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.886211 (E_RNA)
where:
Base-Base interactions energy: -552.340
where: short stacking energy: -234.020
Base-Backbone interact. energy: -0.432
local terms energy: -264.113623
where:
bonds (distance) C4'-P energy: -57.747
bonds (distance) P-C4' energy: -62.844
flat angles C4'-P-C4' energy: -53.523
flat angles P-C4'-P energy: -38.961
tors. eta vs tors. theta energy: -51.039
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -819.652245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.652245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.504017 (E_RNA)
where:
Base-Base interactions energy: -543.871
where: short stacking energy: -223.059
Base-Backbone interact. energy: 0.898
local terms energy: -277.530314
where:
bonds (distance) C4'-P energy: -59.759
bonds (distance) P-C4' energy: -48.457
flat angles C4'-P-C4' energy: -66.741
flat angles P-C4'-P energy: -41.366
tors. eta vs tors. theta energy: -61.207
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -764.910468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.910468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.938706 (E_RNA)
where:
Base-Base interactions energy: -528.177
where: short stacking energy: -233.550
Base-Backbone interact. energy: -0.065
local terms energy: -237.696176
where:
bonds (distance) C4'-P energy: -55.092
bonds (distance) P-C4' energy: -48.784
flat angles C4'-P-C4' energy: -43.910
flat angles P-C4'-P energy: -31.858
tors. eta vs tors. theta energy: -58.052
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: 1, replica: 3
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -1204.691575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.691575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.743498 (E_RNA)
where:
Base-Base interactions energy: -825.909
where: short stacking energy: -366.499
Base-Backbone interact. energy: 1.508
local terms energy: -381.342301
where:
bonds (distance) C4'-P energy: -70.182
bonds (distance) P-C4' energy: -66.254
flat angles C4'-P-C4' energy: -75.321
flat angles P-C4'-P energy: -57.217
tors. eta vs tors. theta energy: -112.369
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -1167.639473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.639473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.854273 (E_RNA)
where:
Base-Base interactions energy: -783.407
where: short stacking energy: -360.932
Base-Backbone interact. energy: -1.482
local terms energy: -383.964383
where:
bonds (distance) C4'-P energy: -72.568
bonds (distance) P-C4' energy: -62.298
flat angles C4'-P-C4' energy: -84.407
flat angles P-C4'-P energy: -61.077
tors. eta vs tors. theta energy: -103.614
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: 100
Temperature: 1.000000
Total energy: -1158.797114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.797114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.409943 (E_RNA)
where:
Base-Base interactions energy: -818.394
where: short stacking energy: -343.569
Base-Backbone interact. energy: -0.237
local terms energy: -340.778557
where:
bonds (distance) C4'-P energy: -70.305
bonds (distance) P-C4' energy: -60.593
flat angles C4'-P-C4' energy: -73.859
flat angles P-C4'-P energy: -43.971
tors. eta vs tors. theta energy: -92.050
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -1107.589456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.589456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.149232 (E_RNA)
where:
Base-Base interactions energy: -760.470
where: short stacking energy: -346.533
Base-Backbone interact. energy: -0.404
local terms energy: -347.275248
where:
bonds (distance) C4'-P energy: -61.924
bonds (distance) P-C4' energy: -67.953
flat angles C4'-P-C4' energy: -66.351
flat angles P-C4'-P energy: -51.676
tors. eta vs tors. theta energy: -99.370
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: 5, replica: 2
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -991.329131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.329131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.068535 (E_RNA)
where:
Base-Base interactions energy: -671.336
where: short stacking energy: -284.104
Base-Backbone interact. energy: -1.889
local terms energy: -318.843916
where:
bonds (distance) C4'-P energy: -67.021
bonds (distance) P-C4' energy: -73.198
flat angles C4'-P-C4' energy: -63.391
flat angles P-C4'-P energy: -41.246
tors. eta vs tors. theta energy: -73.988
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: 6
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -958.412246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.412246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.918752 (E_RNA)
where:
Base-Base interactions energy: -653.241
where: short stacking energy: -284.051
Base-Backbone interact. energy: 1.173
local terms energy: -309.851383
where:
bonds (distance) C4'-P energy: -56.886
bonds (distance) P-C4' energy: -63.302
flat angles C4'-P-C4' energy: -69.304
flat angles P-C4'-P energy: -36.579
tors. eta vs tors. theta energy: -83.780
Dist. restrs. and SS energy: 3.507 (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: 7
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -910.803282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.803282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.382252 (E_RNA)
where:
Base-Base interactions energy: -608.131
where: short stacking energy: -254.747
Base-Backbone interact. energy: 0.478
local terms energy: -304.729744
where:
bonds (distance) C4'-P energy: -63.558
bonds (distance) P-C4' energy: -63.457
flat angles C4'-P-C4' energy: -71.470
flat angles P-C4'-P energy: -35.965
tors. eta vs tors. theta energy: -70.280
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -788.480665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.480665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.835148 (E_RNA)
where:
Base-Base interactions energy: -506.406
where: short stacking energy: -220.793
Base-Backbone interact. energy: -1.558
local terms energy: -281.871426
where:
bonds (distance) C4'-P energy: -59.301
bonds (distance) P-C4' energy: -65.537
flat angles C4'-P-C4' energy: -67.767
flat angles P-C4'-P energy: -26.720
tors. eta vs tors. theta energy: -62.545
Dist. restrs. and SS energy: 1.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -783.138955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.138955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.666015 (E_RNA)
where:
Base-Base interactions energy: -531.404
where: short stacking energy: -224.471
Base-Backbone interact. energy: -0.296
local terms energy: -251.966064
where:
bonds (distance) C4'-P energy: -61.921
bonds (distance) P-C4' energy: -45.636
flat angles C4'-P-C4' energy: -59.282
flat angles P-C4'-P energy: -41.276
tors. eta vs tors. theta energy: -43.851
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -749.205833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.205833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.328217 (E_RNA)
where:
Base-Base interactions energy: -486.049
where: short stacking energy: -188.209
Base-Backbone interact. energy: -1.704
local terms energy: -262.575116
where:
bonds (distance) C4'-P energy: -46.759
bonds (distance) P-C4' energy: -63.323
flat angles C4'-P-C4' energy: -68.890
flat angles P-C4'-P energy: -44.408
tors. eta vs tors. theta energy: -39.196
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -1192.205998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.205998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.634822 (E_RNA)
where:
Base-Base interactions energy: -815.561
where: short stacking energy: -375.243
Base-Backbone interact. energy: -0.208
local terms energy: -376.865608
where:
bonds (distance) C4'-P energy: -60.052
bonds (distance) P-C4' energy: -64.874
flat angles C4'-P-C4' energy: -79.768
flat angles P-C4'-P energy: -55.567
tors. eta vs tors. theta energy: -116.605
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -1162.820433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.820433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.225275 (E_RNA)
where:
Base-Base interactions energy: -793.817
where: short stacking energy: -348.476
Base-Backbone interact. energy: -0.608
local terms energy: -368.800307
where:
bonds (distance) C4'-P energy: -68.223
bonds (distance) P-C4' energy: -63.801
flat angles C4'-P-C4' energy: -75.357
flat angles P-C4'-P energy: -59.363
tors. eta vs tors. theta energy: -102.057
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -1133.480987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.480987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.069659 (E_RNA)
where:
Base-Base interactions energy: -768.040
where: short stacking energy: -342.755
Base-Backbone interact. energy: -0.482
local terms energy: -365.547289
where:
bonds (distance) C4'-P energy: -59.901
bonds (distance) P-C4' energy: -75.984
flat angles C4'-P-C4' energy: -78.971
flat angles P-C4'-P energy: -46.483
tors. eta vs tors. theta energy: -104.208
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: 4, replica: 10
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -1078.591190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.591190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.781676 (E_RNA)
where:
Base-Base interactions energy: -726.036
where: short stacking energy: -338.475
Base-Backbone interact. energy: -2.398
local terms energy: -352.346748
where:
bonds (distance) C4'-P energy: -53.717
bonds (distance) P-C4' energy: -71.308
flat angles C4'-P-C4' energy: -75.468
flat angles P-C4'-P energy: -45.744
tors. eta vs tors. theta energy: -106.110
Dist. restrs. and SS energy: 2.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -973.973522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.973522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.401496 (E_RNA)
where:
Base-Base interactions energy: -645.728
where: short stacking energy: -284.661
Base-Backbone interact. energy: 1.067
local terms energy: -329.739902
where:
bonds (distance) C4'-P energy: -53.259
bonds (distance) P-C4' energy: -76.638
flat angles C4'-P-C4' energy: -77.087
flat angles P-C4'-P energy: -44.855
tors. eta vs tors. theta energy: -77.900
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -964.183742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.183742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.660966 (E_RNA)
where:
Base-Base interactions energy: -665.388
where: short stacking energy: -287.098
Base-Backbone interact. energy: -1.577
local terms energy: -299.695745
where:
bonds (distance) C4'-P energy: -64.651
bonds (distance) P-C4' energy: -60.040
flat angles C4'-P-C4' energy: -66.560
flat angles P-C4'-P energy: -37.303
tors. eta vs tors. theta energy: -71.142
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: 7, replica: 7
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -940.103923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.103923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.856693 (E_RNA)
where:
Base-Base interactions energy: -638.656
where: short stacking energy: -260.352
Base-Backbone interact. energy: -0.790
local terms energy: -301.410822
where:
bonds (distance) C4'-P energy: -63.703
bonds (distance) P-C4' energy: -56.819
flat angles C4'-P-C4' energy: -74.444
flat angles P-C4'-P energy: -35.516
tors. eta vs tors. theta energy: -70.930
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: 8, replica: 5
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -798.952111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.952111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.231120 (E_RNA)
where:
Base-Base interactions energy: -532.863
where: short stacking energy: -222.417
Base-Backbone interact. energy: 0.880
local terms energy: -268.248360
where:
bonds (distance) C4'-P energy: -55.771
bonds (distance) P-C4' energy: -65.459
flat angles C4'-P-C4' energy: -58.807
flat angles P-C4'-P energy: -34.518
tors. eta vs tors. theta energy: -53.693
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -790.624104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.624104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.458076 (E_RNA)
where:
Base-Base interactions energy: -524.732
where: short stacking energy: -209.921
Base-Backbone interact. energy: -2.106
local terms energy: -265.620079
where:
bonds (distance) C4'-P energy: -57.655
bonds (distance) P-C4' energy: -61.525
flat angles C4'-P-C4' energy: -62.612
flat angles P-C4'-P energy: -33.333
tors. eta vs tors. theta energy: -50.495
Dist. restrs. and SS energy: 1.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -731.761274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.761274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.052904 (E_RNA)
where:
Base-Base interactions energy: -475.580
where: short stacking energy: -195.734
Base-Backbone interact. energy: 1.203
local terms energy: -258.675872
where:
bonds (distance) C4'-P energy: -45.350
bonds (distance) P-C4' energy: -65.481
flat angles C4'-P-C4' energy: -60.312
flat angles P-C4'-P energy: -43.099
tors. eta vs tors. theta energy: -44.434
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -1192.232552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.232552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.681459 (E_RNA)
where:
Base-Base interactions energy: -819.257
where: short stacking energy: -348.265
Base-Backbone interact. energy: -1.637
local terms energy: -371.787345
where:
bonds (distance) C4'-P energy: -69.234
bonds (distance) P-C4' energy: -74.049
flat angles C4'-P-C4' energy: -77.777
flat angles P-C4'-P energy: -53.667
tors. eta vs tors. theta energy: -97.060
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -1175.470825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.470825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.391411 (E_RNA)
where:
Base-Base interactions energy: -788.358
where: short stacking energy: -370.080
Base-Backbone interact. energy: -1.694
local terms energy: -386.338899
where:
bonds (distance) C4'-P energy: -66.313
bonds (distance) P-C4' energy: -69.045
flat angles C4'-P-C4' energy: -80.994
flat angles P-C4'-P energy: -57.401
tors. eta vs tors. theta energy: -112.586
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: 3, replica: 9
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -1122.431392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.431392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.499927 (E_RNA)
where:
Base-Base interactions energy: -770.479
where: short stacking energy: -341.393
Base-Backbone interact. energy: 1.461
local terms energy: -354.481110
where:
bonds (distance) C4'-P energy: -64.312
bonds (distance) P-C4' energy: -69.792
flat angles C4'-P-C4' energy: -78.554
flat angles P-C4'-P energy: -43.621
tors. eta vs tors. theta energy: -98.202
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: 4, replica: 10
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -1100.980827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.980827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.382072 (E_RNA)
where:
Base-Base interactions energy: -759.591
where: short stacking energy: -322.211
Base-Backbone interact. energy: -0.649
local terms energy: -341.141883
where:
bonds (distance) C4'-P energy: -64.238
bonds (distance) P-C4' energy: -60.568
flat angles C4'-P-C4' energy: -67.454
flat angles P-C4'-P energy: -52.967
tors. eta vs tors. theta energy: -95.915
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -1002.248614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.248614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.556257 (E_RNA)
where:
Base-Base interactions energy: -693.622
where: short stacking energy: -296.819
Base-Backbone interact. energy: -1.070
local terms energy: -307.864999
where:
bonds (distance) C4'-P energy: -66.022
bonds (distance) P-C4' energy: -50.919
flat angles C4'-P-C4' energy: -63.628
flat angles P-C4'-P energy: -50.530
tors. eta vs tors. theta energy: -76.766
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -981.450059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.450059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.517759 (E_RNA)
where:
Base-Base interactions energy: -676.275
where: short stacking energy: -297.047
Base-Backbone interact. energy: 0.219
local terms energy: -307.460951
where:
bonds (distance) C4'-P energy: -58.026
bonds (distance) P-C4' energy: -62.567
flat angles C4'-P-C4' energy: -73.331
flat angles P-C4'-P energy: -37.639
tors. eta vs tors. theta energy: -75.898
Dist. restrs. and SS energy: 2.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -958.337832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.337832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.582770 (E_RNA)
where:
Base-Base interactions energy: -662.078
where: short stacking energy: -298.999
Base-Backbone interact. energy: 0.305
local terms energy: -296.809440
where:
bonds (distance) C4'-P energy: -40.173
bonds (distance) P-C4' energy: -50.518
flat angles C4'-P-C4' energy: -70.350
flat angles P-C4'-P energy: -48.282
tors. eta vs tors. theta energy: -87.485
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -864.726059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.726059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.504627 (E_RNA)
where:
Base-Base interactions energy: -587.187
where: short stacking energy: -256.649
Base-Backbone interact. energy: 4.599
local terms energy: -282.915971
where:
bonds (distance) C4'-P energy: -54.938
bonds (distance) P-C4' energy: -53.726
flat angles C4'-P-C4' energy: -65.520
flat angles P-C4'-P energy: -44.195
tors. eta vs tors. theta energy: -64.536
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -745.498143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.498143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.843019 (E_RNA)
where:
Base-Base interactions energy: -494.617
where: short stacking energy: -223.416
Base-Backbone interact. energy: -1.509
local terms energy: -250.717308
where:
bonds (distance) C4'-P energy: -63.795
bonds (distance) P-C4' energy: -61.786
flat angles C4'-P-C4' energy: -58.254
flat angles P-C4'-P energy: -23.189
tors. eta vs tors. theta energy: -43.692
Dist. restrs. and SS energy: 1.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -784.462733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.462733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.088563 (E_RNA)
where:
Base-Base interactions energy: -547.320
where: short stacking energy: -240.377
Base-Backbone interact. energy: -1.301
local terms energy: -236.467566
where:
bonds (distance) C4'-P energy: -41.821
bonds (distance) P-C4' energy: -55.682
flat angles C4'-P-C4' energy: -55.683
flat angles P-C4'-P energy: -27.210
tors. eta vs tors. theta energy: -56.071
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -1195.062158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.062158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.681765 (E_RNA)
where:
Base-Base interactions energy: -828.298
where: short stacking energy: -365.752
Base-Backbone interact. energy: -1.212
local terms energy: -366.171557
where:
bonds (distance) C4'-P energy: -66.344
bonds (distance) P-C4' energy: -68.931
flat angles C4'-P-C4' energy: -80.236
flat angles P-C4'-P energy: -52.584
tors. eta vs tors. theta energy: -98.077
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: 2, replica: 9
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -1159.989776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.989776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.239987 (E_RNA)
where:
Base-Base interactions energy: -791.719
where: short stacking energy: -367.292
Base-Backbone interact. energy: -0.802
local terms energy: -368.718737
where:
bonds (distance) C4'-P energy: -64.844
bonds (distance) P-C4' energy: -67.637
flat angles C4'-P-C4' energy: -80.958
flat angles P-C4'-P energy: -47.805
tors. eta vs tors. theta energy: -107.475
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: 3, replica: 3
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -1136.604641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.604641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.407914 (E_RNA)
where:
Base-Base interactions energy: -772.244
where: short stacking energy: -358.056
Base-Backbone interact. energy: -0.689
local terms energy: -364.475126
where:
bonds (distance) C4'-P energy: -63.373
bonds (distance) P-C4' energy: -64.338
flat angles C4'-P-C4' energy: -80.447
flat angles P-C4'-P energy: -45.852
tors. eta vs tors. theta energy: -110.466
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: 4, replica: 10
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -1105.621175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.621175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.066313 (E_RNA)
where:
Base-Base interactions energy: -767.276
where: short stacking energy: -343.594
Base-Backbone interact. energy: -1.569
local terms energy: -337.221687
where:
bonds (distance) C4'-P energy: -72.515
bonds (distance) P-C4' energy: -51.984
flat angles C4'-P-C4' energy: -70.678
flat angles P-C4'-P energy: -44.006
tors. eta vs tors. theta energy: -98.039
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -1018.248472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.248472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.895765 (E_RNA)
where:
Base-Base interactions energy: -686.711
where: short stacking energy: -297.166
Base-Backbone interact. energy: -0.378
local terms energy: -331.807147
where:
bonds (distance) C4'-P energy: -60.136
bonds (distance) P-C4' energy: -67.946
flat angles C4'-P-C4' energy: -78.925
flat angles P-C4'-P energy: -40.691
tors. eta vs tors. theta energy: -84.109
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -983.393230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.393230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.490320 (E_RNA)
where:
Base-Base interactions energy: -668.143
where: short stacking energy: -277.293
Base-Backbone interact. energy: -1.663
local terms energy: -314.684090
where:
bonds (distance) C4'-P energy: -57.593
bonds (distance) P-C4' energy: -61.466
flat angles C4'-P-C4' energy: -71.979
flat angles P-C4'-P energy: -41.830
tors. eta vs tors. theta energy: -81.816
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: 7, replica: 6
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -943.539059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.539059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.734363 (E_RNA)
where:
Base-Base interactions energy: -618.870
where: short stacking energy: -276.320
Base-Backbone interact. energy: -1.625
local terms energy: -325.239052
where:
bonds (distance) C4'-P energy: -73.724
bonds (distance) P-C4' energy: -51.911
flat angles C4'-P-C4' energy: -68.331
flat angles P-C4'-P energy: -49.278
tors. eta vs tors. theta energy: -81.995
Dist. restrs. and SS energy: 2.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -822.358776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.358776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.956391 (E_RNA)
where:
Base-Base interactions energy: -547.669
where: short stacking energy: -227.956
Base-Backbone interact. energy: -0.056
local terms energy: -275.231103
where:
bonds (distance) C4'-P energy: -52.933
bonds (distance) P-C4' energy: -56.906
flat angles C4'-P-C4' energy: -65.392
flat angles P-C4'-P energy: -41.178
tors. eta vs tors. theta energy: -58.823
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -770.754828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.754828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.771758 (E_RNA)
where:
Base-Base interactions energy: -499.909
where: short stacking energy: -222.003
Base-Backbone interact. energy: -1.511
local terms energy: -271.352163
where:
bonds (distance) C4'-P energy: -49.044
bonds (distance) P-C4' energy: -66.520
flat angles C4'-P-C4' energy: -64.600
flat angles P-C4'-P energy: -32.352
tors. eta vs tors. theta energy: -58.835
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: 10, replica: 1
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -736.420017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.420017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.129092 (E_RNA)
where:
Base-Base interactions energy: -473.923
where: short stacking energy: -196.285
Base-Backbone interact. energy: -0.769
local terms energy: -267.436793
where:
bonds (distance) C4'-P energy: -46.268
bonds (distance) P-C4' energy: -58.879
flat angles C4'-P-C4' energy: -65.256
flat angles P-C4'-P energy: -45.682
tors. eta vs tors. theta energy: -51.351
Dist. restrs. and SS energy: 5.709 (S_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: 104
Temperature: 0.900000
Total energy: -1205.225265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.225265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.653312 (E_RNA)
where:
Base-Base interactions energy: -824.003
where: short stacking energy: -369.004
Base-Backbone interact. energy: 0.639
local terms energy: -382.290040
where:
bonds (distance) C4'-P energy: -81.884
bonds (distance) P-C4' energy: -65.197
flat angles C4'-P-C4' energy: -79.628
flat angles P-C4'-P energy: -53.465
tors. eta vs tors. theta energy: -102.116
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -1172.435947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.435947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.544683 (E_RNA)
where:
Base-Base interactions energy: -779.389
where: short stacking energy: -345.863
Base-Backbone interact. energy: 1.127
local terms energy: -394.282711
where:
bonds (distance) C4'-P energy: -78.097
bonds (distance) P-C4' energy: -76.498
flat angles C4'-P-C4' energy: -81.487
flat angles P-C4'-P energy: -57.977
tors. eta vs tors. theta energy: -100.223
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -1139.052176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.052176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.962075 (E_RNA)
where:
Base-Base interactions energy: -782.534
where: short stacking energy: -362.972
Base-Backbone interact. energy: -0.357
local terms energy: -357.070927
where:
bonds (distance) C4'-P energy: -59.415
bonds (distance) P-C4' energy: -62.996
flat angles C4'-P-C4' energy: -74.956
flat angles P-C4'-P energy: -52.410
tors. eta vs tors. theta energy: -107.293
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: 4, replica: 10
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -1101.675391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.675391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.220199 (E_RNA)
where:
Base-Base interactions energy: -749.183
where: short stacking energy: -328.374
Base-Backbone interact. energy: 2.117
local terms energy: -355.154729
where:
bonds (distance) C4'-P energy: -65.323
bonds (distance) P-C4' energy: -68.908
flat angles C4'-P-C4' energy: -68.948
flat angles P-C4'-P energy: -50.842
tors. eta vs tors. theta energy: -101.133
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: 5, replica: 2
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -1004.585545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.585545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.937513 (E_RNA)
where:
Base-Base interactions energy: -682.441
where: short stacking energy: -301.108
Base-Backbone interact. energy: 0.545
local terms energy: -323.041664
where:
bonds (distance) C4'-P energy: -58.756
bonds (distance) P-C4' energy: -63.169
flat angles C4'-P-C4' energy: -71.710
flat angles P-C4'-P energy: -41.540
tors. eta vs tors. theta energy: -87.867
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -961.642037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.642037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.651892 (E_RNA)
where:
Base-Base interactions energy: -652.092
where: short stacking energy: -293.821
Base-Backbone interact. energy: 1.419
local terms energy: -311.979474
where:
bonds (distance) C4'-P energy: -62.413
bonds (distance) P-C4' energy: -63.426
flat angles C4'-P-C4' energy: -67.169
flat angles P-C4'-P energy: -43.319
tors. eta vs tors. theta energy: -75.653
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: 5
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -847.814217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.814217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.707276 (E_RNA)
where:
Base-Base interactions energy: -563.515
where: short stacking energy: -238.509
Base-Backbone interact. energy: -0.194
local terms energy: -284.997646
where:
bonds (distance) C4'-P energy: -59.336
bonds (distance) P-C4' energy: -69.966
flat angles C4'-P-C4' energy: -52.533
flat angles P-C4'-P energy: -47.200
tors. eta vs tors. theta energy: -55.963
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -867.335057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.335057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.415014 (E_RNA)
where:
Base-Base interactions energy: -577.184
where: short stacking energy: -242.559
Base-Backbone interact. energy: -1.339
local terms energy: -290.892238
where:
bonds (distance) C4'-P energy: -61.910
bonds (distance) P-C4' energy: -56.871
flat angles C4'-P-C4' energy: -68.332
flat angles P-C4'-P energy: -31.586
tors. eta vs tors. theta energy: -72.193
Dist. restrs. and SS energy: 2.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -761.673377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.673377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.290693 (E_RNA)
where:
Base-Base interactions energy: -489.279
where: short stacking energy: -196.543
Base-Backbone interact. energy: -0.292
local terms energy: -272.719551
where:
bonds (distance) C4'-P energy: -54.786
bonds (distance) P-C4' energy: -60.727
flat angles C4'-P-C4' energy: -65.512
flat angles P-C4'-P energy: -44.608
tors. eta vs tors. theta energy: -47.086
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: 10, replica: 1
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -690.636176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.636176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.108983 (E_RNA)
where:
Base-Base interactions energy: -476.059
where: short stacking energy: -197.658
Base-Backbone interact. energy: -0.690
local terms energy: -215.359548
where:
bonds (distance) C4'-P energy: -52.413
bonds (distance) P-C4' energy: -46.568
flat angles C4'-P-C4' energy: -53.837
flat angles P-C4'-P energy: -23.256
tors. eta vs tors. theta energy: -39.286
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: 1, replica: 4
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -1183.949999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.949999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.691756 (E_RNA)
where:
Base-Base interactions energy: -816.623
where: short stacking energy: -354.663
Base-Backbone interact. energy: -0.335
local terms energy: -367.733471
where:
bonds (distance) C4'-P energy: -70.021
bonds (distance) P-C4' energy: -72.138
flat angles C4'-P-C4' energy: -80.145
flat angles P-C4'-P energy: -49.660
tors. eta vs tors. theta energy: -95.769
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: 2, replica: 9
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -1161.925482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.925482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.283327 (E_RNA)
where:
Base-Base interactions energy: -786.661
where: short stacking energy: -366.028
Base-Backbone interact. energy: -0.071
local terms energy: -376.551425
where:
bonds (distance) C4'-P energy: -65.975
bonds (distance) P-C4' energy: -77.227
flat angles C4'-P-C4' energy: -77.384
flat angles P-C4'-P energy: -44.709
tors. eta vs tors. theta energy: -111.256
Dist. restrs. and SS energy: 1.358 (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: 3
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -1136.961618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.961618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.366090 (E_RNA)
where:
Base-Base interactions energy: -785.148
where: short stacking energy: -342.891
Base-Backbone interact. energy: -0.285
local terms energy: -351.933274
where:
bonds (distance) C4'-P energy: -59.595
bonds (distance) P-C4' energy: -65.436
flat angles C4'-P-C4' energy: -75.010
flat angles P-C4'-P energy: -49.013
tors. eta vs tors. theta energy: -102.878
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -1071.667608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.667608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.888444 (E_RNA)
where:
Base-Base interactions energy: -738.325
where: short stacking energy: -308.798
Base-Backbone interact. energy: -0.933
local terms energy: -332.630114
where:
bonds (distance) C4'-P energy: -56.629
bonds (distance) P-C4' energy: -63.533
flat angles C4'-P-C4' energy: -71.048
flat angles P-C4'-P energy: -47.730
tors. eta vs tors. theta energy: -93.690
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -1009.938661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.938661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.918745 (E_RNA)
where:
Base-Base interactions energy: -673.241
where: short stacking energy: -301.346
Base-Backbone interact. energy: -1.809
local terms energy: -335.868612
where:
bonds (distance) C4'-P energy: -63.851
bonds (distance) P-C4' energy: -60.667
flat angles C4'-P-C4' energy: -75.030
flat angles P-C4'-P energy: -52.982
tors. eta vs tors. theta energy: -83.339
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: 6, replica: 7
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -929.264832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.264832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.350709 (E_RNA)
where:
Base-Base interactions energy: -629.193
where: short stacking energy: -246.459
Base-Backbone interact. energy: -1.369
local terms energy: -299.788834
where:
bonds (distance) C4'-P energy: -68.547
bonds (distance) P-C4' energy: -59.996
flat angles C4'-P-C4' energy: -73.041
flat angles P-C4'-P energy: -36.636
tors. eta vs tors. theta energy: -61.569
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -866.192301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.192301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.459705 (E_RNA)
where:
Base-Base interactions energy: -580.855
where: short stacking energy: -259.634
Base-Backbone interact. energy: -0.220
local terms energy: -286.385054
where:
bonds (distance) C4'-P energy: -56.159
bonds (distance) P-C4' energy: -69.632
flat angles C4'-P-C4' energy: -70.827
flat angles P-C4'-P energy: -26.559
tors. eta vs tors. theta energy: -63.208
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: 8, replica: 6
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -828.338178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.338178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.075693 (E_RNA)
where:
Base-Base interactions energy: -555.687
where: short stacking energy: -230.568
Base-Backbone interact. energy: 2.440
local terms energy: -276.828754
where:
bonds (distance) C4'-P energy: -52.316
bonds (distance) P-C4' energy: -70.306
flat angles C4'-P-C4' energy: -58.772
flat angles P-C4'-P energy: -38.983
tors. eta vs tors. theta energy: -56.453
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -811.067589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.067589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.316609 (E_RNA)
where:
Base-Base interactions energy: -538.210
where: short stacking energy: -229.107
Base-Backbone interact. energy: -1.380
local terms energy: -272.725795
where:
bonds (distance) C4'-P energy: -54.251
bonds (distance) P-C4' energy: -66.415
flat angles C4'-P-C4' energy: -61.609
flat angles P-C4'-P energy: -24.376
tors. eta vs tors. theta energy: -66.075
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: 10, replica: 1
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -700.121953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.121953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.655408 (E_RNA)
where:
Base-Base interactions energy: -467.099
where: short stacking energy: -202.820
Base-Backbone interact. energy: 0.122
local terms energy: -234.677717
where:
bonds (distance) C4'-P energy: -46.957
bonds (distance) P-C4' energy: -58.320
flat angles C4'-P-C4' energy: -45.016
flat angles P-C4'-P energy: -42.264
tors. eta vs tors. theta energy: -42.121
Dist. restrs. and SS energy: 1.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -1187.007409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.007409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.931747 (E_RNA)
where:
Base-Base interactions energy: -800.006
where: short stacking energy: -350.445
Base-Backbone interact. energy: -1.629
local terms energy: -386.296887
where:
bonds (distance) C4'-P energy: -79.994
bonds (distance) P-C4' energy: -74.908
flat angles C4'-P-C4' energy: -81.532
flat angles P-C4'-P energy: -49.554
tors. eta vs tors. theta energy: -100.309
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -1148.735679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.735679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.104280 (E_RNA)
where:
Base-Base interactions energy: -788.163
where: short stacking energy: -351.418
Base-Backbone interact. energy: -0.198
local terms energy: -360.743151
where:
bonds (distance) C4'-P energy: -59.098
bonds (distance) P-C4' energy: -68.239
flat angles C4'-P-C4' energy: -76.953
flat angles P-C4'-P energy: -54.178
tors. eta vs tors. theta energy: -102.275
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -1095.617072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.617072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.812530 (E_RNA)
where:
Base-Base interactions energy: -750.925
where: short stacking energy: -345.802
Base-Backbone interact. energy: 0.258
local terms energy: -345.144949
where:
bonds (distance) C4'-P energy: -65.843
bonds (distance) P-C4' energy: -62.166
flat angles C4'-P-C4' energy: -73.135
flat angles P-C4'-P energy: -45.617
tors. eta vs tors. theta energy: -98.384
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -1111.926554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.926554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.651504 (E_RNA)
where:
Base-Base interactions energy: -748.302
where: short stacking energy: -350.087
Base-Backbone interact. energy: -1.253
local terms energy: -363.095672
where:
bonds (distance) C4'-P energy: -64.899
bonds (distance) P-C4' energy: -60.994
flat angles C4'-P-C4' energy: -81.311
flat angles P-C4'-P energy: -43.373
tors. eta vs tors. theta energy: -112.518
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: 2
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -984.377274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.377274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.129128 (E_RNA)
where:
Base-Base interactions energy: -655.947
where: short stacking energy: -279.808
Base-Backbone interact. energy: -1.698
local terms energy: -327.484247
where:
bonds (distance) C4'-P energy: -74.741
bonds (distance) P-C4' energy: -61.679
flat angles C4'-P-C4' energy: -70.727
flat angles P-C4'-P energy: -42.318
tors. eta vs tors. theta energy: -78.019
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: 7
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -945.718951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.718951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.932137 (E_RNA)
where:
Base-Base interactions energy: -646.119
where: short stacking energy: -278.971
Base-Backbone interact. energy: -1.636
local terms energy: -301.177216
where:
bonds (distance) C4'-P energy: -46.726
bonds (distance) P-C4' energy: -67.012
flat angles C4'-P-C4' energy: -63.215
flat angles P-C4'-P energy: -48.462
tors. eta vs tors. theta energy: -75.764
Dist. restrs. and SS energy: 3.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -841.839556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.839556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.089739 (E_RNA)
where:
Base-Base interactions energy: -547.358
where: short stacking energy: -246.768
Base-Backbone interact. energy: 0.243
local terms energy: -294.975014
where:
bonds (distance) C4'-P energy: -59.905
bonds (distance) P-C4' energy: -71.150
flat angles C4'-P-C4' energy: -56.377
flat angles P-C4'-P energy: -45.068
tors. eta vs tors. theta energy: -62.476
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -824.836671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.836671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.109644 (E_RNA)
where:
Base-Base interactions energy: -554.949
where: short stacking energy: -220.239
Base-Backbone interact. energy: -0.712
local terms energy: -270.449088
where:
bonds (distance) C4'-P energy: -56.040
bonds (distance) P-C4' energy: -59.225
flat angles C4'-P-C4' energy: -59.954
flat angles P-C4'-P energy: -41.416
tors. eta vs tors. theta energy: -53.814
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -791.664108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.664108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.991843 (E_RNA)
where:
Base-Base interactions energy: -518.468
where: short stacking energy: -220.374
Base-Backbone interact. energy: 0.721
local terms energy: -275.244346
where:
bonds (distance) C4'-P energy: -58.494
bonds (distance) P-C4' energy: -61.112
flat angles C4'-P-C4' energy: -59.074
flat angles P-C4'-P energy: -35.039
tors. eta vs tors. theta energy: -61.525
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: 10, replica: 1
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -750.014572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.014572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.576678 (E_RNA)
where:
Base-Base interactions energy: -522.442
where: short stacking energy: -225.458
Base-Backbone interact. energy: 0.515
local terms energy: -228.649910
where:
bonds (distance) C4'-P energy: -45.613
bonds (distance) P-C4' energy: -43.047
flat angles C4'-P-C4' energy: -55.522
flat angles P-C4'-P energy: -38.337
tors. eta vs tors. theta energy: -46.131
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -1183.551614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.551614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.964168 (E_RNA)
where:
Base-Base interactions energy: -810.807
where: short stacking energy: -346.015
Base-Backbone interact. energy: -2.805
local terms energy: -370.352744
where:
bonds (distance) C4'-P energy: -71.444
bonds (distance) P-C4' energy: -73.539
flat angles C4'-P-C4' energy: -83.346
flat angles P-C4'-P energy: -45.584
tors. eta vs tors. theta energy: -96.441
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -1191.891817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.891817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.616112 (E_RNA)
where:
Base-Base interactions energy: -816.016
where: short stacking energy: -358.172
Base-Backbone interact. energy: -0.463
local terms energy: -376.137026
where:
bonds (distance) C4'-P energy: -74.475
bonds (distance) P-C4' energy: -65.757
flat angles C4'-P-C4' energy: -75.718
flat angles P-C4'-P energy: -50.634
tors. eta vs tors. theta energy: -109.553
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -1119.543621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.543621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.833398 (E_RNA)
where:
Base-Base interactions energy: -765.310
where: short stacking energy: -332.905
Base-Backbone interact. energy: -0.851
local terms energy: -353.672685
where:
bonds (distance) C4'-P energy: -60.399
bonds (distance) P-C4' energy: -78.050
flat angles C4'-P-C4' energy: -73.404
flat angles P-C4'-P energy: -42.137
tors. eta vs tors. theta energy: -99.683
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -1081.638646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.638646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.826755 (E_RNA)
where:
Base-Base interactions energy: -738.832
where: short stacking energy: -333.831
Base-Backbone interact. energy: -0.111
local terms energy: -342.884306
where:
bonds (distance) C4'-P energy: -64.168
bonds (distance) P-C4' energy: -61.322
flat angles C4'-P-C4' energy: -71.835
flat angles P-C4'-P energy: -40.342
tors. eta vs tors. theta energy: -105.218
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -1041.256021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.256021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.680809 (E_RNA)
where:
Base-Base interactions energy: -702.626
where: short stacking energy: -324.409
Base-Backbone interact. energy: -2.041
local terms energy: -337.013754
where:
bonds (distance) C4'-P energy: -61.607
bonds (distance) P-C4' energy: -64.810
flat angles C4'-P-C4' energy: -75.441
flat angles P-C4'-P energy: -40.369
tors. eta vs tors. theta energy: -94.787
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -929.075468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.075468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.988201 (E_RNA)
where:
Base-Base interactions energy: -634.650
where: short stacking energy: -269.991
Base-Backbone interact. energy: -1.396
local terms energy: -293.941680
where:
bonds (distance) C4'-P energy: -63.788
bonds (distance) P-C4' energy: -63.138
flat angles C4'-P-C4' energy: -67.331
flat angles P-C4'-P energy: -36.020
tors. eta vs tors. theta energy: -63.664
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: 5
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -878.183154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.183154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.011975 (E_RNA)
where:
Base-Base interactions energy: -596.839
where: short stacking energy: -240.460
Base-Backbone interact. energy: -1.503
local terms energy: -280.669679
where:
bonds (distance) C4'-P energy: -67.486
bonds (distance) P-C4' energy: -54.810
flat angles C4'-P-C4' energy: -60.367
flat angles P-C4'-P energy: -37.540
tors. eta vs tors. theta energy: -60.467
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -797.795408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.795408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.346495 (E_RNA)
where:
Base-Base interactions energy: -542.807
where: short stacking energy: -240.168
Base-Backbone interact. energy: -0.657
local terms energy: -254.882363
where:
bonds (distance) C4'-P energy: -50.834
bonds (distance) P-C4' energy: -48.208
flat angles C4'-P-C4' energy: -51.112
flat angles P-C4'-P energy: -47.558
tors. eta vs tors. theta energy: -57.170
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -767.233382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.233382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.123487 (E_RNA)
where:
Base-Base interactions energy: -512.700
where: short stacking energy: -210.956
Base-Backbone interact. energy: -0.075
local terms energy: -255.348057
where:
bonds (distance) C4'-P energy: -62.139
bonds (distance) P-C4' energy: -62.861
flat angles C4'-P-C4' energy: -55.503
flat angles P-C4'-P energy: -29.678
tors. eta vs tors. theta energy: -45.167
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -737.042078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.042078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.654109 (E_RNA)
where:
Base-Base interactions energy: -503.166
where: short stacking energy: -200.896
Base-Backbone interact. energy: -0.859
local terms energy: -237.628145
where:
bonds (distance) C4'-P energy: -55.782
bonds (distance) P-C4' energy: -55.069
flat angles C4'-P-C4' energy: -53.421
flat angles P-C4'-P energy: -39.008
tors. eta vs tors. theta energy: -34.348
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: 1, replica: 4
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -1196.280600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.280600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.676865 (E_RNA)
where:
Base-Base interactions energy: -814.713
where: short stacking energy: -361.507
Base-Backbone interact. energy: -2.805
local terms energy: -379.158826
where:
bonds (distance) C4'-P energy: -76.168
bonds (distance) P-C4' energy: -70.816
flat angles C4'-P-C4' energy: -79.394
flat angles P-C4'-P energy: -52.065
tors. eta vs tors. theta energy: -100.717
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -1176.951320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.951320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.626492 (E_RNA)
where:
Base-Base interactions energy: -794.138
where: short stacking energy: -380.434
Base-Backbone interact. energy: 2.432
local terms energy: -385.920252
where:
bonds (distance) C4'-P energy: -73.958
bonds (distance) P-C4' energy: -67.280
flat angles C4'-P-C4' energy: -86.229
flat angles P-C4'-P energy: -52.574
tors. eta vs tors. theta energy: -105.879
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -1116.446506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.446506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.790295 (E_RNA)
where:
Base-Base interactions energy: -741.958
where: short stacking energy: -350.038
Base-Backbone interact. energy: -1.581
local terms energy: -373.251622
where:
bonds (distance) C4'-P energy: -60.870
bonds (distance) P-C4' energy: -74.224
flat angles C4'-P-C4' energy: -73.265
flat angles P-C4'-P energy: -61.548
tors. eta vs tors. theta energy: -103.344
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -1104.422973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.422973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.617802 (E_RNA)
where:
Base-Base interactions energy: -785.124
where: short stacking energy: -334.700
Base-Backbone interact. energy: 3.700
local terms energy: -323.193200
where:
bonds (distance) C4'-P energy: -52.569
bonds (distance) P-C4' energy: -67.875
flat angles C4'-P-C4' energy: -66.392
flat angles P-C4'-P energy: -49.160
tors. eta vs tors. theta energy: -87.197
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -1058.319670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.319670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.646772 (E_RNA)
where:
Base-Base interactions energy: -735.169
where: short stacking energy: -307.928
Base-Backbone interact. energy: -3.116
local terms energy: -320.362224
where:
bonds (distance) C4'-P energy: -60.334
bonds (distance) P-C4' energy: -60.854
flat angles C4'-P-C4' energy: -68.254
flat angles P-C4'-P energy: -45.983
tors. eta vs tors. theta energy: -84.937
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -961.314637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.314637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.649324 (E_RNA)
where:
Base-Base interactions energy: -653.521
where: short stacking energy: -284.358
Base-Backbone interact. energy: -4.293
local terms energy: -303.835804
where:
bonds (distance) C4'-P energy: -67.599
bonds (distance) P-C4' energy: -60.984
flat angles C4'-P-C4' energy: -63.005
flat angles P-C4'-P energy: -36.495
tors. eta vs tors. theta energy: -75.753
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: 7, replica: 5
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -888.307907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.307907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.730870 (E_RNA)
where:
Base-Base interactions energy: -606.803
where: short stacking energy: -257.697
Base-Backbone interact. energy: -1.512
local terms energy: -280.415417
where:
bonds (distance) C4'-P energy: -57.639
bonds (distance) P-C4' energy: -62.220
flat angles C4'-P-C4' energy: -56.408
flat angles P-C4'-P energy: -43.696
tors. eta vs tors. theta energy: -60.453
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -809.383270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.383270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.305570 (E_RNA)
where:
Base-Base interactions energy: -542.415
where: short stacking energy: -225.112
Base-Backbone interact. energy: -1.169
local terms energy: -266.721531
where:
bonds (distance) C4'-P energy: -43.973
bonds (distance) P-C4' energy: -69.309
flat angles C4'-P-C4' energy: -64.411
flat angles P-C4'-P energy: -33.411
tors. eta vs tors. theta energy: -55.618
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: 9, replica: 1
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -757.914226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.914226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.262292 (E_RNA)
where:
Base-Base interactions energy: -525.097
where: short stacking energy: -213.434
Base-Backbone interact. energy: -2.310
local terms energy: -230.855316
where:
bonds (distance) C4'-P energy: -53.664
bonds (distance) P-C4' energy: -45.905
flat angles C4'-P-C4' energy: -54.428
flat angles P-C4'-P energy: -33.644
tors. eta vs tors. theta energy: -43.215
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -777.212155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.212155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.218507 (E_RNA)
where:
Base-Base interactions energy: -514.782
where: short stacking energy: -217.314
Base-Backbone interact. energy: 2.014
local terms energy: -265.450572
where:
bonds (distance) C4'-P energy: -62.035
bonds (distance) P-C4' energy: -62.645
flat angles C4'-P-C4' energy: -55.298
flat angles P-C4'-P energy: -31.822
tors. eta vs tors. theta energy: -53.650
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -1196.262795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.262795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.778163 (E_RNA)
where:
Base-Base interactions energy: -825.203
where: short stacking energy: -365.075
Base-Backbone interact. energy: -0.505
local terms energy: -371.070311
where:
bonds (distance) C4'-P energy: -69.306
bonds (distance) P-C4' energy: -73.904
flat angles C4'-P-C4' energy: -80.235
flat angles P-C4'-P energy: -49.641
tors. eta vs tors. theta energy: -97.985
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: 2, replica: 9
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -1159.018183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.018183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.706256 (E_RNA)
where:
Base-Base interactions energy: -804.160
where: short stacking energy: -350.471
Base-Backbone interact. energy: 1.524
local terms energy: -358.070138
where:
bonds (distance) C4'-P energy: -66.771
bonds (distance) P-C4' energy: -62.878
flat angles C4'-P-C4' energy: -69.880
flat angles P-C4'-P energy: -53.367
tors. eta vs tors. theta energy: -105.174
Dist. restrs. and SS energy: 1.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -1143.059718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.059718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.609903 (E_RNA)
where:
Base-Base interactions energy: -777.060
where: short stacking energy: -348.722
Base-Backbone interact. energy: -0.347
local terms energy: -366.202955
where:
bonds (distance) C4'-P energy: -63.608
bonds (distance) P-C4' energy: -64.954
flat angles C4'-P-C4' energy: -78.697
flat angles P-C4'-P energy: -53.081
tors. eta vs tors. theta energy: -105.863
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -1105.354895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.354895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.081561 (E_RNA)
where:
Base-Base interactions energy: -767.179
where: short stacking energy: -337.829
Base-Backbone interact. energy: 0.780
local terms energy: -339.682990
where:
bonds (distance) C4'-P energy: -62.400
bonds (distance) P-C4' energy: -60.464
flat angles C4'-P-C4' energy: -69.628
flat angles P-C4'-P energy: -53.035
tors. eta vs tors. theta energy: -94.155
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: 2
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -1042.421861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.421861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.114344 (E_RNA)
where:
Base-Base interactions energy: -721.225
where: short stacking energy: -306.248
Base-Backbone interact. energy: -0.031
local terms energy: -321.858213
where:
bonds (distance) C4'-P energy: -63.206
bonds (distance) P-C4' energy: -60.209
flat angles C4'-P-C4' energy: -77.358
flat angles P-C4'-P energy: -37.709
tors. eta vs tors. theta energy: -83.376
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: 6, replica: 7
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -981.532625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.532625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.003895 (E_RNA)
where:
Base-Base interactions energy: -660.311
where: short stacking energy: -265.674
Base-Backbone interact. energy: -0.842
local terms energy: -320.850806
where:
bonds (distance) C4'-P energy: -55.957
bonds (distance) P-C4' energy: -69.337
flat angles C4'-P-C4' energy: -75.037
flat angles P-C4'-P energy: -46.148
tors. eta vs tors. theta energy: -74.371
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -857.694939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.694939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.911016 (E_RNA)
where:
Base-Base interactions energy: -576.026
where: short stacking energy: -235.562
Base-Backbone interact. energy: 0.507
local terms energy: -283.392177
where:
bonds (distance) C4'-P energy: -48.349
bonds (distance) P-C4' energy: -53.026
flat angles C4'-P-C4' energy: -69.964
flat angles P-C4'-P energy: -43.003
tors. eta vs tors. theta energy: -69.051
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: 1
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -814.339464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.339464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.930812 (E_RNA)
where:
Base-Base interactions energy: -550.267
where: short stacking energy: -226.274
Base-Backbone interact. energy: -0.799
local terms energy: -263.864593
where:
bonds (distance) C4'-P energy: -59.648
bonds (distance) P-C4' energy: -59.618
flat angles C4'-P-C4' energy: -67.420
flat angles P-C4'-P energy: -29.757
tors. eta vs tors. theta energy: -47.421
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -795.459386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.459386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.006111 (E_RNA)
where:
Base-Base interactions energy: -521.845
where: short stacking energy: -207.723
Base-Backbone interact. energy: 0.028
local terms energy: -274.189039
where:
bonds (distance) C4'-P energy: -58.127
bonds (distance) P-C4' energy: -67.984
flat angles C4'-P-C4' energy: -54.980
flat angles P-C4'-P energy: -45.193
tors. eta vs tors. theta energy: -47.906
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -761.935646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.935646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.042814 (E_RNA)
where:
Base-Base interactions energy: -508.638
where: short stacking energy: -212.517
Base-Backbone interact. energy: 1.047
local terms energy: -255.451857
where:
bonds (distance) C4'-P energy: -57.236
bonds (distance) P-C4' energy: -59.692
flat angles C4'-P-C4' energy: -48.139
flat angles P-C4'-P energy: -41.959
tors. eta vs tors. theta energy: -48.426
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -1203.650140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.650140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.427392 (E_RNA)
where:
Base-Base interactions energy: -832.744
where: short stacking energy: -351.486
Base-Backbone interact. energy: -1.303
local terms energy: -370.380282
where:
bonds (distance) C4'-P energy: -73.725
bonds (distance) P-C4' energy: -73.884
flat angles C4'-P-C4' energy: -76.911
flat angles P-C4'-P energy: -54.078
tors. eta vs tors. theta energy: -91.783
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -1161.672882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.672882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.140534 (E_RNA)
where:
Base-Base interactions energy: -790.792
where: short stacking energy: -357.490
Base-Backbone interact. energy: 1.449
local terms energy: -372.797527
where:
bonds (distance) C4'-P energy: -67.047
bonds (distance) P-C4' energy: -66.730
flat angles C4'-P-C4' energy: -79.487
flat angles P-C4'-P energy: -53.966
tors. eta vs tors. theta energy: -105.568
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -1148.407370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.407370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.126353 (E_RNA)
where:
Base-Base interactions energy: -801.840
where: short stacking energy: -346.116
Base-Backbone interact. energy: -1.062
local terms energy: -346.224190
where:
bonds (distance) C4'-P energy: -67.442
bonds (distance) P-C4' energy: -63.997
flat angles C4'-P-C4' energy: -73.914
flat angles P-C4'-P energy: -43.056
tors. eta vs tors. theta energy: -97.816
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: 4, replica: 3
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -1131.494389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.494389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.891999 (E_RNA)
where:
Base-Base interactions energy: -762.171
where: short stacking energy: -340.856
Base-Backbone interact. energy: -1.540
local terms energy: -368.180174
where:
bonds (distance) C4'-P energy: -58.389
bonds (distance) P-C4' energy: -71.373
flat angles C4'-P-C4' energy: -81.661
flat angles P-C4'-P energy: -51.547
tors. eta vs tors. theta energy: -105.210
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -1023.711354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.711354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.926976 (E_RNA)
where:
Base-Base interactions energy: -678.320
where: short stacking energy: -285.862
Base-Backbone interact. energy: -1.808
local terms energy: -343.798976
where:
bonds (distance) C4'-P energy: -63.455
bonds (distance) P-C4' energy: -75.306
flat angles C4'-P-C4' energy: -75.985
flat angles P-C4'-P energy: -48.901
tors. eta vs tors. theta energy: -80.151
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -958.680785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.680785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.529472 (E_RNA)
where:
Base-Base interactions energy: -644.494
where: short stacking energy: -262.977
Base-Backbone interact. energy: 0.678
local terms energy: -316.713358
where:
bonds (distance) C4'-P energy: -63.710
bonds (distance) P-C4' energy: -58.162
flat angles C4'-P-C4' energy: -67.549
flat angles P-C4'-P energy: -53.087
tors. eta vs tors. theta energy: -74.205
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -885.221607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.221607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.606832 (E_RNA)
where:
Base-Base interactions energy: -611.735
where: short stacking energy: -262.637
Base-Backbone interact. energy: -0.741
local terms energy: -273.130766
where:
bonds (distance) C4'-P energy: -50.575
bonds (distance) P-C4' energy: -58.338
flat angles C4'-P-C4' energy: -67.401
flat angles P-C4'-P energy: -31.288
tors. eta vs tors. theta energy: -65.529
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: 8, replica: 1
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -822.419145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.419145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.347312 (E_RNA)
where:
Base-Base interactions energy: -546.758
where: short stacking energy: -234.997
Base-Backbone interact. energy: -2.752
local terms energy: -278.838062
where:
bonds (distance) C4'-P energy: -50.533
bonds (distance) P-C4' energy: -56.882
flat angles C4'-P-C4' energy: -70.948
flat angles P-C4'-P energy: -42.054
tors. eta vs tors. theta energy: -58.421
Dist. restrs. and SS energy: 5.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -770.204740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.204740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.319463 (E_RNA)
where:
Base-Base interactions energy: -510.204
where: short stacking energy: -209.413
Base-Backbone interact. energy: 3.781
local terms energy: -265.897025
where:
bonds (distance) C4'-P energy: -47.153
bonds (distance) P-C4' energy: -65.115
flat angles C4'-P-C4' energy: -59.013
flat angles P-C4'-P energy: -44.804
tors. eta vs tors. theta energy: -49.812
Dist. restrs. and SS energy: 2.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -751.074789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.074789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.410894 (E_RNA)
where:
Base-Base interactions energy: -498.444
where: short stacking energy: -208.718
Base-Backbone interact. energy: 0.025
local terms energy: -252.991344
where:
bonds (distance) C4'-P energy: -52.692
bonds (distance) P-C4' energy: -54.636
flat angles C4'-P-C4' energy: -60.283
flat angles P-C4'-P energy: -39.532
tors. eta vs tors. theta energy: -45.848
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -1194.312650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.312650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.790986 (E_RNA)
where:
Base-Base interactions energy: -825.584
where: short stacking energy: -354.126
Base-Backbone interact. energy: -0.124
local terms energy: -369.082419
where:
bonds (distance) C4'-P energy: -70.577
bonds (distance) P-C4' energy: -72.109
flat angles C4'-P-C4' energy: -77.781
flat angles P-C4'-P energy: -47.720
tors. eta vs tors. theta energy: -100.896
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: 9
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -1164.873101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.873101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.458333 (E_RNA)
where:
Base-Base interactions energy: -778.992
where: short stacking energy: -365.282
Base-Backbone interact. energy: -0.161
local terms energy: -386.305323
where:
bonds (distance) C4'-P energy: -72.992
bonds (distance) P-C4' energy: -70.771
flat angles C4'-P-C4' energy: -78.046
flat angles P-C4'-P energy: -53.612
tors. eta vs tors. theta energy: -110.885
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: 10
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -1120.581230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.581230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.626063 (E_RNA)
where:
Base-Base interactions energy: -770.601
where: short stacking energy: -334.269
Base-Backbone interact. energy: -1.861
local terms energy: -349.163846
where:
bonds (distance) C4'-P energy: -64.311
bonds (distance) P-C4' energy: -68.118
flat angles C4'-P-C4' energy: -75.361
flat angles P-C4'-P energy: -40.931
tors. eta vs tors. theta energy: -100.443
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: 4, replica: 3
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -1149.626245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.626245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.845579 (E_RNA)
where:
Base-Base interactions energy: -775.903
where: short stacking energy: -358.957
Base-Backbone interact. energy: -2.586
local terms energy: -371.356792
where:
bonds (distance) C4'-P energy: -68.284
bonds (distance) P-C4' energy: -73.600
flat angles C4'-P-C4' energy: -73.113
flat angles P-C4'-P energy: -45.685
tors. eta vs tors. theta energy: -110.674
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -1016.024923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.024923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.190978 (E_RNA)
where:
Base-Base interactions energy: -684.694
where: short stacking energy: -293.298
Base-Backbone interact. energy: 0.614
local terms energy: -332.111027
where:
bonds (distance) C4'-P energy: -72.359
bonds (distance) P-C4' energy: -68.763
flat angles C4'-P-C4' energy: -71.334
flat angles P-C4'-P energy: -46.679
tors. eta vs tors. theta energy: -72.976
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -967.642702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.642702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.382977 (E_RNA)
where:
Base-Base interactions energy: -654.939
where: short stacking energy: -301.328
Base-Backbone interact. energy: 0.378
local terms energy: -313.822311
where:
bonds (distance) C4'-P energy: -55.988
bonds (distance) P-C4' energy: -59.699
flat angles C4'-P-C4' energy: -70.829
flat angles P-C4'-P energy: -52.940
tors. eta vs tors. theta energy: -74.367
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -921.254182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.254182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.102744 (E_RNA)
where:
Base-Base interactions energy: -630.448
where: short stacking energy: -265.546
Base-Backbone interact. energy: 1.248
local terms energy: -292.901754
where:
bonds (distance) C4'-P energy: -55.409
bonds (distance) P-C4' energy: -54.546
flat angles C4'-P-C4' energy: -72.907
flat angles P-C4'-P energy: -43.842
tors. eta vs tors. theta energy: -66.198
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: 8, replica: 1
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -789.346192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.346192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.879959 (E_RNA)
where:
Base-Base interactions energy: -519.635
where: short stacking energy: -223.570
Base-Backbone interact. energy: 3.146
local terms energy: -277.390666
where:
bonds (distance) C4'-P energy: -55.664
bonds (distance) P-C4' energy: -65.761
flat angles C4'-P-C4' energy: -58.150
flat angles P-C4'-P energy: -48.790
tors. eta vs tors. theta energy: -49.025
Dist. restrs. and SS energy: 4.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -789.984972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.984972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.815864 (E_RNA)
where:
Base-Base interactions energy: -548.807
where: short stacking energy: -214.511
Base-Backbone interact. energy: 1.134
local terms energy: -243.142857
where:
bonds (distance) C4'-P energy: -53.157
bonds (distance) P-C4' energy: -58.056
flat angles C4'-P-C4' energy: -49.752
flat angles P-C4'-P energy: -43.622
tors. eta vs tors. theta energy: -38.556
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -777.026930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.026930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.339534 (E_RNA)
where:
Base-Base interactions energy: -537.147
where: short stacking energy: -239.480
Base-Backbone interact. energy: -1.584
local terms energy: -239.607912
where:
bonds (distance) C4'-P energy: -42.555
bonds (distance) P-C4' energy: -60.914
flat angles C4'-P-C4' energy: -55.818
flat angles P-C4'-P energy: -25.783
tors. eta vs tors. theta energy: -54.538
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -1192.057847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.057847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.543339 (E_RNA)
where:
Base-Base interactions energy: -833.182
where: short stacking energy: -342.344
Base-Backbone interact. energy: -1.355
local terms energy: -358.006090
where:
bonds (distance) C4'-P energy: -72.921
bonds (distance) P-C4' energy: -69.917
flat angles C4'-P-C4' energy: -76.517
flat angles P-C4'-P energy: -44.084
tors. eta vs tors. theta energy: -94.568
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -1169.115353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.115353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.812529 (E_RNA)
where:
Base-Base interactions energy: -790.391
where: short stacking energy: -370.655
Base-Backbone interact. energy: -1.539
local terms energy: -377.882561
where:
bonds (distance) C4'-P energy: -62.253
bonds (distance) P-C4' energy: -77.677
flat angles C4'-P-C4' energy: -74.379
flat angles P-C4'-P energy: -51.487
tors. eta vs tors. theta energy: -112.086
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: 3, replica: 3
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -1158.657817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.657817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.198073 (E_RNA)
where:
Base-Base interactions energy: -803.384
where: short stacking energy: -379.909
Base-Backbone interact. energy: -0.213
local terms energy: -356.601104
where:
bonds (distance) C4'-P energy: -69.213
bonds (distance) P-C4' energy: -61.188
flat angles C4'-P-C4' energy: -76.116
flat angles P-C4'-P energy: -42.135
tors. eta vs tors. theta energy: -107.949
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -1116.054433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.054433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.744245 (E_RNA)
where:
Base-Base interactions energy: -768.356
where: short stacking energy: -319.224
Base-Backbone interact. energy: -1.526
local terms energy: -347.861988
where:
bonds (distance) C4'-P energy: -54.326
bonds (distance) P-C4' energy: -75.025
flat angles C4'-P-C4' energy: -71.724
flat angles P-C4'-P energy: -44.323
tors. eta vs tors. theta energy: -102.464
Dist. restrs. and SS energy: 1.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -981.965373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.965373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.061704 (E_RNA)
where:
Base-Base interactions energy: -673.988
where: short stacking energy: -300.773
Base-Backbone interact. energy: 1.751
local terms energy: -310.824972
where:
bonds (distance) C4'-P energy: -62.070
bonds (distance) P-C4' energy: -58.022
flat angles C4'-P-C4' energy: -66.962
flat angles P-C4'-P energy: -52.882
tors. eta vs tors. theta energy: -70.888
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -994.799816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.799816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.461640 (E_RNA)
where:
Base-Base interactions energy: -685.806
where: short stacking energy: -293.020
Base-Backbone interact. energy: -1.958
local terms energy: -307.697372
where:
bonds (distance) C4'-P energy: -61.337
bonds (distance) P-C4' energy: -59.436
flat angles C4'-P-C4' energy: -64.469
flat angles P-C4'-P energy: -48.608
tors. eta vs tors. theta energy: -73.848
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -932.353958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.353958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.966651 (E_RNA)
where:
Base-Base interactions energy: -631.575
where: short stacking energy: -262.596
Base-Backbone interact. energy: -0.459
local terms energy: -300.932987
where:
bonds (distance) C4'-P energy: -56.993
bonds (distance) P-C4' energy: -62.387
flat angles C4'-P-C4' energy: -61.776
flat angles P-C4'-P energy: -50.435
tors. eta vs tors. theta energy: -69.342
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -811.978467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.978467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.548368 (E_RNA)
where:
Base-Base interactions energy: -558.867
where: short stacking energy: -231.457
Base-Backbone interact. energy: -1.497
local terms energy: -252.184545
where:
bonds (distance) C4'-P energy: -63.616
bonds (distance) P-C4' energy: -52.946
flat angles C4'-P-C4' energy: -56.463
flat angles P-C4'-P energy: -20.218
tors. eta vs tors. theta energy: -58.942
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -765.337674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.337674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.204393 (E_RNA)
where:
Base-Base interactions energy: -499.256
where: short stacking energy: -208.840
Base-Backbone interact. energy: 5.143
local terms energy: -272.091239
where:
bonds (distance) C4'-P energy: -63.006
bonds (distance) P-C4' energy: -55.758
flat angles C4'-P-C4' energy: -59.940
flat angles P-C4'-P energy: -37.697
tors. eta vs tors. theta energy: -55.691
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: 10, replica: 8
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -739.972892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.972892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.871194 (E_RNA)
where:
Base-Base interactions energy: -497.319
where: short stacking energy: -205.430
Base-Backbone interact. energy: -1.317
local terms energy: -243.234736
where:
bonds (distance) C4'-P energy: -56.440
bonds (distance) P-C4' energy: -61.999
flat angles C4'-P-C4' energy: -45.201
flat angles P-C4'-P energy: -24.226
tors. eta vs tors. theta energy: -55.369
Dist. restrs. and SS energy: 1.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -1215.565428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.565428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.776429 (E_RNA)
where:
Base-Base interactions energy: -854.520
where: short stacking energy: -371.884
Base-Backbone interact. energy: 1.942
local terms energy: -363.197964
where:
bonds (distance) C4'-P energy: -66.207
bonds (distance) P-C4' energy: -63.114
flat angles C4'-P-C4' energy: -80.265
flat angles P-C4'-P energy: -54.556
tors. eta vs tors. theta energy: -99.057
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -1162.275974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.275974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.665915 (E_RNA)
where:
Base-Base interactions energy: -784.344
where: short stacking energy: -367.783
Base-Backbone interact. energy: 0.968
local terms energy: -379.289230
where:
bonds (distance) C4'-P energy: -69.404
bonds (distance) P-C4' energy: -70.190
flat angles C4'-P-C4' energy: -78.937
flat angles P-C4'-P energy: -47.931
tors. eta vs tors. theta energy: -112.827
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: 3, replica: 3
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -1178.922355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.922355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.310017 (E_RNA)
where:
Base-Base interactions energy: -788.885
where: short stacking energy: -355.761
Base-Backbone interact. energy: -0.134
local terms energy: -390.290505
where:
bonds (distance) C4'-P energy: -70.491
bonds (distance) P-C4' energy: -74.831
flat angles C4'-P-C4' energy: -77.570
flat angles P-C4'-P energy: -54.173
tors. eta vs tors. theta energy: -113.226
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: 10
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -1109.707854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.707854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.305408 (E_RNA)
where:
Base-Base interactions energy: -751.872
where: short stacking energy: -324.979
Base-Backbone interact. energy: -0.273
local terms energy: -358.159890
where:
bonds (distance) C4'-P energy: -69.547
bonds (distance) P-C4' energy: -63.586
flat angles C4'-P-C4' energy: -76.293
flat angles P-C4'-P energy: -56.656
tors. eta vs tors. theta energy: -92.078
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: 7
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -995.675091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.675091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.372919 (E_RNA)
where:
Base-Base interactions energy: -680.550
where: short stacking energy: -298.007
Base-Backbone interact. energy: -1.273
local terms energy: -315.549716
where:
bonds (distance) C4'-P energy: -60.820
bonds (distance) P-C4' energy: -57.388
flat angles C4'-P-C4' energy: -73.784
flat angles P-C4'-P energy: -41.625
tors. eta vs tors. theta energy: -81.932
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: 6, replica: 5
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -932.196297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.196297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.647222 (E_RNA)
where:
Base-Base interactions energy: -638.217
where: short stacking energy: -257.108
Base-Backbone interact. energy: -0.047
local terms energy: -294.383645
where:
bonds (distance) C4'-P energy: -66.149
bonds (distance) P-C4' energy: -63.159
flat angles C4'-P-C4' energy: -62.526
flat angles P-C4'-P energy: -40.602
tors. eta vs tors. theta energy: -61.948
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -965.422611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.422611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.688292 (E_RNA)
where:
Base-Base interactions energy: -667.675
where: short stacking energy: -278.157
Base-Backbone interact. energy: -0.368
local terms energy: -298.645362
where:
bonds (distance) C4'-P energy: -58.195
bonds (distance) P-C4' energy: -55.825
flat angles C4'-P-C4' energy: -62.065
flat angles P-C4'-P energy: -42.999
tors. eta vs tors. theta energy: -79.561
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -826.408220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.408220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.741335 (E_RNA)
where:
Base-Base interactions energy: -557.872
where: short stacking energy: -214.303
Base-Backbone interact. energy: -0.116
local terms energy: -268.752710
where:
bonds (distance) C4'-P energy: -58.587
bonds (distance) P-C4' energy: -60.214
flat angles C4'-P-C4' energy: -61.450
flat angles P-C4'-P energy: -40.821
tors. eta vs tors. theta energy: -47.680
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -793.622571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.622571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.911543 (E_RNA)
where:
Base-Base interactions energy: -539.225
where: short stacking energy: -230.084
Base-Backbone interact. energy: 4.929
local terms energy: -260.615586
where:
bonds (distance) C4'-P energy: -64.256
bonds (distance) P-C4' energy: -56.200
flat angles C4'-P-C4' energy: -56.731
flat angles P-C4'-P energy: -41.949
tors. eta vs tors. theta energy: -41.479
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: 10, replica: 8
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -743.901945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.901945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.650895 (E_RNA)
where:
Base-Base interactions energy: -505.434
where: short stacking energy: -208.995
Base-Backbone interact. energy: -0.947
local terms energy: -238.269421
where:
bonds (distance) C4'-P energy: -53.904
bonds (distance) P-C4' energy: -58.968
flat angles C4'-P-C4' energy: -58.232
flat angles P-C4'-P energy: -21.602
tors. eta vs tors. theta energy: -45.564
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: 1, replica: 4
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -1208.655231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.655231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.328167 (E_RNA)
where:
Base-Base interactions energy: -832.051
where: short stacking energy: -350.441
Base-Backbone interact. energy: -0.300
local terms energy: -376.976337
where:
bonds (distance) C4'-P energy: -68.061
bonds (distance) P-C4' energy: -76.625
flat angles C4'-P-C4' energy: -83.323
flat angles P-C4'-P energy: -54.121
tors. eta vs tors. theta energy: -94.846
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: 2, replica: 9
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -1149.979567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.979567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.519274 (E_RNA)
where:
Base-Base interactions energy: -790.143
where: short stacking energy: -361.903
Base-Backbone interact. energy: 3.253
local terms energy: -363.628940
where:
bonds (distance) C4'-P energy: -71.705
bonds (distance) P-C4' energy: -64.227
flat angles C4'-P-C4' energy: -86.175
flat angles P-C4'-P energy: -42.091
tors. eta vs tors. theta energy: -99.431
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -1121.362075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.362075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.674903 (E_RNA)
where:
Base-Base interactions energy: -767.074
where: short stacking energy: -319.508
Base-Backbone interact. energy: -0.621
local terms energy: -353.979757
where:
bonds (distance) C4'-P energy: -70.014
bonds (distance) P-C4' energy: -60.448
flat angles C4'-P-C4' energy: -76.320
flat angles P-C4'-P energy: -47.832
tors. eta vs tors. theta energy: -99.365
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -1139.212818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.212818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.457970 (E_RNA)
where:
Base-Base interactions energy: -775.339
where: short stacking energy: -342.091
Base-Backbone interact. energy: 0.044
local terms energy: -364.163256
where:
bonds (distance) C4'-P energy: -73.066
bonds (distance) P-C4' energy: -63.291
flat angles C4'-P-C4' energy: -72.195
flat angles P-C4'-P energy: -48.833
tors. eta vs tors. theta energy: -106.778
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -1024.923927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.923927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.810163 (E_RNA)
where:
Base-Base interactions energy: -705.299
where: short stacking energy: -286.560
Base-Backbone interact. energy: 0.020
local terms energy: -320.530908
where:
bonds (distance) C4'-P energy: -62.229
bonds (distance) P-C4' energy: -64.009
flat angles C4'-P-C4' energy: -70.914
flat angles P-C4'-P energy: -40.446
tors. eta vs tors. theta energy: -82.933
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -966.704077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.704077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.672286 (E_RNA)
where:
Base-Base interactions energy: -665.506
where: short stacking energy: -286.687
Base-Backbone interact. energy: -0.072
local terms energy: -302.094344
where:
bonds (distance) C4'-P energy: -51.130
bonds (distance) P-C4' energy: -65.564
flat angles C4'-P-C4' energy: -73.219
flat angles P-C4'-P energy: -41.847
tors. eta vs tors. theta energy: -70.335
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: 2
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -934.253804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.253804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.004205 (E_RNA)
where:
Base-Base interactions energy: -602.700
where: short stacking energy: -263.090
Base-Backbone interact. energy: -1.624
local terms energy: -330.679779
where:
bonds (distance) C4'-P energy: -54.377
bonds (distance) P-C4' energy: -71.484
flat angles C4'-P-C4' energy: -68.464
flat angles P-C4'-P energy: -60.304
tors. eta vs tors. theta energy: -76.051
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: 8, replica: 1
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -798.434910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.434910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.941577 (E_RNA)
where:
Base-Base interactions energy: -552.412
where: short stacking energy: -233.150
Base-Backbone interact. energy: -0.737
local terms energy: -246.792545
where:
bonds (distance) C4'-P energy: -49.028
bonds (distance) P-C4' energy: -48.440
flat angles C4'-P-C4' energy: -65.280
flat angles P-C4'-P energy: -42.439
tors. eta vs tors. theta energy: -41.605
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: 9, replica: 8
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -784.810485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.810485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.037455 (E_RNA)
where:
Base-Base interactions energy: -504.188
where: short stacking energy: -214.374
Base-Backbone interact. energy: -1.642
local terms energy: -280.207256
where:
bonds (distance) C4'-P energy: -67.548
bonds (distance) P-C4' energy: -61.338
flat angles C4'-P-C4' energy: -60.153
flat angles P-C4'-P energy: -44.275
tors. eta vs tors. theta energy: -46.893
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -746.489024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.489024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.928631 (E_RNA)
where:
Base-Base interactions energy: -518.183
where: short stacking energy: -199.282
Base-Backbone interact. energy: -3.631
local terms energy: -225.114794
where:
bonds (distance) C4'-P energy: -45.722
bonds (distance) P-C4' energy: -51.296
flat angles C4'-P-C4' energy: -56.451
flat angles P-C4'-P energy: -27.709
tors. eta vs tors. theta energy: -43.937
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -1205.539972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.539972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.718699 (E_RNA)
where:
Base-Base interactions energy: -830.104
where: short stacking energy: -351.799
Base-Backbone interact. energy: -2.295
local terms energy: -374.319385
where:
bonds (distance) C4'-P energy: -64.892
bonds (distance) P-C4' energy: -71.995
flat angles C4'-P-C4' energy: -78.501
flat angles P-C4'-P energy: -51.103
tors. eta vs tors. theta energy: -107.828
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: 2, replica: 10
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -1168.923392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.923392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.672765 (E_RNA)
where:
Base-Base interactions energy: -813.485
where: short stacking energy: -357.503
Base-Backbone interact. energy: -1.420
local terms energy: -354.768483
where:
bonds (distance) C4'-P energy: -73.258
bonds (distance) P-C4' energy: -58.607
flat angles C4'-P-C4' energy: -74.087
flat angles P-C4'-P energy: -46.438
tors. eta vs tors. theta energy: -102.378
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -1116.073123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.073123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.390067 (E_RNA)
where:
Base-Base interactions energy: -744.919
where: short stacking energy: -347.663
Base-Backbone interact. energy: 0.402
local terms energy: -371.873673
where:
bonds (distance) C4'-P energy: -65.642
bonds (distance) P-C4' energy: -71.533
flat angles C4'-P-C4' energy: -75.810
flat angles P-C4'-P energy: -53.708
tors. eta vs tors. theta energy: -105.181
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -1145.884961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.884961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.572321 (E_RNA)
where:
Base-Base interactions energy: -781.966
where: short stacking energy: -354.808
Base-Backbone interact. energy: -0.006
local terms energy: -364.600254
where:
bonds (distance) C4'-P energy: -67.247
bonds (distance) P-C4' energy: -59.515
flat angles C4'-P-C4' energy: -75.737
flat angles P-C4'-P energy: -57.736
tors. eta vs tors. theta energy: -104.365
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: 5
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -1005.444103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.444103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.310795 (E_RNA)
where:
Base-Base interactions energy: -677.219
where: short stacking energy: -275.826
Base-Backbone interact. energy: 0.039
local terms energy: -329.130404
where:
bonds (distance) C4'-P energy: -70.988
bonds (distance) P-C4' energy: -69.626
flat angles C4'-P-C4' energy: -74.974
flat angles P-C4'-P energy: -43.838
tors. eta vs tors. theta energy: -69.705
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: 6, replica: 7
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -969.555788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.555788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.462470 (E_RNA)
where:
Base-Base interactions energy: -647.726
where: short stacking energy: -289.776
Base-Backbone interact. energy: 0.122
local terms energy: -322.858644
where:
bonds (distance) C4'-P energy: -56.375
bonds (distance) P-C4' energy: -66.145
flat angles C4'-P-C4' energy: -77.947
flat angles P-C4'-P energy: -48.521
tors. eta vs tors. theta energy: -73.871
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: 7, replica: 2
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -921.087214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.087214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.431510 (E_RNA)
where:
Base-Base interactions energy: -617.085
where: short stacking energy: -270.706
Base-Backbone interact. energy: 0.974
local terms energy: -305.321320
where:
bonds (distance) C4'-P energy: -55.097
bonds (distance) P-C4' energy: -72.235
flat angles C4'-P-C4' energy: -79.511
flat angles P-C4'-P energy: -38.947
tors. eta vs tors. theta energy: -59.532
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -803.795355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.795355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.986909 (E_RNA)
where:
Base-Base interactions energy: -525.441
where: short stacking energy: -211.898
Base-Backbone interact. energy: -0.343
local terms energy: -278.203380
where:
bonds (distance) C4'-P energy: -54.935
bonds (distance) P-C4' energy: -64.459
flat angles C4'-P-C4' energy: -66.619
flat angles P-C4'-P energy: -45.356
tors. eta vs tors. theta energy: -46.833
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -772.528354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.528354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.630764 (E_RNA)
where:
Base-Base interactions energy: -496.922
where: short stacking energy: -225.115
Base-Backbone interact. energy: -0.487
local terms energy: -276.222039
where:
bonds (distance) C4'-P energy: -63.271
bonds (distance) P-C4' energy: -56.803
flat angles C4'-P-C4' energy: -58.820
flat angles P-C4'-P energy: -41.291
tors. eta vs tors. theta energy: -56.037
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: 10, replica: 6
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -741.524480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.524480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.759677 (E_RNA)
where:
Base-Base interactions energy: -492.603
where: short stacking energy: -200.197
Base-Backbone interact. energy: -1.202
local terms energy: -248.954730
where:
bonds (distance) C4'-P energy: -44.363
bonds (distance) P-C4' energy: -56.927
flat angles C4'-P-C4' energy: -71.291
flat angles P-C4'-P energy: -25.376
tors. eta vs tors. theta energy: -50.998
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: 1, replica: 10
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -1227.001231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.001231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.461370 (E_RNA)
where:
Base-Base interactions energy: -847.299
where: short stacking energy: -364.565
Base-Backbone interact. energy: -2.061
local terms energy: -378.101565
where:
bonds (distance) C4'-P energy: -67.950
bonds (distance) P-C4' energy: -71.942
flat angles C4'-P-C4' energy: -81.077
flat angles P-C4'-P energy: -50.892
tors. eta vs tors. theta energy: -106.241
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: 2, replica: 4
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -1185.043219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.043219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.939853 (E_RNA)
where:
Base-Base interactions energy: -824.830
where: short stacking energy: -338.612
Base-Backbone interact. energy: -0.615
local terms energy: -360.494458
where:
bonds (distance) C4'-P energy: -66.220
bonds (distance) P-C4' energy: -73.883
flat angles C4'-P-C4' energy: -75.155
flat angles P-C4'-P energy: -44.854
tors. eta vs tors. theta energy: -100.382
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: 3
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -1172.239467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.239467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.949286 (E_RNA)
where:
Base-Base interactions energy: -794.345
where: short stacking energy: -360.370
Base-Backbone interact. energy: -0.111
local terms energy: -378.493080
where:
bonds (distance) C4'-P energy: -63.765
bonds (distance) P-C4' energy: -71.930
flat angles C4'-P-C4' energy: -81.670
flat angles P-C4'-P energy: -54.338
tors. eta vs tors. theta energy: -106.790
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: 9
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -1120.665137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.665137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.110954 (E_RNA)
where:
Base-Base interactions energy: -765.896
where: short stacking energy: -341.905
Base-Backbone interact. energy: 2.382
local terms energy: -357.597517
where:
bonds (distance) C4'-P energy: -66.479
bonds (distance) P-C4' energy: -59.054
flat angles C4'-P-C4' energy: -78.144
flat angles P-C4'-P energy: -46.133
tors. eta vs tors. theta energy: -107.787
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: 5
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -1058.673191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.673191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.892808 (E_RNA)
where:
Base-Base interactions energy: -733.794
where: short stacking energy: -310.645
Base-Backbone interact. energy: -1.515
local terms energy: -324.583325
where:
bonds (distance) C4'-P energy: -57.712
bonds (distance) P-C4' energy: -58.072
flat angles C4'-P-C4' energy: -73.041
flat angles P-C4'-P energy: -44.254
tors. eta vs tors. theta energy: -91.504
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: 7
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -950.380712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.380712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.697660 (E_RNA)
where:
Base-Base interactions energy: -641.901
where: short stacking energy: -278.391
Base-Backbone interact. energy: 4.006
local terms energy: -313.802839
where:
bonds (distance) C4'-P energy: -64.152
bonds (distance) P-C4' energy: -68.768
flat angles C4'-P-C4' energy: -64.176
flat angles P-C4'-P energy: -45.171
tors. eta vs tors. theta energy: -71.535
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: 2
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -932.034535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.034535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.955579 (E_RNA)
where:
Base-Base interactions energy: -643.885
where: short stacking energy: -272.475
Base-Backbone interact. energy: -1.395
local terms energy: -287.674975
where:
bonds (distance) C4'-P energy: -41.172
bonds (distance) P-C4' energy: -67.208
flat angles C4'-P-C4' energy: -72.375
flat angles P-C4'-P energy: -40.313
tors. eta vs tors. theta energy: -66.606
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: 8, replica: 1
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -789.662391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.662391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.286848 (E_RNA)
where:
Base-Base interactions energy: -553.064
where: short stacking energy: -233.202
Base-Backbone interact. energy: 1.864
local terms energy: -239.087130
where:
bonds (distance) C4'-P energy: -47.804
bonds (distance) P-C4' energy: -49.654
flat angles C4'-P-C4' energy: -55.121
flat angles P-C4'-P energy: -35.862
tors. eta vs tors. theta energy: -50.647
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -791.423597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.423597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.397330 (E_RNA)
where:
Base-Base interactions energy: -531.693
where: short stacking energy: -231.774
Base-Backbone interact. energy: 1.181
local terms energy: -261.885295
where:
bonds (distance) C4'-P energy: -50.878
bonds (distance) P-C4' energy: -53.744
flat angles C4'-P-C4' energy: -58.415
flat angles P-C4'-P energy: -39.078
tors. eta vs tors. theta energy: -59.772
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -745.112446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.112446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.598504 (E_RNA)
where:
Base-Base interactions energy: -470.096
where: short stacking energy: -195.569
Base-Backbone interact. energy: 2.579
local terms energy: -278.081505
where:
bonds (distance) C4'-P energy: -60.442
bonds (distance) P-C4' energy: -59.222
flat angles C4'-P-C4' energy: -67.537
flat angles P-C4'-P energy: -37.506
tors. eta vs tors. theta energy: -53.373
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: 1, replica: 10
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -1191.247872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.247872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.702416 (E_RNA)
where:
Base-Base interactions energy: -806.542
where: short stacking energy: -345.426
Base-Backbone interact. energy: -2.658
local terms energy: -382.502879
where:
bonds (distance) C4'-P energy: -68.512
bonds (distance) P-C4' energy: -77.265
flat angles C4'-P-C4' energy: -78.248
flat angles P-C4'-P energy: -52.903
tors. eta vs tors. theta energy: -105.575
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -1167.874635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.874635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.095316 (E_RNA)
where:
Base-Base interactions energy: -795.853
where: short stacking energy: -350.107
Base-Backbone interact. energy: -0.818
local terms energy: -372.424778
where:
bonds (distance) C4'-P energy: -59.849
bonds (distance) P-C4' energy: -70.963
flat angles C4'-P-C4' energy: -82.557
flat angles P-C4'-P energy: -55.226
tors. eta vs tors. theta energy: -103.831
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -1168.377669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.377669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.973841 (E_RNA)
where:
Base-Base interactions energy: -812.809
where: short stacking energy: -337.475
Base-Backbone interact. energy: -0.485
local terms energy: -355.680689
where:
bonds (distance) C4'-P energy: -62.600
bonds (distance) P-C4' energy: -77.523
flat angles C4'-P-C4' energy: -80.642
flat angles P-C4'-P energy: -43.984
tors. eta vs tors. theta energy: -90.932
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -1088.590841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.590841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.801432 (E_RNA)
where:
Base-Base interactions energy: -738.612
where: short stacking energy: -355.326
Base-Backbone interact. energy: -0.335
local terms energy: -350.854185
where:
bonds (distance) C4'-P energy: -55.307
bonds (distance) P-C4' energy: -60.259
flat angles C4'-P-C4' energy: -76.046
flat angles P-C4'-P energy: -54.875
tors. eta vs tors. theta energy: -104.366
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: 5, replica: 5
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -1017.210529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.210529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.569346 (E_RNA)
where:
Base-Base interactions energy: -698.420
where: short stacking energy: -304.442
Base-Backbone interact. energy: 0.382
local terms energy: -319.530639
where:
bonds (distance) C4'-P energy: -64.250
bonds (distance) P-C4' energy: -59.536
flat angles C4'-P-C4' energy: -79.159
flat angles P-C4'-P energy: -39.708
tors. eta vs tors. theta energy: -76.879
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: 2
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -962.462920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.462920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.387189 (E_RNA)
where:
Base-Base interactions energy: -642.488
where: short stacking energy: -263.746
Base-Backbone interact. energy: 1.244
local terms energy: -322.142927
where:
bonds (distance) C4'-P energy: -60.764
bonds (distance) P-C4' energy: -72.387
flat angles C4'-P-C4' energy: -69.785
flat angles P-C4'-P energy: -45.970
tors. eta vs tors. theta energy: -73.238
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -952.784820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.784820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.158611 (E_RNA)
where:
Base-Base interactions energy: -651.341
where: short stacking energy: -274.513
Base-Backbone interact. energy: -0.411
local terms energy: -301.406399
where:
bonds (distance) C4'-P energy: -56.722
bonds (distance) P-C4' energy: -60.216
flat angles C4'-P-C4' energy: -65.052
flat angles P-C4'-P energy: -44.749
tors. eta vs tors. theta energy: -74.667
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -860.369563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.369563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.124196 (E_RNA)
where:
Base-Base interactions energy: -577.467
where: short stacking energy: -248.008
Base-Backbone interact. energy: -0.492
local terms energy: -283.165275
where:
bonds (distance) C4'-P energy: -57.889
bonds (distance) P-C4' energy: -52.992
flat angles C4'-P-C4' energy: -65.131
flat angles P-C4'-P energy: -42.775
tors. eta vs tors. theta energy: -64.378
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: 9, replica: 8
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -792.844272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.844272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.590294 (E_RNA)
where:
Base-Base interactions energy: -520.409
where: short stacking energy: -229.142
Base-Backbone interact. energy: -0.252
local terms energy: -272.929275
where:
bonds (distance) C4'-P energy: -54.346
bonds (distance) P-C4' energy: -68.347
flat angles C4'-P-C4' energy: -49.821
flat angles P-C4'-P energy: -41.249
tors. eta vs tors. theta energy: -59.167
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -706.293443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.293443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.032539 (E_RNA)
where:
Base-Base interactions energy: -455.757
where: short stacking energy: -181.287
Base-Backbone interact. energy: -1.152
local terms energy: -250.123946
where:
bonds (distance) C4'-P energy: -69.378
bonds (distance) P-C4' energy: -58.547
flat angles C4'-P-C4' energy: -50.555
flat angles P-C4'-P energy: -34.878
tors. eta vs tors. theta energy: -36.766
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: 1, replica: 10
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -1190.458931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.458931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.932392 (E_RNA)
where:
Base-Base interactions energy: -819.135
where: short stacking energy: -367.399
Base-Backbone interact. energy: -0.262
local terms energy: -371.535522
where:
bonds (distance) C4'-P energy: -67.681
bonds (distance) P-C4' energy: -79.610
flat angles C4'-P-C4' energy: -69.959
flat angles P-C4'-P energy: -48.820
tors. eta vs tors. theta energy: -105.466
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: 2, replica: 3
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -1183.724861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.724861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.859057 (E_RNA)
where:
Base-Base interactions energy: -799.874
where: short stacking energy: -378.660
Base-Backbone interact. energy: -1.599
local terms energy: -382.386077
where:
bonds (distance) C4'-P energy: -71.303
bonds (distance) P-C4' energy: -63.845
flat angles C4'-P-C4' energy: -78.345
flat angles P-C4'-P energy: -54.578
tors. eta vs tors. theta energy: -114.315
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -1151.388534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.388534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.769403 (E_RNA)
where:
Base-Base interactions energy: -814.350
where: short stacking energy: -337.639
Base-Backbone interact. energy: -1.176
local terms energy: -336.243440
where:
bonds (distance) C4'-P energy: -57.433
bonds (distance) P-C4' energy: -63.837
flat angles C4'-P-C4' energy: -79.948
flat angles P-C4'-P energy: -43.245
tors. eta vs tors. theta energy: -91.780
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -1095.659808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.659808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.995076 (E_RNA)
where:
Base-Base interactions energy: -741.444
where: short stacking energy: -335.340
Base-Backbone interact. energy: 0.090
local terms energy: -355.640838
where:
bonds (distance) C4'-P energy: -63.017
bonds (distance) P-C4' energy: -61.010
flat angles C4'-P-C4' energy: -78.737
flat angles P-C4'-P energy: -54.278
tors. eta vs tors. theta energy: -98.598
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -1007.750168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.750168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.596610 (E_RNA)
where:
Base-Base interactions energy: -706.144
where: short stacking energy: -291.335
Base-Backbone interact. energy: -1.606
local terms energy: -300.846681
where:
bonds (distance) C4'-P energy: -57.848
bonds (distance) P-C4' energy: -44.477
flat angles C4'-P-C4' energy: -71.707
flat angles P-C4'-P energy: -46.240
tors. eta vs tors. theta energy: -80.575
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -966.414841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.414841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.955358 (E_RNA)
where:
Base-Base interactions energy: -647.946
where: short stacking energy: -286.701
Base-Backbone interact. energy: -1.515
local terms energy: -317.494288
where:
bonds (distance) C4'-P energy: -57.973
bonds (distance) P-C4' energy: -71.469
flat angles C4'-P-C4' energy: -68.104
flat angles P-C4'-P energy: -42.873
tors. eta vs tors. theta energy: -77.074
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -924.026056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.026056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.109559 (E_RNA)
where:
Base-Base interactions energy: -612.769
where: short stacking energy: -263.756
Base-Backbone interact. energy: -1.223
local terms energy: -311.117681
where:
bonds (distance) C4'-P energy: -65.346
bonds (distance) P-C4' energy: -67.608
flat angles C4'-P-C4' energy: -65.968
flat angles P-C4'-P energy: -39.110
tors. eta vs tors. theta energy: -73.086
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: 8, replica: 1
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -841.459069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.459069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.144466 (E_RNA)
where:
Base-Base interactions energy: -578.267
where: short stacking energy: -230.330
Base-Backbone interact. energy: -0.030
local terms energy: -263.847173
where:
bonds (distance) C4'-P energy: -62.339
bonds (distance) P-C4' energy: -58.432
flat angles C4'-P-C4' energy: -58.374
flat angles P-C4'-P energy: -36.882
tors. eta vs tors. theta energy: -47.821
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -759.017359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.017359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.947452 (E_RNA)
where:
Base-Base interactions energy: -494.093
where: short stacking energy: -219.834
Base-Backbone interact. energy: -2.171
local terms energy: -263.682764
where:
bonds (distance) C4'-P energy: -59.855
bonds (distance) P-C4' energy: -54.961
flat angles C4'-P-C4' energy: -60.055
flat angles P-C4'-P energy: -35.638
tors. eta vs tors. theta energy: -53.174
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: 10, replica: 8
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -740.023868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.023868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.046875 (E_RNA)
where:
Base-Base interactions energy: -514.003
where: short stacking energy: -216.191
Base-Backbone interact. energy: 0.284
local terms energy: -227.328162
where:
bonds (distance) C4'-P energy: -44.733
bonds (distance) P-C4' energy: -53.155
flat angles C4'-P-C4' energy: -52.661
flat angles P-C4'-P energy: -28.997
tors. eta vs tors. theta energy: -47.782
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: 1, replica: 10
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -1205.012460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.012460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.424021 (E_RNA)
where:
Base-Base interactions energy: -826.868
where: short stacking energy: -367.442
Base-Backbone interact. energy: -1.621
local terms energy: -376.934216
where:
bonds (distance) C4'-P energy: -64.022
bonds (distance) P-C4' energy: -65.040
flat angles C4'-P-C4' energy: -83.713
flat angles P-C4'-P energy: -59.862
tors. eta vs tors. theta energy: -104.298
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -1183.598566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.598566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.640307 (E_RNA)
where:
Base-Base interactions energy: -815.869
where: short stacking energy: -375.097
Base-Backbone interact. energy: -0.449
local terms energy: -368.322376
where:
bonds (distance) C4'-P energy: -57.048
bonds (distance) P-C4' energy: -69.111
flat angles C4'-P-C4' energy: -83.633
flat angles P-C4'-P energy: -47.752
tors. eta vs tors. theta energy: -110.778
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -1151.225605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.225605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.559665 (E_RNA)
where:
Base-Base interactions energy: -824.447
where: short stacking energy: -345.308
Base-Backbone interact. energy: 0.162
local terms energy: -327.274252
where:
bonds (distance) C4'-P energy: -61.337
bonds (distance) P-C4' energy: -67.210
flat angles C4'-P-C4' energy: -66.792
flat angles P-C4'-P energy: -44.348
tors. eta vs tors. theta energy: -87.587
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -1091.216518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.216518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.788105 (E_RNA)
where:
Base-Base interactions energy: -737.581
where: short stacking energy: -348.338
Base-Backbone interact. energy: -0.514
local terms energy: -353.693134
where:
bonds (distance) C4'-P energy: -64.479
bonds (distance) P-C4' energy: -68.648
flat angles C4'-P-C4' energy: -75.428
flat angles P-C4'-P energy: -46.246
tors. eta vs tors. theta energy: -98.893
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: 5, replica: 5
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -1025.019416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.019416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.508246 (E_RNA)
where:
Base-Base interactions energy: -689.211
where: short stacking energy: -310.460
Base-Backbone interact. energy: -0.017
local terms energy: -336.280853
where:
bonds (distance) C4'-P energy: -57.923
bonds (distance) P-C4' energy: -64.653
flat angles C4'-P-C4' energy: -71.122
flat angles P-C4'-P energy: -56.058
tors. eta vs tors. theta energy: -86.524
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: 6, replica: 2
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -954.137970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.137970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.695224 (E_RNA)
where:
Base-Base interactions energy: -660.824
where: short stacking energy: -284.048
Base-Backbone interact. energy: -0.574
local terms energy: -293.296845
where:
bonds (distance) C4'-P energy: -53.395
bonds (distance) P-C4' energy: -62.051
flat angles C4'-P-C4' energy: -63.678
flat angles P-C4'-P energy: -35.340
tors. eta vs tors. theta energy: -78.832
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: 7
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -888.477186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.477186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.985437 (E_RNA)
where:
Base-Base interactions energy: -626.008
where: short stacking energy: -259.402
Base-Backbone interact. energy: 2.768
local terms energy: -265.744922
where:
bonds (distance) C4'-P energy: -58.068
bonds (distance) P-C4' energy: -57.814
flat angles C4'-P-C4' energy: -55.720
flat angles P-C4'-P energy: -35.487
tors. eta vs tors. theta energy: -58.655
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: 8, replica: 1
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -816.568839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.568839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.976149 (E_RNA)
where:
Base-Base interactions energy: -570.771
where: short stacking energy: -251.726
Base-Backbone interact. energy: -1.269
local terms energy: -244.936256
where:
bonds (distance) C4'-P energy: -56.912
bonds (distance) P-C4' energy: -50.887
flat angles C4'-P-C4' energy: -45.141
flat angles P-C4'-P energy: -32.788
tors. eta vs tors. theta energy: -59.209
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: 9, replica: 6
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -800.827508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.827508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.636916 (E_RNA)
where:
Base-Base interactions energy: -544.190
where: short stacking energy: -225.207
Base-Backbone interact. energy: -1.692
local terms energy: -256.754908
where:
bonds (distance) C4'-P energy: -58.412
bonds (distance) P-C4' energy: -54.646
flat angles C4'-P-C4' energy: -62.074
flat angles P-C4'-P energy: -28.266
tors. eta vs tors. theta energy: -53.358
Dist. restrs. and SS energy: 1.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -777.267163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.267163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.403914 (E_RNA)
where:
Base-Base interactions energy: -517.861
where: short stacking energy: -231.871
Base-Backbone interact. energy: -2.070
local terms energy: -258.473416
where:
bonds (distance) C4'-P energy: -63.327
bonds (distance) P-C4' energy: -47.249
flat angles C4'-P-C4' energy: -66.978
flat angles P-C4'-P energy: -31.370
tors. eta vs tors. theta energy: -49.549
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: 1, replica: 3
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -1207.659275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.659275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.383167 (E_RNA)
where:
Base-Base interactions energy: -839.278
where: short stacking energy: -382.942
Base-Backbone interact. energy: -0.449
local terms energy: -368.655442
where:
bonds (distance) C4'-P energy: -67.896
bonds (distance) P-C4' energy: -68.833
flat angles C4'-P-C4' energy: -77.051
flat angles P-C4'-P energy: -45.757
tors. eta vs tors. theta energy: -109.118
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -1178.009382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.009382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.500430 (E_RNA)
where:
Base-Base interactions energy: -817.564
where: short stacking energy: -362.341
Base-Backbone interact. energy: -1.890
local terms energy: -359.046775
where:
bonds (distance) C4'-P energy: -69.886
bonds (distance) P-C4' energy: -65.188
flat angles C4'-P-C4' energy: -74.803
flat angles P-C4'-P energy: -44.418
tors. eta vs tors. theta energy: -104.752
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -1166.165565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.165565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.771507 (E_RNA)
where:
Base-Base interactions energy: -819.144
where: short stacking energy: -339.685
Base-Backbone interact. energy: -0.176
local terms energy: -347.451424
where:
bonds (distance) C4'-P energy: -62.376
bonds (distance) P-C4' energy: -65.898
flat angles C4'-P-C4' energy: -77.988
flat angles P-C4'-P energy: -46.035
tors. eta vs tors. theta energy: -95.154
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: 9
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -1113.143538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.143538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.797947 (E_RNA)
where:
Base-Base interactions energy: -764.121
where: short stacking energy: -356.735
Base-Backbone interact. energy: -0.425
local terms energy: -349.251994
where:
bonds (distance) C4'-P energy: -67.585
bonds (distance) P-C4' energy: -47.356
flat angles C4'-P-C4' energy: -74.390
flat angles P-C4'-P energy: -52.058
tors. eta vs tors. theta energy: -107.863
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: 120
Temperature: 1.100000
Total energy: -1004.758289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.758289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.405084 (E_RNA)
where:
Base-Base interactions energy: -686.628
where: short stacking energy: -289.431
Base-Backbone interact. energy: 0.608
local terms energy: -319.385238
where:
bonds (distance) C4'-P energy: -67.779
bonds (distance) P-C4' energy: -63.947
flat angles C4'-P-C4' energy: -56.787
flat angles P-C4'-P energy: -40.357
tors. eta vs tors. theta energy: -90.515
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -965.744561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.744561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.077142 (E_RNA)
where:
Base-Base interactions energy: -647.571
where: short stacking energy: -286.069
Base-Backbone interact. energy: 1.207
local terms energy: -319.713321
where:
bonds (distance) C4'-P energy: -73.085
bonds (distance) P-C4' energy: -55.273
flat angles C4'-P-C4' energy: -58.015
flat angles P-C4'-P energy: -49.484
tors. eta vs tors. theta energy: -83.856
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -950.926206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.926206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.068156 (E_RNA)
where:
Base-Base interactions energy: -636.212
where: short stacking energy: -282.817
Base-Backbone interact. energy: 0.697
local terms energy: -317.552582
where:
bonds (distance) C4'-P energy: -58.557
bonds (distance) P-C4' energy: -77.129
flat angles C4'-P-C4' energy: -61.374
flat angles P-C4'-P energy: -35.321
tors. eta vs tors. theta energy: -85.173
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -794.049472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.049472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.942171 (E_RNA)
where:
Base-Base interactions energy: -531.086
where: short stacking energy: -226.218
Base-Backbone interact. energy: -0.098
local terms energy: -263.757592
where:
bonds (distance) C4'-P energy: -60.111
bonds (distance) P-C4' energy: -58.593
flat angles C4'-P-C4' energy: -61.441
flat angles P-C4'-P energy: -31.688
tors. eta vs tors. theta energy: -51.925
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -810.859752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.859752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.275726 (E_RNA)
where:
Base-Base interactions energy: -549.322
where: short stacking energy: -232.927
Base-Backbone interact. energy: 1.101
local terms energy: -263.055319
where:
bonds (distance) C4'-P energy: -57.096
bonds (distance) P-C4' energy: -55.523
flat angles C4'-P-C4' energy: -59.436
flat angles P-C4'-P energy: -31.505
tors. eta vs tors. theta energy: -59.496
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: 10, replica: 8
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -759.544393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.544393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.897868 (E_RNA)
where:
Base-Base interactions energy: -506.720
where: short stacking energy: -212.416
Base-Backbone interact. energy: -0.240
local terms energy: -253.937556
where:
bonds (distance) C4'-P energy: -49.932
bonds (distance) P-C4' energy: -59.981
flat angles C4'-P-C4' energy: -55.866
flat angles P-C4'-P energy: -40.061
tors. eta vs tors. theta energy: -48.097
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: 1, replica: 3
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -1227.274176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.274176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.119107 (E_RNA)
where:
Base-Base interactions energy: -847.524
where: short stacking energy: -380.723
Base-Backbone interact. energy: -0.469
local terms energy: -380.126897
where:
bonds (distance) C4'-P energy: -67.863
bonds (distance) P-C4' energy: -67.528
flat angles C4'-P-C4' energy: -85.689
flat angles P-C4'-P energy: -48.159
tors. eta vs tors. theta energy: -110.888
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: 2, replica: 4
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -1203.634154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.634154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.798572 (E_RNA)
where:
Base-Base interactions energy: -828.743
where: short stacking energy: -351.831
Base-Backbone interact. energy: -1.336
local terms energy: -373.719173
where:
bonds (distance) C4'-P energy: -64.989
bonds (distance) P-C4' energy: -63.345
flat angles C4'-P-C4' energy: -82.319
flat angles P-C4'-P energy: -58.492
tors. eta vs tors. theta energy: -104.574
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -1119.999285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.999285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.640210 (E_RNA)
where:
Base-Base interactions energy: -769.383
where: short stacking energy: -343.755
Base-Backbone interact. energy: -1.426
local terms energy: -349.831699
where:
bonds (distance) C4'-P energy: -63.893
bonds (distance) P-C4' energy: -65.323
flat angles C4'-P-C4' energy: -74.341
flat angles P-C4'-P energy: -52.763
tors. eta vs tors. theta energy: -93.512
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -1085.804522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.804522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.535274 (E_RNA)
where:
Base-Base interactions energy: -740.848
where: short stacking energy: -336.671
Base-Backbone interact. energy: 1.553
local terms energy: -347.240527
where:
bonds (distance) C4'-P energy: -67.502
bonds (distance) P-C4' energy: -55.629
flat angles C4'-P-C4' energy: -70.351
flat angles P-C4'-P energy: -50.623
tors. eta vs tors. theta energy: -103.136
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: 5, replica: 5
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -1012.910627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.910627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.201353 (E_RNA)
where:
Base-Base interactions energy: -684.832
where: short stacking energy: -320.846
Base-Backbone interact. energy: 0.239
local terms energy: -328.608210
where:
bonds (distance) C4'-P energy: -55.130
bonds (distance) P-C4' energy: -64.556
flat angles C4'-P-C4' energy: -68.497
flat angles P-C4'-P energy: -50.502
tors. eta vs tors. theta energy: -89.924
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -991.448510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.448510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.000903 (E_RNA)
where:
Base-Base interactions energy: -671.216
where: short stacking energy: -279.667
Base-Backbone interact. energy: -2.407
local terms energy: -318.377987
where:
bonds (distance) C4'-P energy: -54.240
bonds (distance) P-C4' energy: -68.738
flat angles C4'-P-C4' energy: -69.287
flat angles P-C4'-P energy: -45.997
tors. eta vs tors. theta energy: -80.116
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: 7
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -911.100838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.100838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.546407 (E_RNA)
where:
Base-Base interactions energy: -620.156
where: short stacking energy: -274.686
Base-Backbone interact. energy: -1.184
local terms energy: -291.205970
where:
bonds (distance) C4'-P energy: -57.053
bonds (distance) P-C4' energy: -51.537
flat angles C4'-P-C4' energy: -67.655
flat angles P-C4'-P energy: -43.686
tors. eta vs tors. theta energy: -71.275
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: 8, replica: 1
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -807.232683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.232683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.010492 (E_RNA)
where:
Base-Base interactions energy: -561.399
where: short stacking energy: -224.023
Base-Backbone interact. energy: -0.355
local terms energy: -246.255864
where:
bonds (distance) C4'-P energy: -50.638
bonds (distance) P-C4' energy: -54.983
flat angles C4'-P-C4' energy: -65.059
flat angles P-C4'-P energy: -18.651
tors. eta vs tors. theta energy: -56.924
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: 9, replica: 6
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -780.948209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.948209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.729001 (E_RNA)
where:
Base-Base interactions energy: -511.045
where: short stacking energy: -222.524
Base-Backbone interact. energy: 3.911
local terms energy: -274.594616
where:
bonds (distance) C4'-P energy: -53.716
bonds (distance) P-C4' energy: -65.279
flat angles C4'-P-C4' energy: -69.918
flat angles P-C4'-P energy: -44.123
tors. eta vs tors. theta energy: -41.559
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: 10, replica: 8
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -758.315935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.315935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.723146 (E_RNA)
where:
Base-Base interactions energy: -518.636
where: short stacking energy: -202.925
Base-Backbone interact. energy: -1.839
local terms energy: -238.247676
where:
bonds (distance) C4'-P energy: -47.408
bonds (distance) P-C4' energy: -63.522
flat angles C4'-P-C4' energy: -57.391
flat angles P-C4'-P energy: -35.002
tors. eta vs tors. theta energy: -34.925
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -1238.095973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.095973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.501639 (E_RNA)
where:
Base-Base interactions energy: -858.543
where: short stacking energy: -381.955
Base-Backbone interact. energy: 1.722
local terms energy: -381.681120
where:
bonds (distance) C4'-P energy: -67.390
bonds (distance) P-C4' energy: -64.511
flat angles C4'-P-C4' energy: -78.873
flat angles P-C4'-P energy: -57.674
tors. eta vs tors. theta energy: -113.233
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -1204.886982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.886982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.684708 (E_RNA)
where:
Base-Base interactions energy: -842.214
where: short stacking energy: -346.756
Base-Backbone interact. energy: -1.708
local terms energy: -361.762715
where:
bonds (distance) C4'-P energy: -62.162
bonds (distance) P-C4' energy: -73.175
flat angles C4'-P-C4' energy: -82.127
flat angles P-C4'-P energy: -50.078
tors. eta vs tors. theta energy: -94.221
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: 3, replica: 10
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -1132.223240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.223240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.462978 (E_RNA)
where:
Base-Base interactions energy: -768.328
where: short stacking energy: -368.029
Base-Backbone interact. energy: -0.610
local terms energy: -364.525316
where:
bonds (distance) C4'-P energy: -63.780
bonds (distance) P-C4' energy: -64.763
flat angles C4'-P-C4' energy: -78.375
flat angles P-C4'-P energy: -47.703
tors. eta vs tors. theta energy: -109.904
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -1108.098530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.098530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.081161 (E_RNA)
where:
Base-Base interactions energy: -756.608
where: short stacking energy: -332.190
Base-Backbone interact. energy: 0.755
local terms energy: -353.228552
where:
bonds (distance) C4'-P energy: -64.339
bonds (distance) P-C4' energy: -63.023
flat angles C4'-P-C4' energy: -76.154
flat angles P-C4'-P energy: -45.398
tors. eta vs tors. theta energy: -104.314
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -1003.236030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.236030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.835361 (E_RNA)
where:
Base-Base interactions energy: -679.756
where: short stacking energy: -287.063
Base-Backbone interact. energy: -0.289
local terms energy: -323.790286
where:
bonds (distance) C4'-P energy: -64.378
bonds (distance) P-C4' energy: -68.607
flat angles C4'-P-C4' energy: -70.015
flat angles P-C4'-P energy: -44.326
tors. eta vs tors. theta energy: -76.464
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: 2
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -970.525317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.525317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.138072 (E_RNA)
where:
Base-Base interactions energy: -627.832
where: short stacking energy: -282.567
Base-Backbone interact. energy: -2.440
local terms energy: -340.866803
where:
bonds (distance) C4'-P energy: -69.465
bonds (distance) P-C4' energy: -71.754
flat angles C4'-P-C4' energy: -70.215
flat angles P-C4'-P energy: -40.533
tors. eta vs tors. theta energy: -88.900
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: 7, replica: 7
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -947.427856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.427856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.902967 (E_RNA)
where:
Base-Base interactions energy: -648.284
where: short stacking energy: -262.584
Base-Backbone interact. energy: -2.142
local terms energy: -300.477267
where:
bonds (distance) C4'-P energy: -56.741
bonds (distance) P-C4' energy: -62.311
flat angles C4'-P-C4' energy: -64.500
flat angles P-C4'-P energy: -44.701
tors. eta vs tors. theta energy: -72.224
Dist. restrs. and SS energy: 3.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -862.151070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.151070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.747935 (E_RNA)
where:
Base-Base interactions energy: -583.402
where: short stacking energy: -238.297
Base-Backbone interact. energy: -1.218
local terms energy: -278.127711
where:
bonds (distance) C4'-P energy: -64.686
bonds (distance) P-C4' energy: -60.369
flat angles C4'-P-C4' energy: -57.894
flat angles P-C4'-P energy: -40.119
tors. eta vs tors. theta energy: -55.059
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -745.337006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.337006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.739420 (E_RNA)
where:
Base-Base interactions energy: -483.758
where: short stacking energy: -203.098
Base-Backbone interact. energy: 1.914
local terms energy: -263.896187
where:
bonds (distance) C4'-P energy: -63.598
bonds (distance) P-C4' energy: -55.801
flat angles C4'-P-C4' energy: -69.047
flat angles P-C4'-P energy: -26.796
tors. eta vs tors. theta energy: -48.654
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -745.239913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.239913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.128478 (E_RNA)
where:
Base-Base interactions energy: -474.061
where: short stacking energy: -204.028
Base-Backbone interact. energy: -1.749
local terms energy: -270.318867
where:
bonds (distance) C4'-P energy: -65.659
bonds (distance) P-C4' energy: -53.508
flat angles C4'-P-C4' energy: -65.733
flat angles P-C4'-P energy: -35.967
tors. eta vs tors. theta energy: -49.452
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -1236.590727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.590727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.896578 (E_RNA)
where:
Base-Base interactions energy: -849.611
where: short stacking energy: -380.368
Base-Backbone interact. energy: -0.031
local terms energy: -387.255206
where:
bonds (distance) C4'-P energy: -65.377
bonds (distance) P-C4' energy: -75.221
flat angles C4'-P-C4' energy: -82.982
flat angles P-C4'-P energy: -49.071
tors. eta vs tors. theta energy: -114.605
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: 2, replica: 4
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -1186.558272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.558272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.059538 (E_RNA)
where:
Base-Base interactions energy: -823.852
where: short stacking energy: -337.478
Base-Backbone interact. energy: -2.175
local terms energy: -361.032322
where:
bonds (distance) C4'-P energy: -70.146
bonds (distance) P-C4' energy: -75.671
flat angles C4'-P-C4' energy: -74.158
flat angles P-C4'-P energy: -51.655
tors. eta vs tors. theta energy: -89.402
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: 3, replica: 10
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -1130.941071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.941071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.267291 (E_RNA)
where:
Base-Base interactions energy: -758.355
where: short stacking energy: -345.568
Base-Backbone interact. energy: -0.454
local terms energy: -373.458545
where:
bonds (distance) C4'-P energy: -71.167
bonds (distance) P-C4' energy: -62.533
flat angles C4'-P-C4' energy: -78.773
flat angles P-C4'-P energy: -54.160
tors. eta vs tors. theta energy: -106.825
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: 4, replica: 9
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -1090.485328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.485328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.321074 (E_RNA)
where:
Base-Base interactions energy: -735.232
where: short stacking energy: -335.740
Base-Backbone interact. energy: 1.410
local terms energy: -357.499170
where:
bonds (distance) C4'-P energy: -60.573
bonds (distance) P-C4' energy: -58.484
flat angles C4'-P-C4' energy: -78.203
flat angles P-C4'-P energy: -53.842
tors. eta vs tors. theta energy: -106.397
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: 5, replica: 5
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -1010.717111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.717111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.827066 (E_RNA)
where:
Base-Base interactions energy: -684.315
where: short stacking energy: -273.547
Base-Backbone interact. energy: -1.108
local terms energy: -326.403872
where:
bonds (distance) C4'-P energy: -53.263
bonds (distance) P-C4' energy: -66.943
flat angles C4'-P-C4' energy: -75.587
flat angles P-C4'-P energy: -53.552
tors. eta vs tors. theta energy: -77.058
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -940.175031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.175031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.685201 (E_RNA)
where:
Base-Base interactions energy: -639.215
where: short stacking energy: -251.212
Base-Backbone interact. energy: -1.220
local terms energy: -300.250233
where:
bonds (distance) C4'-P energy: -58.228
bonds (distance) P-C4' energy: -65.367
flat angles C4'-P-C4' energy: -66.619
flat angles P-C4'-P energy: -35.050
tors. eta vs tors. theta energy: -74.987
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: 7, replica: 7
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -959.555668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.555668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.968393 (E_RNA)
where:
Base-Base interactions energy: -643.601
where: short stacking energy: -263.809
Base-Backbone interact. energy: 0.088
local terms energy: -317.455348
where:
bonds (distance) C4'-P energy: -50.909
bonds (distance) P-C4' energy: -73.211
flat angles C4'-P-C4' energy: -70.599
flat angles P-C4'-P energy: -50.767
tors. eta vs tors. theta energy: -71.969
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -813.956507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.956507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.815181 (E_RNA)
where:
Base-Base interactions energy: -546.322
where: short stacking energy: -236.354
Base-Backbone interact. energy: 0.314
local terms energy: -268.806662
where:
bonds (distance) C4'-P energy: -59.316
bonds (distance) P-C4' energy: -60.171
flat angles C4'-P-C4' energy: -65.305
flat angles P-C4'-P energy: -38.930
tors. eta vs tors. theta energy: -45.084
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -766.214288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.214288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.597268 (E_RNA)
where:
Base-Base interactions energy: -510.032
where: short stacking energy: -203.110
Base-Backbone interact. energy: -1.752
local terms energy: -254.813542
where:
bonds (distance) C4'-P energy: -45.770
bonds (distance) P-C4' energy: -56.801
flat angles C4'-P-C4' energy: -58.793
flat angles P-C4'-P energy: -40.826
tors. eta vs tors. theta energy: -52.623
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: 10, replica: 6
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -779.635828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.635828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.086632 (E_RNA)
where:
Base-Base interactions energy: -544.656
where: short stacking energy: -219.719
Base-Backbone interact. energy: -1.937
local terms energy: -233.493556
where:
bonds (distance) C4'-P energy: -48.884
bonds (distance) P-C4' energy: -54.337
flat angles C4'-P-C4' energy: -44.899
flat angles P-C4'-P energy: -41.882
tors. eta vs tors. theta energy: -43.492
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -1224.727283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.727283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.680429 (E_RNA)
where:
Base-Base interactions energy: -835.563
where: short stacking energy: -376.066
Base-Backbone interact. energy: 0.673
local terms energy: -390.790549
where:
bonds (distance) C4'-P energy: -63.129
bonds (distance) P-C4' energy: -72.451
flat angles C4'-P-C4' energy: -87.126
flat angles P-C4'-P energy: -53.570
tors. eta vs tors. theta energy: -114.514
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: 2, replica: 4
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -1216.347807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.347807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.818100 (E_RNA)
where:
Base-Base interactions energy: -848.079
where: short stacking energy: -351.001
Base-Backbone interact. energy: -1.464
local terms energy: -367.275048
where:
bonds (distance) C4'-P energy: -67.022
bonds (distance) P-C4' energy: -68.118
flat angles C4'-P-C4' energy: -83.414
flat angles P-C4'-P energy: -46.149
tors. eta vs tors. theta energy: -102.573
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: 3, replica: 9
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -1153.374599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.374599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.694451 (E_RNA)
where:
Base-Base interactions energy: -782.341
where: short stacking energy: -360.899
Base-Backbone interact. energy: -0.461
local terms energy: -370.892839
where:
bonds (distance) C4'-P energy: -64.455
bonds (distance) P-C4' energy: -62.796
flat angles C4'-P-C4' energy: -78.228
flat angles P-C4'-P energy: -48.325
tors. eta vs tors. theta energy: -117.089
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -1086.459285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.459285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.351191 (E_RNA)
where:
Base-Base interactions energy: -739.578
where: short stacking energy: -341.600
Base-Backbone interact. energy: -0.554
local terms energy: -347.219515
where:
bonds (distance) C4'-P energy: -58.354
bonds (distance) P-C4' energy: -65.576
flat angles C4'-P-C4' energy: -76.667
flat angles P-C4'-P energy: -51.530
tors. eta vs tors. theta energy: -95.092
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: 5, replica: 5
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -1022.473171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.473171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.853586 (E_RNA)
where:
Base-Base interactions energy: -697.842
where: short stacking energy: -304.779
Base-Backbone interact. energy: 0.318
local terms energy: -325.329485
where:
bonds (distance) C4'-P energy: -63.144
bonds (distance) P-C4' energy: -64.648
flat angles C4'-P-C4' energy: -64.460
flat angles P-C4'-P energy: -45.484
tors. eta vs tors. theta energy: -87.593
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -941.050452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.050452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.150831 (E_RNA)
where:
Base-Base interactions energy: -621.234
where: short stacking energy: -267.729
Base-Backbone interact. energy: -1.595
local terms energy: -319.321236
where:
bonds (distance) C4'-P energy: -63.311
bonds (distance) P-C4' energy: -64.609
flat angles C4'-P-C4' energy: -66.329
flat angles P-C4'-P energy: -52.510
tors. eta vs tors. theta energy: -72.562
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: 7, replica: 1
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -823.366818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.366818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.169300 (E_RNA)
where:
Base-Base interactions energy: -549.134
where: short stacking energy: -229.247
Base-Backbone interact. energy: -1.619
local terms energy: -274.415742
where:
bonds (distance) C4'-P energy: -62.292
bonds (distance) P-C4' energy: -52.938
flat angles C4'-P-C4' energy: -62.912
flat angles P-C4'-P energy: -44.071
tors. eta vs tors. theta energy: -52.203
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -862.613641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.613641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.735327 (E_RNA)
where:
Base-Base interactions energy: -601.671
where: short stacking energy: -250.225
Base-Backbone interact. energy: 0.160
local terms energy: -262.224712
where:
bonds (distance) C4'-P energy: -42.642
bonds (distance) P-C4' energy: -60.966
flat angles C4'-P-C4' energy: -58.984
flat angles P-C4'-P energy: -40.067
tors. eta vs tors. theta energy: -59.566
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -774.145221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.145221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.387108 (E_RNA)
where:
Base-Base interactions energy: -527.084
where: short stacking energy: -223.614
Base-Backbone interact. energy: -1.589
local terms energy: -245.714447
where:
bonds (distance) C4'-P energy: -49.752
bonds (distance) P-C4' energy: -49.377
flat angles C4'-P-C4' energy: -67.159
flat angles P-C4'-P energy: -29.858
tors. eta vs tors. theta energy: -49.567
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -768.738017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.738017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.787140 (E_RNA)
where:
Base-Base interactions energy: -514.911
where: short stacking energy: -218.782
Base-Backbone interact. energy: -0.954
local terms energy: -253.921408
where:
bonds (distance) C4'-P energy: -48.954
bonds (distance) P-C4' energy: -54.118
flat angles C4'-P-C4' energy: -58.255
flat angles P-C4'-P energy: -39.679
tors. eta vs tors. theta energy: -52.915
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -1232.363629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.363629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.018029 (E_RNA)
where:
Base-Base interactions energy: -830.048
where: short stacking energy: -379.483
Base-Backbone interact. energy: -0.871
local terms energy: -402.098708
where:
bonds (distance) C4'-P energy: -71.890
bonds (distance) P-C4' energy: -71.241
flat angles C4'-P-C4' energy: -79.574
flat angles P-C4'-P energy: -60.575
tors. eta vs tors. theta energy: -118.819
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: 4
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -1211.129888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.129888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.485909 (E_RNA)
where:
Base-Base interactions energy: -832.583
where: short stacking energy: -352.286
Base-Backbone interact. energy: -1.492
local terms energy: -377.411308
where:
bonds (distance) C4'-P energy: -68.822
bonds (distance) P-C4' energy: -71.555
flat angles C4'-P-C4' energy: -80.619
flat angles P-C4'-P energy: -53.065
tors. eta vs tors. theta energy: -103.351
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: 9
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -1116.411800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.411800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.053213 (E_RNA)
where:
Base-Base interactions energy: -760.641
where: short stacking energy: -344.699
Base-Backbone interact. energy: -0.747
local terms energy: -355.665694
where:
bonds (distance) C4'-P energy: -59.256
bonds (distance) P-C4' energy: -65.214
flat angles C4'-P-C4' energy: -78.927
flat angles P-C4'-P energy: -49.564
tors. eta vs tors. theta energy: -102.704
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -1096.169353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.169353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.805819 (E_RNA)
where:
Base-Base interactions energy: -761.880
where: short stacking energy: -335.626
Base-Backbone interact. energy: 0.902
local terms energy: -335.827773
where:
bonds (distance) C4'-P energy: -63.389
bonds (distance) P-C4' energy: -58.838
flat angles C4'-P-C4' energy: -65.871
flat angles P-C4'-P energy: -53.375
tors. eta vs tors. theta energy: -94.356
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: 125
Temperature: 1.100000
Total energy: -1021.692221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.692221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.103297 (E_RNA)
where:
Base-Base interactions energy: -697.450
where: short stacking energy: -296.182
Base-Backbone interact. energy: 0.761
local terms energy: -326.414294
where:
bonds (distance) C4'-P energy: -59.986
bonds (distance) P-C4' energy: -57.939
flat angles C4'-P-C4' energy: -69.405
flat angles P-C4'-P energy: -49.002
tors. eta vs tors. theta energy: -90.083
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: 6, replica: 2
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -961.533552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.533552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.435884 (E_RNA)
where:
Base-Base interactions energy: -648.585
where: short stacking energy: -283.181
Base-Backbone interact. energy: -2.195
local terms energy: -312.656035
where:
bonds (distance) C4'-P energy: -49.294
bonds (distance) P-C4' energy: -55.463
flat angles C4'-P-C4' energy: -72.171
flat angles P-C4'-P energy: -51.859
tors. eta vs tors. theta energy: -83.869
Dist. restrs. and SS energy: 1.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -873.573649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.573649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.109827 (E_RNA)
where:
Base-Base interactions energy: -588.849
where: short stacking energy: -243.870
Base-Backbone interact. energy: -1.912
local terms energy: -283.348225
where:
bonds (distance) C4'-P energy: -48.104
bonds (distance) P-C4' energy: -55.364
flat angles C4'-P-C4' energy: -68.327
flat angles P-C4'-P energy: -38.087
tors. eta vs tors. theta energy: -73.467
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: 8, replica: 7
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -927.478667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.478667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.566618 (E_RNA)
where:
Base-Base interactions energy: -650.279
where: short stacking energy: -273.330
Base-Backbone interact. energy: 5.305
local terms energy: -283.592390
where:
bonds (distance) C4'-P energy: -51.259
bonds (distance) P-C4' energy: -50.878
flat angles C4'-P-C4' energy: -67.268
flat angles P-C4'-P energy: -43.715
tors. eta vs tors. theta energy: -70.473
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: 9, replica: 8
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -769.593388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.593388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.258219 (E_RNA)
where:
Base-Base interactions energy: -530.820
where: short stacking energy: -218.652
Base-Backbone interact. energy: 6.110
local terms energy: -245.548424
where:
bonds (distance) C4'-P energy: -54.367
bonds (distance) P-C4' energy: -40.831
flat angles C4'-P-C4' energy: -64.124
flat angles P-C4'-P energy: -32.932
tors. eta vs tors. theta energy: -53.294
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: 10, replica: 6
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -731.012634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.012634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.280809 (E_RNA)
where:
Base-Base interactions energy: -477.545
where: short stacking energy: -194.938
Base-Backbone interact. energy: -0.279
local terms energy: -254.456108
where:
bonds (distance) C4'-P energy: -59.708
bonds (distance) P-C4' energy: -62.075
flat angles C4'-P-C4' energy: -45.405
flat angles P-C4'-P energy: -50.102
tors. eta vs tors. theta energy: -37.166
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -1232.052568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.052568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.637029 (E_RNA)
where:
Base-Base interactions energy: -835.056
where: short stacking energy: -378.628
Base-Backbone interact. energy: -1.242
local terms energy: -396.339189
where:
bonds (distance) C4'-P energy: -74.846
bonds (distance) P-C4' energy: -74.436
flat angles C4'-P-C4' energy: -78.783
flat angles P-C4'-P energy: -58.118
tors. eta vs tors. theta energy: -110.156
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -1203.707636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.707636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.154690 (E_RNA)
where:
Base-Base interactions energy: -845.321
where: short stacking energy: -372.466
Base-Backbone interact. energy: -1.999
local terms energy: -356.834648
where:
bonds (distance) C4'-P energy: -74.210
bonds (distance) P-C4' energy: -57.638
flat angles C4'-P-C4' energy: -80.093
flat angles P-C4'-P energy: -43.853
tors. eta vs tors. theta energy: -101.040
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -1121.918549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.918549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.494623 (E_RNA)
where:
Base-Base interactions energy: -753.534
where: short stacking energy: -323.565
Base-Backbone interact. energy: -0.322
local terms energy: -368.638927
where:
bonds (distance) C4'-P energy: -67.885
bonds (distance) P-C4' energy: -71.955
flat angles C4'-P-C4' energy: -74.708
flat angles P-C4'-P energy: -47.816
tors. eta vs tors. theta energy: -106.275
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: 10
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -1080.505379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.505379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.460429 (E_RNA)
where:
Base-Base interactions energy: -727.113
where: short stacking energy: -329.898
Base-Backbone interact. energy: -0.067
local terms energy: -354.280699
where:
bonds (distance) C4'-P energy: -66.558
bonds (distance) P-C4' energy: -66.182
flat angles C4'-P-C4' energy: -70.116
flat angles P-C4'-P energy: -50.595
tors. eta vs tors. theta energy: -100.830
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: 5
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -1031.676277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.676277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.242023 (E_RNA)
where:
Base-Base interactions energy: -694.298
where: short stacking energy: -304.221
Base-Backbone interact. energy: -1.045
local terms energy: -336.899002
where:
bonds (distance) C4'-P energy: -56.519
bonds (distance) P-C4' energy: -72.864
flat angles C4'-P-C4' energy: -66.773
flat angles P-C4'-P energy: -46.107
tors. eta vs tors. theta energy: -94.636
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -963.617027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.617027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.908792 (E_RNA)
where:
Base-Base interactions energy: -633.223
where: short stacking energy: -276.018
Base-Backbone interact. energy: -0.554
local terms energy: -331.131240
where:
bonds (distance) C4'-P energy: -69.634
bonds (distance) P-C4' energy: -66.162
flat angles C4'-P-C4' energy: -67.717
flat angles P-C4'-P energy: -34.106
tors. eta vs tors. theta energy: -93.513
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -861.467074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.467074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.171905 (E_RNA)
where:
Base-Base interactions energy: -554.204
where: short stacking energy: -231.467
Base-Backbone interact. energy: -0.568
local terms energy: -307.399765
where:
bonds (distance) C4'-P energy: -67.555
bonds (distance) P-C4' energy: -72.897
flat angles C4'-P-C4' energy: -63.248
flat angles P-C4'-P energy: -48.123
tors. eta vs tors. theta energy: -55.576
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -879.633304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.633304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.376487 (E_RNA)
where:
Base-Base interactions energy: -599.814
where: short stacking energy: -257.778
Base-Backbone interact. energy: -1.593
local terms energy: -280.969568
where:
bonds (distance) C4'-P energy: -49.990
bonds (distance) P-C4' energy: -49.986
flat angles C4'-P-C4' energy: -69.385
flat angles P-C4'-P energy: -43.793
tors. eta vs tors. theta energy: -67.816
Dist. restrs. and SS energy: 2.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -754.737092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.737092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.594937 (E_RNA)
where:
Base-Base interactions energy: -489.259
where: short stacking energy: -204.999
Base-Backbone interact. energy: 0.380
local terms energy: -266.715713
where:
bonds (distance) C4'-P energy: -61.983
bonds (distance) P-C4' energy: -53.845
flat angles C4'-P-C4' energy: -68.231
flat angles P-C4'-P energy: -41.797
tors. eta vs tors. theta energy: -40.860
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: 10, replica: 6
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -733.030773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.030773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.488141 (E_RNA)
where:
Base-Base interactions energy: -469.811
where: short stacking energy: -202.232
Base-Backbone interact. energy: 1.457
local terms energy: -265.134967
where:
bonds (distance) C4'-P energy: -59.355
bonds (distance) P-C4' energy: -60.137
flat angles C4'-P-C4' energy: -64.340
flat angles P-C4'-P energy: -40.713
tors. eta vs tors. theta energy: -40.591
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: 1, replica: 3
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -1213.288884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.288884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.635582 (E_RNA)
where:
Base-Base interactions energy: -825.455
where: short stacking energy: -373.363
Base-Backbone interact. energy: -0.804
local terms energy: -387.376953
where:
bonds (distance) C4'-P energy: -75.674
bonds (distance) P-C4' energy: -70.979
flat angles C4'-P-C4' energy: -79.254
flat angles P-C4'-P energy: -56.524
tors. eta vs tors. theta energy: -104.946
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -1203.634756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.634756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.236419 (E_RNA)
where:
Base-Base interactions energy: -848.821
where: short stacking energy: -360.122
Base-Backbone interact. energy: 0.381
local terms energy: -355.796471
where:
bonds (distance) C4'-P energy: -68.383
bonds (distance) P-C4' energy: -53.566
flat angles C4'-P-C4' energy: -84.516
flat angles P-C4'-P energy: -49.448
tors. eta vs tors. theta energy: -99.883
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: 9
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -1120.012171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.012171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.121019 (E_RNA)
where:
Base-Base interactions energy: -760.612
where: short stacking energy: -344.470
Base-Backbone interact. energy: -1.236
local terms energy: -359.272764
where:
bonds (distance) C4'-P energy: -71.467
bonds (distance) P-C4' energy: -68.896
flat angles C4'-P-C4' energy: -71.398
flat angles P-C4'-P energy: -44.405
tors. eta vs tors. theta energy: -103.108
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: 4, replica: 10
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -1095.313225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.313225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.747549 (E_RNA)
where:
Base-Base interactions energy: -744.844
where: short stacking energy: -336.662
Base-Backbone interact. energy: -2.106
local terms energy: -348.797881
where:
bonds (distance) C4'-P energy: -64.218
bonds (distance) P-C4' energy: -65.427
flat angles C4'-P-C4' energy: -71.633
flat angles P-C4'-P energy: -58.020
tors. eta vs tors. theta energy: -89.500
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -1011.103431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.103431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.443240 (E_RNA)
where:
Base-Base interactions energy: -681.390
where: short stacking energy: -287.875
Base-Backbone interact. energy: -0.750
local terms energy: -329.303538
where:
bonds (distance) C4'-P energy: -62.436
bonds (distance) P-C4' energy: -73.779
flat angles C4'-P-C4' energy: -68.525
flat angles P-C4'-P energy: -41.836
tors. eta vs tors. theta energy: -82.728
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -984.391893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.391893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.701707 (E_RNA)
where:
Base-Base interactions energy: -663.664
where: short stacking energy: -298.794
Base-Backbone interact. energy: 1.410
local terms energy: -322.447105
where:
bonds (distance) C4'-P energy: -70.086
bonds (distance) P-C4' energy: -62.740
flat angles C4'-P-C4' energy: -71.963
flat angles P-C4'-P energy: -40.446
tors. eta vs tors. theta energy: -77.212
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -863.775727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.775727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.131551 (E_RNA)
where:
Base-Base interactions energy: -574.962
where: short stacking energy: -247.335
Base-Backbone interact. energy: 0.776
local terms energy: -289.945040
where:
bonds (distance) C4'-P energy: -62.691
bonds (distance) P-C4' energy: -66.962
flat angles C4'-P-C4' energy: -59.360
flat angles P-C4'-P energy: -37.699
tors. eta vs tors. theta energy: -63.233
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: 8, replica: 7
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -921.050638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.050638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.524776 (E_RNA)
where:
Base-Base interactions energy: -649.200
where: short stacking energy: -276.416
Base-Backbone interact. energy: -0.515
local terms energy: -272.810601
where:
bonds (distance) C4'-P energy: -47.858
bonds (distance) P-C4' energy: -54.231
flat angles C4'-P-C4' energy: -61.396
flat angles P-C4'-P energy: -40.755
tors. eta vs tors. theta energy: -68.571
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: 9, replica: 8
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -770.392031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.392031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.531102 (E_RNA)
where:
Base-Base interactions energy: -526.939
where: short stacking energy: -208.203
Base-Backbone interact. energy: -1.195
local terms energy: -243.396516
where:
bonds (distance) C4'-P energy: -60.103
bonds (distance) P-C4' energy: -41.308
flat angles C4'-P-C4' energy: -59.980
flat angles P-C4'-P energy: -35.641
tors. eta vs tors. theta energy: -46.365
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -716.420797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.420797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.476849 (E_RNA)
where:
Base-Base interactions energy: -478.011
where: short stacking energy: -203.600
Base-Backbone interact. energy: -1.032
local terms energy: -238.433856
where:
bonds (distance) C4'-P energy: -56.445
bonds (distance) P-C4' energy: -44.601
flat angles C4'-P-C4' energy: -61.644
flat angles P-C4'-P energy: -32.929
tors. eta vs tors. theta energy: -42.815
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -1222.386524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.386524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.690748 (E_RNA)
where:
Base-Base interactions energy: -834.943
where: short stacking energy: -345.647
Base-Backbone interact. energy: -0.839
local terms energy: -386.908588
where:
bonds (distance) C4'-P energy: -78.741
bonds (distance) P-C4' energy: -79.509
flat angles C4'-P-C4' energy: -77.607
flat angles P-C4'-P energy: -53.270
tors. eta vs tors. theta energy: -97.781
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -1174.210012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.210012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.819901 (E_RNA)
where:
Base-Base interactions energy: -789.898
where: short stacking energy: -350.476
Base-Backbone interact. energy: 0.235
local terms energy: -385.156988
where:
bonds (distance) C4'-P energy: -78.809
bonds (distance) P-C4' energy: -68.081
flat angles C4'-P-C4' energy: -72.974
flat angles P-C4'-P energy: -54.607
tors. eta vs tors. theta energy: -110.686
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -1132.677523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.677523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.066563 (E_RNA)
where:
Base-Base interactions energy: -771.543
where: short stacking energy: -341.545
Base-Backbone interact. energy: -1.837
local terms energy: -359.686726
where:
bonds (distance) C4'-P energy: -57.517
bonds (distance) P-C4' energy: -71.919
flat angles C4'-P-C4' energy: -78.089
flat angles P-C4'-P energy: -51.860
tors. eta vs tors. theta energy: -100.302
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -1087.273169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.273169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.937113 (E_RNA)
where:
Base-Base interactions energy: -749.293
where: short stacking energy: -324.987
Base-Backbone interact. energy: -0.193
local terms energy: -338.451020
where:
bonds (distance) C4'-P energy: -62.436
bonds (distance) P-C4' energy: -53.576
flat angles C4'-P-C4' energy: -74.406
flat angles P-C4'-P energy: -49.575
tors. eta vs tors. theta energy: -98.459
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: 5, replica: 5
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -1025.224138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.224138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.781341 (E_RNA)
where:
Base-Base interactions energy: -686.809
where: short stacking energy: -297.827
Base-Backbone interact. energy: -0.550
local terms energy: -338.421523
where:
bonds (distance) C4'-P energy: -52.259
bonds (distance) P-C4' energy: -66.995
flat angles C4'-P-C4' energy: -80.277
flat angles P-C4'-P energy: -47.893
tors. eta vs tors. theta energy: -90.998
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: 6, replica: 2
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -973.873687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.873687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.086216 (E_RNA)
where:
Base-Base interactions energy: -664.995
where: short stacking energy: -292.674
Base-Backbone interact. energy: 2.359
local terms energy: -312.449671
where:
bonds (distance) C4'-P energy: -47.451
bonds (distance) P-C4' energy: -61.278
flat angles C4'-P-C4' energy: -72.329
flat angles P-C4'-P energy: -50.565
tors. eta vs tors. theta energy: -80.828
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: 7, replica: 7
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -934.160658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.160658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.097755 (E_RNA)
where:
Base-Base interactions energy: -645.602
where: short stacking energy: -267.324
Base-Backbone interact. energy: -0.246
local terms energy: -290.249861
where:
bonds (distance) C4'-P energy: -50.043
bonds (distance) P-C4' energy: -51.775
flat angles C4'-P-C4' energy: -71.915
flat angles P-C4'-P energy: -50.223
tors. eta vs tors. theta energy: -66.294
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: 8, replica: 1
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -849.278378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.278378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.035036 (E_RNA)
where:
Base-Base interactions energy: -546.600
where: short stacking energy: -256.256
Base-Backbone interact. energy: -2.534
local terms energy: -300.901744
where:
bonds (distance) C4'-P energy: -58.746
bonds (distance) P-C4' energy: -60.178
flat angles C4'-P-C4' energy: -60.292
flat angles P-C4'-P energy: -50.709
tors. eta vs tors. theta energy: -70.976
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -781.801864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.801864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.269368 (E_RNA)
where:
Base-Base interactions energy: -521.811
where: short stacking energy: -211.993
Base-Backbone interact. energy: 1.535
local terms energy: -262.992793
where:
bonds (distance) C4'-P energy: -57.311
bonds (distance) P-C4' energy: -60.159
flat angles C4'-P-C4' energy: -55.636
flat angles P-C4'-P energy: -39.902
tors. eta vs tors. theta energy: -49.984
Dist. restrs. and SS energy: 1.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -700.801295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.801295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.167962 (E_RNA)
where:
Base-Base interactions energy: -475.456
where: short stacking energy: -204.699
Base-Backbone interact. energy: 1.163
local terms energy: -228.874623
where:
bonds (distance) C4'-P energy: -47.490
bonds (distance) P-C4' energy: -50.405
flat angles C4'-P-C4' energy: -61.527
flat angles P-C4'-P energy: -21.773
tors. eta vs tors. theta energy: -47.680
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: 1, replica: 4
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -1209.936385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.936385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.185725 (E_RNA)
where:
Base-Base interactions energy: -842.306
where: short stacking energy: -361.433
Base-Backbone interact. energy: -2.187
local terms energy: -365.692483
where:
bonds (distance) C4'-P energy: -69.986
bonds (distance) P-C4' energy: -71.195
flat angles C4'-P-C4' energy: -82.169
flat angles P-C4'-P energy: -53.872
tors. eta vs tors. theta energy: -88.471
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -1193.778343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.778343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.114726 (E_RNA)
where:
Base-Base interactions energy: -807.357
where: short stacking energy: -371.831
Base-Backbone interact. energy: -0.104
local terms energy: -386.654324
where:
bonds (distance) C4'-P energy: -68.010
bonds (distance) P-C4' energy: -68.848
flat angles C4'-P-C4' energy: -86.568
flat angles P-C4'-P energy: -48.386
tors. eta vs tors. theta energy: -114.842
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -1105.817625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.817625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.440378 (E_RNA)
where:
Base-Base interactions energy: -768.593
where: short stacking energy: -347.161
Base-Backbone interact. energy: -1.121
local terms energy: -336.725956
where:
bonds (distance) C4'-P energy: -55.684
bonds (distance) P-C4' energy: -61.767
flat angles C4'-P-C4' energy: -70.100
flat angles P-C4'-P energy: -49.320
tors. eta vs tors. theta energy: -99.856
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: 4, replica: 9
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -1053.372641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.372641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.143115 (E_RNA)
where:
Base-Base interactions energy: -736.624
where: short stacking energy: -315.246
Base-Backbone interact. energy: -1.344
local terms energy: -316.174834
where:
bonds (distance) C4'-P energy: -60.580
bonds (distance) P-C4' energy: -41.812
flat angles C4'-P-C4' energy: -79.062
flat angles P-C4'-P energy: -43.953
tors. eta vs tors. theta energy: -90.769
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -1018.862548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.862548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.704358 (E_RNA)
where:
Base-Base interactions energy: -684.165
where: short stacking energy: -315.667
Base-Backbone interact. energy: 0.105
local terms energy: -335.643834
where:
bonds (distance) C4'-P energy: -54.049
bonds (distance) P-C4' energy: -66.770
flat angles C4'-P-C4' energy: -74.057
flat angles P-C4'-P energy: -55.326
tors. eta vs tors. theta energy: -85.442
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: 2
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -987.172333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.172333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.770283 (E_RNA)
where:
Base-Base interactions energy: -660.888
where: short stacking energy: -275.287
Base-Backbone interact. energy: -0.270
local terms energy: -327.612260
where:
bonds (distance) C4'-P energy: -63.743
bonds (distance) P-C4' energy: -67.712
flat angles C4'-P-C4' energy: -73.725
flat angles P-C4'-P energy: -43.858
tors. eta vs tors. theta energy: -78.574
Dist. restrs. and SS energy: 1.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -961.305504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.305504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.092561 (E_RNA)
where:
Base-Base interactions energy: -672.116
where: short stacking energy: -270.139
Base-Backbone interact. energy: -1.015
local terms energy: -288.961671
where:
bonds (distance) C4'-P energy: -59.819
bonds (distance) P-C4' energy: -57.716
flat angles C4'-P-C4' energy: -67.809
flat angles P-C4'-P energy: -35.897
tors. eta vs tors. theta energy: -67.721
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: 8, replica: 1
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -827.043219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.043219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.768382 (E_RNA)
where:
Base-Base interactions energy: -545.488
where: short stacking energy: -237.172
Base-Backbone interact. energy: -1.246
local terms energy: -282.035052
where:
bonds (distance) C4'-P energy: -62.493
bonds (distance) P-C4' energy: -56.988
flat angles C4'-P-C4' energy: -57.512
flat angles P-C4'-P energy: -37.643
tors. eta vs tors. theta energy: -67.399
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: 9, replica: 8
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -781.354855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.354855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.275684 (E_RNA)
where:
Base-Base interactions energy: -513.078
where: short stacking energy: -218.533
Base-Backbone interact. energy: 5.452
local terms energy: -274.649517
where:
bonds (distance) C4'-P energy: -63.768
bonds (distance) P-C4' energy: -61.725
flat angles C4'-P-C4' energy: -62.491
flat angles P-C4'-P energy: -40.977
tors. eta vs tors. theta energy: -45.688
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: 10, replica: 6
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -704.994950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.994950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.065818 (E_RNA)
where:
Base-Base interactions energy: -470.047
where: short stacking energy: -186.984
Base-Backbone interact. energy: -0.836
local terms energy: -235.182736
where:
bonds (distance) C4'-P energy: -56.538
bonds (distance) P-C4' energy: -51.995
flat angles C4'-P-C4' energy: -59.961
flat angles P-C4'-P energy: -26.886
tors. eta vs tors. theta energy: -39.803
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: 1, replica: 4
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -1214.296578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.296578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.435584 (E_RNA)
where:
Base-Base interactions energy: -848.172
where: short stacking energy: -365.087
Base-Backbone interact. energy: -1.416
local terms energy: -364.847341
where:
bonds (distance) C4'-P energy: -75.556
bonds (distance) P-C4' energy: -66.766
flat angles C4'-P-C4' energy: -72.619
flat angles P-C4'-P energy: -54.621
tors. eta vs tors. theta energy: -95.286
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -1218.076730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.076730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.474947 (E_RNA)
where:
Base-Base interactions energy: -827.194
where: short stacking energy: -383.624
Base-Backbone interact. energy: -0.383
local terms energy: -391.897376
where:
bonds (distance) C4'-P energy: -67.054
bonds (distance) P-C4' energy: -68.118
flat angles C4'-P-C4' energy: -84.212
flat angles P-C4'-P energy: -55.092
tors. eta vs tors. theta energy: -117.421
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: 3, replica: 10
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -1120.271952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.271952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.606183 (E_RNA)
where:
Base-Base interactions energy: -759.580
where: short stacking energy: -342.332
Base-Backbone interact. energy: -1.190
local terms energy: -359.836710
where:
bonds (distance) C4'-P energy: -73.026
bonds (distance) P-C4' energy: -75.246
flat angles C4'-P-C4' energy: -72.152
flat angles P-C4'-P energy: -42.175
tors. eta vs tors. theta energy: -97.237
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -1109.718318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.718318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.161275 (E_RNA)
where:
Base-Base interactions energy: -757.531
where: short stacking energy: -337.681
Base-Backbone interact. energy: -1.560
local terms energy: -351.069584
where:
bonds (distance) C4'-P energy: -66.970
bonds (distance) P-C4' energy: -55.017
flat angles C4'-P-C4' energy: -76.661
flat angles P-C4'-P energy: -49.271
tors. eta vs tors. theta energy: -103.150
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -1008.060596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.060596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.133584 (E_RNA)
where:
Base-Base interactions energy: -697.124
where: short stacking energy: -299.910
Base-Backbone interact. energy: 1.105
local terms energy: -313.114842
where:
bonds (distance) C4'-P energy: -54.178
bonds (distance) P-C4' energy: -59.211
flat angles C4'-P-C4' energy: -65.137
flat angles P-C4'-P energy: -51.289
tors. eta vs tors. theta energy: -83.299
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: 6, replica: 5
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -958.712333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.712333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.166765 (E_RNA)
where:
Base-Base interactions energy: -659.406
where: short stacking energy: -299.993
Base-Backbone interact. energy: 3.783
local terms energy: -303.543583
where:
bonds (distance) C4'-P energy: -60.336
bonds (distance) P-C4' energy: -48.349
flat angles C4'-P-C4' energy: -73.739
flat angles P-C4'-P energy: -43.958
tors. eta vs tors. theta energy: -77.160
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -948.905326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.905326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.750873 (E_RNA)
where:
Base-Base interactions energy: -634.922
where: short stacking energy: -267.857
Base-Backbone interact. energy: 5.402
local terms energy: -320.230843
where:
bonds (distance) C4'-P energy: -64.571
bonds (distance) P-C4' energy: -64.025
flat angles C4'-P-C4' energy: -69.336
flat angles P-C4'-P energy: -41.207
tors. eta vs tors. theta energy: -81.091
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: 8, replica: 1
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -824.973019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.973019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.751667 (E_RNA)
where:
Base-Base interactions energy: -541.040
where: short stacking energy: -255.735
Base-Backbone interact. energy: 0.377
local terms energy: -285.088789
where:
bonds (distance) C4'-P energy: -49.474
bonds (distance) P-C4' energy: -74.293
flat angles C4'-P-C4' energy: -64.437
flat angles P-C4'-P energy: -38.668
tors. eta vs tors. theta energy: -58.218
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -758.033855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.033855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.398658 (E_RNA)
where:
Base-Base interactions energy: -491.359
where: short stacking energy: -218.773
Base-Backbone interact. energy: -0.584
local terms energy: -266.456375
where:
bonds (distance) C4'-P energy: -51.184
bonds (distance) P-C4' energy: -62.901
flat angles C4'-P-C4' energy: -70.875
flat angles P-C4'-P energy: -29.869
tors. eta vs tors. theta energy: -51.628
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -762.376633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.376633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.820655 (E_RNA)
where:
Base-Base interactions energy: -494.270
where: short stacking energy: -207.131
Base-Backbone interact. energy: 0.634
local terms energy: -269.184740
where:
bonds (distance) C4'-P energy: -47.258
bonds (distance) P-C4' energy: -67.873
flat angles C4'-P-C4' energy: -63.566
flat angles P-C4'-P energy: -37.955
tors. eta vs tors. theta energy: -52.533
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: 1, replica: 4
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -1213.812466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.812466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.112575 (E_RNA)
where:
Base-Base interactions energy: -830.394
where: short stacking energy: -355.596
Base-Backbone interact. energy: -1.656
local terms energy: -382.061949
where:
bonds (distance) C4'-P energy: -69.418
bonds (distance) P-C4' energy: -73.790
flat angles C4'-P-C4' energy: -77.858
flat angles P-C4'-P energy: -55.411
tors. eta vs tors. theta energy: -105.585
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -1200.123997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.123997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.327650 (E_RNA)
where:
Base-Base interactions energy: -814.913
where: short stacking energy: -361.116
Base-Backbone interact. energy: -0.202
local terms energy: -385.212660
where:
bonds (distance) C4'-P energy: -67.871
bonds (distance) P-C4' energy: -74.395
flat angles C4'-P-C4' energy: -72.093
flat angles P-C4'-P energy: -51.769
tors. eta vs tors. theta energy: -119.084
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -1125.960839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.960839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.791607 (E_RNA)
where:
Base-Base interactions energy: -746.601
where: short stacking energy: -340.254
Base-Backbone interact. energy: -1.269
local terms energy: -378.921833
where:
bonds (distance) C4'-P energy: -64.678
bonds (distance) P-C4' energy: -78.566
flat angles C4'-P-C4' energy: -80.189
flat angles P-C4'-P energy: -56.021
tors. eta vs tors. theta energy: -99.468
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: 9
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -1076.342384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.342384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.789894 (E_RNA)
where:
Base-Base interactions energy: -739.325
where: short stacking energy: -332.855
Base-Backbone interact. energy: -1.021
local terms energy: -336.443989
where:
bonds (distance) C4'-P energy: -58.856
bonds (distance) P-C4' energy: -63.166
flat angles C4'-P-C4' energy: -79.218
flat angles P-C4'-P energy: -40.938
tors. eta vs tors. theta energy: -94.266
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: 5, replica: 2
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -988.643271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.643271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.582923 (E_RNA)
where:
Base-Base interactions energy: -672.746
where: short stacking energy: -282.253
Base-Backbone interact. energy: -1.442
local terms energy: -315.395245
where:
bonds (distance) C4'-P energy: -53.902
bonds (distance) P-C4' energy: -63.044
flat angles C4'-P-C4' energy: -74.868
flat angles P-C4'-P energy: -46.475
tors. eta vs tors. theta energy: -77.106
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: 7
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -998.469098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.469098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.390844 (E_RNA)
where:
Base-Base interactions energy: -672.582
where: short stacking energy: -282.784
Base-Backbone interact. energy: -1.776
local terms energy: -325.032492
where:
bonds (distance) C4'-P energy: -63.499
bonds (distance) P-C4' energy: -66.323
flat angles C4'-P-C4' energy: -72.565
flat angles P-C4'-P energy: -48.698
tors. eta vs tors. theta energy: -73.947
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -923.569275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.569275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.259066 (E_RNA)
where:
Base-Base interactions energy: -621.039
where: short stacking energy: -268.977
Base-Backbone interact. energy: 5.125
local terms energy: -308.344239
where:
bonds (distance) C4'-P energy: -64.975
bonds (distance) P-C4' energy: -69.170
flat angles C4'-P-C4' energy: -61.083
flat angles P-C4'-P energy: -46.609
tors. eta vs tors. theta energy: -66.507
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -832.381196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.381196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.534787 (E_RNA)
where:
Base-Base interactions energy: -579.956
where: short stacking energy: -244.478
Base-Backbone interact. energy: -0.947
local terms energy: -252.632169
where:
bonds (distance) C4'-P energy: -41.878
bonds (distance) P-C4' energy: -53.675
flat angles C4'-P-C4' energy: -63.751
flat angles P-C4'-P energy: -43.378
tors. eta vs tors. theta energy: -49.950
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: 9, replica: 8
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -783.310034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.310034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.795064 (E_RNA)
where:
Base-Base interactions energy: -526.898
where: short stacking energy: -215.664
Base-Backbone interact. energy: -0.853
local terms energy: -256.043366
where:
bonds (distance) C4'-P energy: -58.277
bonds (distance) P-C4' energy: -62.723
flat angles C4'-P-C4' energy: -46.798
flat angles P-C4'-P energy: -46.120
tors. eta vs tors. theta energy: -42.125
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -773.200071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.200071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.593416 (E_RNA)
where:
Base-Base interactions energy: -506.092
where: short stacking energy: -203.354
Base-Backbone interact. energy: -0.491
local terms energy: -267.009707
where:
bonds (distance) C4'-P energy: -64.841
bonds (distance) P-C4' energy: -60.966
flat angles C4'-P-C4' energy: -55.189
flat angles P-C4'-P energy: -38.466
tors. eta vs tors. theta energy: -47.549
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -1219.227409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.227409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.005041 (E_RNA)
where:
Base-Base interactions energy: -834.885
where: short stacking energy: -356.128
Base-Backbone interact. energy: -0.065
local terms energy: -385.055599
where:
bonds (distance) C4'-P energy: -75.902
bonds (distance) P-C4' energy: -69.789
flat angles C4'-P-C4' energy: -78.032
flat angles P-C4'-P energy: -55.149
tors. eta vs tors. theta energy: -106.184
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: 2, replica: 3
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -1186.570568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.570568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.463820 (E_RNA)
where:
Base-Base interactions energy: -816.682
where: short stacking energy: -374.738
Base-Backbone interact. energy: -0.946
local terms energy: -369.835451
where:
bonds (distance) C4'-P energy: -57.024
bonds (distance) P-C4' energy: -67.985
flat angles C4'-P-C4' energy: -73.442
flat angles P-C4'-P energy: -60.165
tors. eta vs tors. theta energy: -111.219
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -1112.542406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.542406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.061830 (E_RNA)
where:
Base-Base interactions energy: -748.931
where: short stacking energy: -346.722
Base-Backbone interact. energy: -1.213
local terms energy: -362.917776
where:
bonds (distance) C4'-P energy: -56.553
bonds (distance) P-C4' energy: -70.728
flat angles C4'-P-C4' energy: -78.690
flat angles P-C4'-P energy: -53.802
tors. eta vs tors. theta energy: -103.145
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: 4, replica: 9
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -1108.376144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.376144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.124420 (E_RNA)
where:
Base-Base interactions energy: -771.904
where: short stacking energy: -357.113
Base-Backbone interact. energy: -1.636
local terms energy: -335.584414
where:
bonds (distance) C4'-P energy: -54.713
bonds (distance) P-C4' energy: -59.149
flat angles C4'-P-C4' energy: -69.368
flat angles P-C4'-P energy: -54.058
tors. eta vs tors. theta energy: -98.296
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: 7
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -1019.420892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.420892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.876867 (E_RNA)
where:
Base-Base interactions energy: -701.207
where: short stacking energy: -306.391
Base-Backbone interact. energy: -2.904
local terms energy: -315.766357
where:
bonds (distance) C4'-P energy: -61.330
bonds (distance) P-C4' energy: -56.565
flat angles C4'-P-C4' energy: -74.930
flat angles P-C4'-P energy: -38.752
tors. eta vs tors. theta energy: -84.189
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: 6, replica: 2
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -978.656134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.656134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.208527 (E_RNA)
where:
Base-Base interactions energy: -657.353
where: short stacking energy: -286.379
Base-Backbone interact. energy: 4.970
local terms energy: -326.824990
where:
bonds (distance) C4'-P energy: -63.403
bonds (distance) P-C4' energy: -63.565
flat angles C4'-P-C4' energy: -69.889
flat angles P-C4'-P energy: -44.590
tors. eta vs tors. theta energy: -85.378
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: 5
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -918.853114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.853114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.407283 (E_RNA)
where:
Base-Base interactions energy: -614.966
where: short stacking energy: -258.686
Base-Backbone interact. energy: 0.481
local terms energy: -304.923015
where:
bonds (distance) C4'-P energy: -61.068
bonds (distance) P-C4' energy: -64.068
flat angles C4'-P-C4' energy: -67.433
flat angles P-C4'-P energy: -44.171
tors. eta vs tors. theta energy: -68.183
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -803.702843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.702843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.052305 (E_RNA)
where:
Base-Base interactions energy: -539.070
where: short stacking energy: -232.520
Base-Backbone interact. energy: -0.893
local terms energy: -266.088568
where:
bonds (distance) C4'-P energy: -50.778
bonds (distance) P-C4' energy: -59.148
flat angles C4'-P-C4' energy: -62.094
flat angles P-C4'-P energy: -43.884
tors. eta vs tors. theta energy: -50.185
Dist. restrs. and SS energy: 2.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -771.741018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.741018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.522712 (E_RNA)
where:
Base-Base interactions energy: -508.523
where: short stacking energy: -203.100
Base-Backbone interact. energy: -1.828
local terms energy: -262.170955
where:
bonds (distance) C4'-P energy: -47.807
bonds (distance) P-C4' energy: -61.830
flat angles C4'-P-C4' energy: -65.406
flat angles P-C4'-P energy: -45.236
tors. eta vs tors. theta energy: -41.893
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -735.346224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.346224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.432006 (E_RNA)
where:
Base-Base interactions energy: -488.712
where: short stacking energy: -193.604
Base-Backbone interact. energy: -0.089
local terms energy: -247.630532
where:
bonds (distance) C4'-P energy: -62.420
bonds (distance) P-C4' energy: -55.118
flat angles C4'-P-C4' energy: -62.949
flat angles P-C4'-P energy: -32.882
tors. eta vs tors. theta energy: -34.261
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -1220.590723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.590723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.765590 (E_RNA)
where:
Base-Base interactions energy: -845.945
where: short stacking energy: -356.019
Base-Backbone interact. energy: -0.946
local terms energy: -373.874044
where:
bonds (distance) C4'-P energy: -68.256
bonds (distance) P-C4' energy: -72.201
flat angles C4'-P-C4' energy: -81.942
flat angles P-C4'-P energy: -50.048
tors. eta vs tors. theta energy: -101.427
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -1181.371029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.371029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.100588 (E_RNA)
where:
Base-Base interactions energy: -796.005
where: short stacking energy: -367.785
Base-Backbone interact. energy: -0.832
local terms energy: -385.263886
where:
bonds (distance) C4'-P energy: -64.819
bonds (distance) P-C4' energy: -74.195
flat angles C4'-P-C4' energy: -80.167
flat angles P-C4'-P energy: -49.794
tors. eta vs tors. theta energy: -116.289
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: 3, replica: 10
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -1118.391163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.391163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.840974 (E_RNA)
where:
Base-Base interactions energy: -769.859
where: short stacking energy: -329.392
Base-Backbone interact. energy: 1.070
local terms energy: -350.051991
where:
bonds (distance) C4'-P energy: -68.063
bonds (distance) P-C4' energy: -67.561
flat angles C4'-P-C4' energy: -68.248
flat angles P-C4'-P energy: -48.098
tors. eta vs tors. theta energy: -98.082
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -1098.269421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.269421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.655499 (E_RNA)
where:
Base-Base interactions energy: -737.987
where: short stacking energy: -334.596
Base-Backbone interact. energy: -0.754
local terms energy: -359.914742
where:
bonds (distance) C4'-P energy: -70.832
bonds (distance) P-C4' energy: -59.375
flat angles C4'-P-C4' energy: -81.588
flat angles P-C4'-P energy: -47.871
tors. eta vs tors. theta energy: -100.249
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -1024.375143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.375143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.381891 (E_RNA)
where:
Base-Base interactions energy: -705.787
where: short stacking energy: -305.703
Base-Backbone interact. energy: 1.534
local terms energy: -321.129405
where:
bonds (distance) C4'-P energy: -52.264
bonds (distance) P-C4' energy: -71.124
flat angles C4'-P-C4' energy: -67.832
flat angles P-C4'-P energy: -45.239
tors. eta vs tors. theta energy: -84.670
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -984.572064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.572064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.488391 (E_RNA)
where:
Base-Base interactions energy: -670.645
where: short stacking energy: -274.046
Base-Backbone interact. energy: -3.072
local terms energy: -311.771098
where:
bonds (distance) C4'-P energy: -67.017
bonds (distance) P-C4' energy: -55.773
flat angles C4'-P-C4' energy: -67.587
flat angles P-C4'-P energy: -46.759
tors. eta vs tors. theta energy: -74.636
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: 5
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -896.417961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.417961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.910591 (E_RNA)
where:
Base-Base interactions energy: -606.743
where: short stacking energy: -247.388
Base-Backbone interact. energy: -0.277
local terms energy: -289.890059
where:
bonds (distance) C4'-P energy: -59.043
bonds (distance) P-C4' energy: -61.532
flat angles C4'-P-C4' energy: -69.622
flat angles P-C4'-P energy: -32.224
tors. eta vs tors. theta energy: -67.470
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: 8, replica: 1
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -827.014742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.014742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.289515 (E_RNA)
where:
Base-Base interactions energy: -582.683
where: short stacking energy: -236.541
Base-Backbone interact. energy: 2.412
local terms energy: -248.018292
where:
bonds (distance) C4'-P energy: -61.395
bonds (distance) P-C4' energy: -53.012
flat angles C4'-P-C4' energy: -51.601
flat angles P-C4'-P energy: -32.631
tors. eta vs tors. theta energy: -49.379
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: 9, replica: 8
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -761.199707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.199707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.279690 (E_RNA)
where:
Base-Base interactions energy: -508.097
where: short stacking energy: -219.179
Base-Backbone interact. energy: -1.918
local terms energy: -252.264680
where:
bonds (distance) C4'-P energy: -42.956
bonds (distance) P-C4' energy: -60.285
flat angles C4'-P-C4' energy: -67.829
flat angles P-C4'-P energy: -30.432
tors. eta vs tors. theta energy: -50.763
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: 10, replica: 6
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -793.213081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.213081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.922719 (E_RNA)
where:
Base-Base interactions energy: -529.411
where: short stacking energy: -221.221
Base-Backbone interact. energy: 4.078
local terms energy: -268.588997
where:
bonds (distance) C4'-P energy: -56.652
bonds (distance) P-C4' energy: -56.461
flat angles C4'-P-C4' energy: -61.868
flat angles P-C4'-P energy: -41.950
tors. eta vs tors. theta energy: -51.658
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -1228.728448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.728448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.761833 (E_RNA)
where:
Base-Base interactions energy: -839.756
where: short stacking energy: -358.435
Base-Backbone interact. energy: -0.593
local terms energy: -389.412379
where:
bonds (distance) C4'-P energy: -77.364
bonds (distance) P-C4' energy: -76.186
flat angles C4'-P-C4' energy: -81.197
flat angles P-C4'-P energy: -47.980
tors. eta vs tors. theta energy: -106.685
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: 2, replica: 3
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -1192.103274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.103274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.417004 (E_RNA)
where:
Base-Base interactions energy: -830.805
where: short stacking energy: -375.466
Base-Backbone interact. energy: -0.871
local terms energy: -360.740529
where:
bonds (distance) C4'-P energy: -57.328
bonds (distance) P-C4' energy: -67.483
flat angles C4'-P-C4' energy: -76.088
flat angles P-C4'-P energy: -51.730
tors. eta vs tors. theta energy: -108.112
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -1141.735054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.735054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.566991 (E_RNA)
where:
Base-Base interactions energy: -785.754
where: short stacking energy: -368.897
Base-Backbone interact. energy: -0.963
local terms energy: -355.850365
where:
bonds (distance) C4'-P energy: -64.381
bonds (distance) P-C4' energy: -62.472
flat angles C4'-P-C4' energy: -77.233
flat angles P-C4'-P energy: -42.811
tors. eta vs tors. theta energy: -108.953
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: 10
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -1087.553768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.553768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.777768 (E_RNA)
where:
Base-Base interactions energy: -747.932
where: short stacking energy: -312.104
Base-Backbone interact. energy: 0.721
local terms energy: -340.566983
where:
bonds (distance) C4'-P energy: -68.751
bonds (distance) P-C4' energy: -71.636
flat angles C4'-P-C4' energy: -71.682
flat angles P-C4'-P energy: -46.224
tors. eta vs tors. theta energy: -82.274
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -1007.635840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.635840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.281126 (E_RNA)
where:
Base-Base interactions energy: -683.808
where: short stacking energy: -292.500
Base-Backbone interact. energy: -0.882
local terms energy: -324.590785
where:
bonds (distance) C4'-P energy: -66.783
bonds (distance) P-C4' energy: -57.453
flat angles C4'-P-C4' energy: -70.856
flat angles P-C4'-P energy: -46.813
tors. eta vs tors. theta energy: -82.686
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: 6, replica: 7
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -958.249974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.249974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.323054 (E_RNA)
where:
Base-Base interactions energy: -650.747
where: short stacking energy: -290.734
Base-Backbone interact. energy: -0.354
local terms energy: -308.221509
where:
bonds (distance) C4'-P energy: -49.491
bonds (distance) P-C4' energy: -59.860
flat angles C4'-P-C4' energy: -67.831
flat angles P-C4'-P energy: -54.862
tors. eta vs tors. theta energy: -76.177
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: 7, replica: 5
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -871.722498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.722498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.524330 (E_RNA)
where:
Base-Base interactions energy: -596.151
where: short stacking energy: -233.276
Base-Backbone interact. energy: -1.696
local terms energy: -274.676784
where:
bonds (distance) C4'-P energy: -62.160
bonds (distance) P-C4' energy: -61.604
flat angles C4'-P-C4' energy: -59.707
flat angles P-C4'-P energy: -28.343
tors. eta vs tors. theta energy: -62.862
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: 8, replica: 1
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -831.316398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.316398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.228461 (E_RNA)
where:
Base-Base interactions energy: -574.194
where: short stacking energy: -239.503
Base-Backbone interact. energy: -0.842
local terms energy: -257.193086
where:
bonds (distance) C4'-P energy: -48.885
bonds (distance) P-C4' energy: -66.640
flat angles C4'-P-C4' energy: -55.979
flat angles P-C4'-P energy: -22.998
tors. eta vs tors. theta energy: -62.692
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: 9, replica: 8
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -758.741929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.741929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.404341 (E_RNA)
where:
Base-Base interactions energy: -481.493
where: short stacking energy: -212.919
Base-Backbone interact. energy: 1.826
local terms energy: -280.737960
where:
bonds (distance) C4'-P energy: -67.641
bonds (distance) P-C4' energy: -55.910
flat angles C4'-P-C4' energy: -63.585
flat angles P-C4'-P energy: -42.721
tors. eta vs tors. theta energy: -50.880
Dist. restrs. and SS energy: 1.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -779.285930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.285930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.778126 (E_RNA)
where:
Base-Base interactions energy: -512.538
where: short stacking energy: -232.135
Base-Backbone interact. energy: -0.571
local terms energy: -267.669046
where:
bonds (distance) C4'-P energy: -63.365
bonds (distance) P-C4' energy: -56.097
flat angles C4'-P-C4' energy: -51.603
flat angles P-C4'-P energy: -36.530
tors. eta vs tors. theta energy: -60.074
Dist. restrs. and SS energy: 1.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -1250.788657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.788657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.341311 (E_RNA)
where:
Base-Base interactions energy: -861.917
where: short stacking energy: -366.014
Base-Backbone interact. energy: -1.151
local terms energy: -388.274172
where:
bonds (distance) C4'-P energy: -74.867
bonds (distance) P-C4' energy: -76.924
flat angles C4'-P-C4' energy: -84.381
flat angles P-C4'-P energy: -51.251
tors. eta vs tors. theta energy: -100.853
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: 2, replica: 3
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -1199.590051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.590051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.536439 (E_RNA)
where:
Base-Base interactions energy: -817.099
where: short stacking energy: -383.492
Base-Backbone interact. energy: -0.383
local terms energy: -383.053920
where:
bonds (distance) C4'-P energy: -71.324
bonds (distance) P-C4' energy: -62.379
flat angles C4'-P-C4' energy: -81.585
flat angles P-C4'-P energy: -49.399
tors. eta vs tors. theta energy: -118.367
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: 9
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -1150.790187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.790187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.946312 (E_RNA)
where:
Base-Base interactions energy: -776.874
where: short stacking energy: -337.461
Base-Backbone interact. energy: -2.046
local terms energy: -373.025855
where:
bonds (distance) C4'-P energy: -57.011
bonds (distance) P-C4' energy: -70.002
flat angles C4'-P-C4' energy: -85.229
flat angles P-C4'-P energy: -52.921
tors. eta vs tors. theta energy: -107.863
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -1089.502593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.502593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.156104 (E_RNA)
where:
Base-Base interactions energy: -741.709
where: short stacking energy: -315.081
Base-Backbone interact. energy: -2.344
local terms energy: -346.102556
where:
bonds (distance) C4'-P energy: -59.766
bonds (distance) P-C4' energy: -69.897
flat angles C4'-P-C4' energy: -74.811
flat angles P-C4'-P energy: -52.569
tors. eta vs tors. theta energy: -89.060
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -1020.360384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.360384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.790469 (E_RNA)
where:
Base-Base interactions energy: -695.535
where: short stacking energy: -294.914
Base-Backbone interact. energy: 4.344
local terms energy: -329.600139
where:
bonds (distance) C4'-P energy: -66.802
bonds (distance) P-C4' energy: -59.892
flat angles C4'-P-C4' energy: -71.764
flat angles P-C4'-P energy: -44.433
tors. eta vs tors. theta energy: -86.709
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -942.748642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.748642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.237859 (E_RNA)
where:
Base-Base interactions energy: -650.377
where: short stacking energy: -287.278
Base-Backbone interact. energy: -0.150
local terms energy: -293.710777
where:
bonds (distance) C4'-P energy: -53.281
bonds (distance) P-C4' energy: -59.742
flat angles C4'-P-C4' energy: -63.314
flat angles P-C4'-P energy: -40.770
tors. eta vs tors. theta energy: -76.604
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: 5
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -896.280989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.280989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.136140 (E_RNA)
where:
Base-Base interactions energy: -610.361
where: short stacking energy: -258.256
Base-Backbone interact. energy: -0.758
local terms energy: -286.017023
where:
bonds (distance) C4'-P energy: -68.621
bonds (distance) P-C4' energy: -60.864
flat angles C4'-P-C4' energy: -62.512
flat angles P-C4'-P energy: -37.263
tors. eta vs tors. theta energy: -56.756
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: 8, replica: 8
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -806.944578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.944578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.250399 (E_RNA)
where:
Base-Base interactions energy: -553.618
where: short stacking energy: -219.286
Base-Backbone interact. energy: 0.987
local terms energy: -257.619232
where:
bonds (distance) C4'-P energy: -58.909
bonds (distance) P-C4' energy: -56.563
flat angles C4'-P-C4' energy: -56.910
flat angles P-C4'-P energy: -36.811
tors. eta vs tors. theta energy: -48.427
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: 9, replica: 1
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -786.466771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.466771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.645431 (E_RNA)
where:
Base-Base interactions energy: -527.055
where: short stacking energy: -217.620
Base-Backbone interact. energy: -1.424
local terms energy: -259.166611
where:
bonds (distance) C4'-P energy: -70.749
bonds (distance) P-C4' energy: -59.525
flat angles C4'-P-C4' energy: -52.304
flat angles P-C4'-P energy: -32.310
tors. eta vs tors. theta energy: -44.278
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: 10, replica: 6
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -691.630847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.630847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.093824 (E_RNA)
where:
Base-Base interactions energy: -458.372
where: short stacking energy: -199.763
Base-Backbone interact. energy: 1.728
local terms energy: -236.450107
where:
bonds (distance) C4'-P energy: -56.656
bonds (distance) P-C4' energy: -52.347
flat angles C4'-P-C4' energy: -55.707
flat angles P-C4'-P energy: -36.187
tors. eta vs tors. theta energy: -35.553
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -1215.173088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.173088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.404468 (E_RNA)
where:
Base-Base interactions energy: -815.713
where: short stacking energy: -383.884
Base-Backbone interact. energy: -0.566
local terms energy: -399.124760
where:
bonds (distance) C4'-P energy: -78.749
bonds (distance) P-C4' energy: -68.423
flat angles C4'-P-C4' energy: -82.503
flat angles P-C4'-P energy: -51.034
tors. eta vs tors. theta energy: -118.415
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -1198.776888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.776888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.231213 (E_RNA)
where:
Base-Base interactions energy: -829.875
where: short stacking energy: -342.932
Base-Backbone interact. energy: -0.627
local terms energy: -368.729247
where:
bonds (distance) C4'-P energy: -72.058
bonds (distance) P-C4' energy: -74.732
flat angles C4'-P-C4' energy: -76.824
flat angles P-C4'-P energy: -49.593
tors. eta vs tors. theta energy: -95.523
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -1136.597116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.597116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.462877 (E_RNA)
where:
Base-Base interactions energy: -773.146
where: short stacking energy: -329.709
Base-Backbone interact. energy: -1.822
local terms energy: -362.495277
where:
bonds (distance) C4'-P energy: -66.915
bonds (distance) P-C4' energy: -71.149
flat angles C4'-P-C4' energy: -77.675
flat angles P-C4'-P energy: -55.150
tors. eta vs tors. theta energy: -91.606
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: 10
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -1084.631211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.631211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.881905 (E_RNA)
where:
Base-Base interactions energy: -759.955
where: short stacking energy: -335.373
Base-Backbone interact. energy: -0.846
local terms energy: -324.080269
where:
bonds (distance) C4'-P energy: -53.504
bonds (distance) P-C4' energy: -59.307
flat angles C4'-P-C4' energy: -72.293
flat angles P-C4'-P energy: -40.992
tors. eta vs tors. theta energy: -97.985
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -1060.018317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.018317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.597280 (E_RNA)
where:
Base-Base interactions energy: -721.255
where: short stacking energy: -316.408
Base-Backbone interact. energy: -0.361
local terms energy: -338.981598
where:
bonds (distance) C4'-P energy: -61.319
bonds (distance) P-C4' energy: -60.576
flat angles C4'-P-C4' energy: -72.962
flat angles P-C4'-P energy: -52.867
tors. eta vs tors. theta energy: -91.258
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -927.172010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.172010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.120077 (E_RNA)
where:
Base-Base interactions energy: -627.004
where: short stacking energy: -266.160
Base-Backbone interact. energy: 0.635
local terms energy: -301.751211
where:
bonds (distance) C4'-P energy: -50.898
bonds (distance) P-C4' energy: -62.239
flat angles C4'-P-C4' energy: -68.800
flat angles P-C4'-P energy: -42.283
tors. eta vs tors. theta energy: -77.532
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: 7, replica: 5
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -882.624563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.624563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.899260 (E_RNA)
where:
Base-Base interactions energy: -610.001
where: short stacking energy: -258.466
Base-Backbone interact. energy: 4.534
local terms energy: -277.432344
where:
bonds (distance) C4'-P energy: -53.916
bonds (distance) P-C4' energy: -58.889
flat angles C4'-P-C4' energy: -65.741
flat angles P-C4'-P energy: -45.809
tors. eta vs tors. theta energy: -53.077
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -825.190401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.190401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.720948 (E_RNA)
where:
Base-Base interactions energy: -552.157
where: short stacking energy: -240.545
Base-Backbone interact. energy: 0.434
local terms energy: -273.997447
where:
bonds (distance) C4'-P energy: -44.115
bonds (distance) P-C4' energy: -62.963
flat angles C4'-P-C4' energy: -66.938
flat angles P-C4'-P energy: -41.048
tors. eta vs tors. theta energy: -58.934
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: 9, replica: 1
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -807.898491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.898491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.051581 (E_RNA)
where:
Base-Base interactions energy: -551.788
where: short stacking energy: -207.890
Base-Backbone interact. energy: -0.837
local terms energy: -255.426507
where:
bonds (distance) C4'-P energy: -57.223
bonds (distance) P-C4' energy: -53.810
flat angles C4'-P-C4' energy: -56.542
flat angles P-C4'-P energy: -40.839
tors. eta vs tors. theta energy: -47.012
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -734.437768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.437768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.838995 (E_RNA)
where:
Base-Base interactions energy: -496.772
where: short stacking energy: -203.675
Base-Backbone interact. energy: 0.453
local terms energy: -239.520243
where:
bonds (distance) C4'-P energy: -45.319
bonds (distance) P-C4' energy: -61.697
flat angles C4'-P-C4' energy: -61.461
flat angles P-C4'-P energy: -27.392
tors. eta vs tors. theta energy: -43.651
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: 1, replica: 3
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -1206.855217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.855217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.041673 (E_RNA)
where:
Base-Base interactions energy: -837.727
where: short stacking energy: -377.065
Base-Backbone interact. energy: -1.193
local terms energy: -368.121871
where:
bonds (distance) C4'-P energy: -67.489
bonds (distance) P-C4' energy: -60.482
flat angles C4'-P-C4' energy: -79.703
flat angles P-C4'-P energy: -47.736
tors. eta vs tors. theta energy: -112.713
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -1186.098788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.098788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.018133 (E_RNA)
where:
Base-Base interactions energy: -817.360
where: short stacking energy: -345.865
Base-Backbone interact. energy: -1.572
local terms energy: -368.085978
where:
bonds (distance) C4'-P energy: -65.147
bonds (distance) P-C4' energy: -68.645
flat angles C4'-P-C4' energy: -84.162
flat angles P-C4'-P energy: -50.992
tors. eta vs tors. theta energy: -99.139
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: 3, replica: 9
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -1141.849710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.849710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.495177 (E_RNA)
where:
Base-Base interactions energy: -765.427
where: short stacking energy: -347.403
Base-Backbone interact. energy: -0.903
local terms energy: -376.165614
where:
bonds (distance) C4'-P energy: -71.783
bonds (distance) P-C4' energy: -65.834
flat angles C4'-P-C4' energy: -79.831
flat angles P-C4'-P energy: -56.680
tors. eta vs tors. theta energy: -102.037
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: 2
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -1090.184027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.184027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.531853 (E_RNA)
where:
Base-Base interactions energy: -740.368
where: short stacking energy: -322.407
Base-Backbone interact. energy: -0.010
local terms energy: -350.154468
where:
bonds (distance) C4'-P energy: -61.807
bonds (distance) P-C4' energy: -58.503
flat angles C4'-P-C4' energy: -82.259
flat angles P-C4'-P energy: -54.317
tors. eta vs tors. theta energy: -93.269
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -1051.952156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.952156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.416551 (E_RNA)
where:
Base-Base interactions energy: -718.813
where: short stacking energy: -311.701
Base-Backbone interact. energy: -0.363
local terms energy: -333.239949
where:
bonds (distance) C4'-P energy: -58.626
bonds (distance) P-C4' energy: -62.668
flat angles C4'-P-C4' energy: -70.031
flat angles P-C4'-P energy: -46.816
tors. eta vs tors. theta energy: -95.099
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -949.638041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.638041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.661334 (E_RNA)
where:
Base-Base interactions energy: -640.286
where: short stacking energy: -268.857
Base-Backbone interact. energy: 2.905
local terms energy: -313.279583
where:
bonds (distance) C4'-P energy: -70.753
bonds (distance) P-C4' energy: -69.907
flat angles C4'-P-C4' energy: -66.563
flat angles P-C4'-P energy: -42.891
tors. eta vs tors. theta energy: -63.166
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: 5
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -878.428131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.428131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.765118 (E_RNA)
where:
Base-Base interactions energy: -590.639
where: short stacking energy: -237.560
Base-Backbone interact. energy: -1.814
local terms energy: -287.312212
where:
bonds (distance) C4'-P energy: -57.060
bonds (distance) P-C4' energy: -62.936
flat angles C4'-P-C4' energy: -64.035
flat angles P-C4'-P energy: -40.003
tors. eta vs tors. theta energy: -63.279
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: 8, replica: 1
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -818.913260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.913260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.109212 (E_RNA)
where:
Base-Base interactions energy: -540.303
where: short stacking energy: -232.351
Base-Backbone interact. energy: 0.006
local terms energy: -278.812145
where:
bonds (distance) C4'-P energy: -56.848
bonds (distance) P-C4' energy: -61.273
flat angles C4'-P-C4' energy: -58.053
flat angles P-C4'-P energy: -43.765
tors. eta vs tors. theta energy: -58.873
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -814.688697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.688697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.705014 (E_RNA)
where:
Base-Base interactions energy: -538.333
where: short stacking energy: -230.006
Base-Backbone interact. energy: -0.364
local terms energy: -280.008433
where:
bonds (distance) C4'-P energy: -63.282
bonds (distance) P-C4' energy: -48.633
flat angles C4'-P-C4' energy: -70.732
flat angles P-C4'-P energy: -41.460
tors. eta vs tors. theta energy: -55.902
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: 10, replica: 6
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -751.248648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.248648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.041303 (E_RNA)
where:
Base-Base interactions energy: -508.796
where: short stacking energy: -205.120
Base-Backbone interact. energy: -1.631
local terms energy: -241.614287
where:
bonds (distance) C4'-P energy: -55.610
bonds (distance) P-C4' energy: -57.509
flat angles C4'-P-C4' energy: -58.125
flat angles P-C4'-P energy: -28.847
tors. eta vs tors. theta energy: -41.524
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -1226.794258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.794258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.843272 (E_RNA)
where:
Base-Base interactions energy: -839.643
where: short stacking energy: -392.719
Base-Backbone interact. energy: -0.168
local terms energy: -388.031851
where:
bonds (distance) C4'-P energy: -70.245
bonds (distance) P-C4' energy: -69.357
flat angles C4'-P-C4' energy: -81.416
flat angles P-C4'-P energy: -51.317
tors. eta vs tors. theta energy: -115.697
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: 4
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -1187.030364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.030364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.491815 (E_RNA)
where:
Base-Base interactions energy: -828.897
where: short stacking energy: -353.574
Base-Backbone interact. energy: -0.201
local terms energy: -358.393221
where:
bonds (distance) C4'-P energy: -68.428
bonds (distance) P-C4' energy: -69.499
flat angles C4'-P-C4' energy: -75.222
flat angles P-C4'-P energy: -57.097
tors. eta vs tors. theta energy: -88.147
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -1150.888156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.888156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.446255 (E_RNA)
where:
Base-Base interactions energy: -780.271
where: short stacking energy: -352.702
Base-Backbone interact. energy: -1.484
local terms energy: -369.690405
where:
bonds (distance) C4'-P energy: -58.578
bonds (distance) P-C4' energy: -69.785
flat angles C4'-P-C4' energy: -78.944
flat angles P-C4'-P energy: -54.507
tors. eta vs tors. theta energy: -107.875
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: 4, replica: 2
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -1063.916163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.916163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.067435 (E_RNA)
where:
Base-Base interactions energy: -733.962
where: short stacking energy: -329.554
Base-Backbone interact. energy: -0.782
local terms energy: -330.323820
where:
bonds (distance) C4'-P energy: -61.319
bonds (distance) P-C4' energy: -54.311
flat angles C4'-P-C4' energy: -72.838
flat angles P-C4'-P energy: -51.004
tors. eta vs tors. theta energy: -90.852
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: 5, replica: 10
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -1077.403540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.403540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.923106 (E_RNA)
where:
Base-Base interactions energy: -746.679
where: short stacking energy: -310.696
Base-Backbone interact. energy: -0.925
local terms energy: -330.318493
where:
bonds (distance) C4'-P energy: -53.426
bonds (distance) P-C4' energy: -71.782
flat angles C4'-P-C4' energy: -72.269
flat angles P-C4'-P energy: -44.798
tors. eta vs tors. theta energy: -88.043
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: 7
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -937.529359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.529359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.041364 (E_RNA)
where:
Base-Base interactions energy: -632.959
where: short stacking energy: -268.858
Base-Backbone interact. energy: -1.437
local terms energy: -303.645782
where:
bonds (distance) C4'-P energy: -65.653
bonds (distance) P-C4' energy: -67.540
flat angles C4'-P-C4' energy: -64.681
flat angles P-C4'-P energy: -38.493
tors. eta vs tors. theta energy: -67.279
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: 7, replica: 5
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -871.305617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.305617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.713472 (E_RNA)
where:
Base-Base interactions energy: -594.716
where: short stacking energy: -247.232
Base-Backbone interact. energy: -3.196
local terms energy: -273.800859
where:
bonds (distance) C4'-P energy: -60.970
bonds (distance) P-C4' energy: -45.269
flat angles C4'-P-C4' energy: -55.981
flat angles P-C4'-P energy: -44.310
tors. eta vs tors. theta energy: -67.271
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: 8, replica: 1
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -836.645875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.645875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.800585 (E_RNA)
where:
Base-Base interactions energy: -580.824
where: short stacking energy: -248.663
Base-Backbone interact. energy: 2.190
local terms energy: -258.166210
where:
bonds (distance) C4'-P energy: -54.768
bonds (distance) P-C4' energy: -58.317
flat angles C4'-P-C4' energy: -46.372
flat angles P-C4'-P energy: -39.157
tors. eta vs tors. theta energy: -59.552
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -779.808283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.808283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.383847 (E_RNA)
where:
Base-Base interactions energy: -519.569
where: short stacking energy: -236.563
Base-Backbone interact. energy: -0.251
local terms energy: -260.563751
where:
bonds (distance) C4'-P energy: -55.676
bonds (distance) P-C4' energy: -50.932
flat angles C4'-P-C4' energy: -58.569
flat angles P-C4'-P energy: -47.078
tors. eta vs tors. theta energy: -48.310
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -749.310286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.310286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.433871 (E_RNA)
where:
Base-Base interactions energy: -500.062
where: short stacking energy: -207.826
Base-Backbone interact. energy: -1.051
local terms energy: -249.320204
where:
bonds (distance) C4'-P energy: -53.772
bonds (distance) P-C4' energy: -49.155
flat angles C4'-P-C4' energy: -64.102
flat angles P-C4'-P energy: -33.392
tors. eta vs tors. theta energy: -48.899
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -1223.684557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.684557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.162768 (E_RNA)
where:
Base-Base interactions energy: -819.083
where: short stacking energy: -369.316
Base-Backbone interact. energy: -0.489
local terms energy: -404.590683
where:
bonds (distance) C4'-P energy: -84.556
bonds (distance) P-C4' energy: -69.027
flat angles C4'-P-C4' energy: -86.340
flat angles P-C4'-P energy: -58.791
tors. eta vs tors. theta energy: -105.876
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: 4
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -1190.159204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.159204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.838154 (E_RNA)
where:
Base-Base interactions energy: -822.693
where: short stacking energy: -348.976
Base-Backbone interact. energy: -2.935
local terms energy: -365.209989
where:
bonds (distance) C4'-P energy: -71.018
bonds (distance) P-C4' energy: -70.507
flat angles C4'-P-C4' energy: -81.777
flat angles P-C4'-P energy: -45.132
tors. eta vs tors. theta energy: -96.777
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: 3, replica: 9
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -1150.279671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.279671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.304078 (E_RNA)
where:
Base-Base interactions energy: -772.183
where: short stacking energy: -359.195
Base-Backbone interact. energy: -2.110
local terms energy: -377.011549
where:
bonds (distance) C4'-P energy: -75.777
bonds (distance) P-C4' energy: -55.617
flat angles C4'-P-C4' energy: -78.274
flat angles P-C4'-P energy: -56.178
tors. eta vs tors. theta energy: -111.165
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: 4, replica: 2
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -1101.563343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.563343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.369723 (E_RNA)
where:
Base-Base interactions energy: -762.079
where: short stacking energy: -344.137
Base-Backbone interact. energy: -1.565
local terms energy: -338.725376
where:
bonds (distance) C4'-P energy: -62.340
bonds (distance) P-C4' energy: -60.388
flat angles C4'-P-C4' energy: -81.880
flat angles P-C4'-P energy: -38.680
tors. eta vs tors. theta energy: -95.438
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -1039.398105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.398105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.660677 (E_RNA)
where:
Base-Base interactions energy: -718.565
where: short stacking energy: -303.569
Base-Backbone interact. energy: -1.536
local terms energy: -321.559632
where:
bonds (distance) C4'-P energy: -68.364
bonds (distance) P-C4' energy: -51.536
flat angles C4'-P-C4' energy: -67.048
flat angles P-C4'-P energy: -50.229
tors. eta vs tors. theta energy: -84.382
Dist. restrs. and SS energy: 2.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -900.715517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.715517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.402719 (E_RNA)
where:
Base-Base interactions energy: -603.694
where: short stacking energy: -262.748
Base-Backbone interact. energy: -0.508
local terms energy: -297.199752
where:
bonds (distance) C4'-P energy: -50.885
bonds (distance) P-C4' energy: -52.661
flat angles C4'-P-C4' energy: -76.597
flat angles P-C4'-P energy: -43.907
tors. eta vs tors. theta energy: -73.150
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: 7, replica: 7
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -912.519759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.519759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.413156 (E_RNA)
where:
Base-Base interactions energy: -616.310
where: short stacking energy: -267.072
Base-Backbone interact. energy: -1.345
local terms energy: -295.757389
where:
bonds (distance) C4'-P energy: -50.392
bonds (distance) P-C4' energy: -53.562
flat angles C4'-P-C4' energy: -70.840
flat angles P-C4'-P energy: -51.227
tors. eta vs tors. theta energy: -69.736
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -818.618041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.618041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.308538 (E_RNA)
where:
Base-Base interactions energy: -548.337
where: short stacking energy: -253.830
Base-Backbone interact. energy: -0.218
local terms energy: -270.753797
where:
bonds (distance) C4'-P energy: -52.020
bonds (distance) P-C4' energy: -56.111
flat angles C4'-P-C4' energy: -60.164
flat angles P-C4'-P energy: -34.900
tors. eta vs tors. theta energy: -67.558
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: 9, replica: 6
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -781.317017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.317017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.882815 (E_RNA)
where:
Base-Base interactions energy: -560.290
where: short stacking energy: -225.264
Base-Backbone interact. energy: 0.471
local terms energy: -222.064366
where:
bonds (distance) C4'-P energy: -43.029
bonds (distance) P-C4' energy: -54.895
flat angles C4'-P-C4' energy: -41.814
flat angles P-C4'-P energy: -27.074
tors. eta vs tors. theta energy: -55.253
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: 10, replica: 8
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -701.502094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.502094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.317318 (E_RNA)
where:
Base-Base interactions energy: -446.231
where: short stacking energy: -179.667
Base-Backbone interact. energy: -1.679
local terms energy: -257.407886
where:
bonds (distance) C4'-P energy: -63.199
bonds (distance) P-C4' energy: -64.222
flat angles C4'-P-C4' energy: -61.428
flat angles P-C4'-P energy: -33.233
tors. eta vs tors. theta energy: -35.327
Dist. restrs. and SS energy: 3.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -1231.199908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.199908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.729159 (E_RNA)
where:
Base-Base interactions energy: -861.744
where: short stacking energy: -356.099
Base-Backbone interact. energy: -3.734
local terms energy: -366.251573
where:
bonds (distance) C4'-P energy: -65.498
bonds (distance) P-C4' energy: -69.385
flat angles C4'-P-C4' energy: -85.171
flat angles P-C4'-P energy: -43.584
tors. eta vs tors. theta energy: -102.613
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -1215.868341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.868341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.245594 (E_RNA)
where:
Base-Base interactions energy: -829.326
where: short stacking energy: -365.586
Base-Backbone interact. energy: -0.288
local terms energy: -386.631969
where:
bonds (distance) C4'-P energy: -77.424
bonds (distance) P-C4' energy: -56.871
flat angles C4'-P-C4' energy: -83.657
flat angles P-C4'-P energy: -49.518
tors. eta vs tors. theta energy: -119.163
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -1095.484790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.484790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.858817 (E_RNA)
where:
Base-Base interactions energy: -736.645
where: short stacking energy: -334.731
Base-Backbone interact. energy: -0.628
local terms energy: -358.585972
where:
bonds (distance) C4'-P energy: -66.418
bonds (distance) P-C4' energy: -71.226
flat angles C4'-P-C4' energy: -78.003
flat angles P-C4'-P energy: -46.167
tors. eta vs tors. theta energy: -96.771
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -1100.882049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.882049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.979159 (E_RNA)
where:
Base-Base interactions energy: -744.730
where: short stacking energy: -330.919
Base-Backbone interact. energy: 0.780
local terms energy: -358.029823
where:
bonds (distance) C4'-P energy: -60.441
bonds (distance) P-C4' energy: -62.067
flat angles C4'-P-C4' energy: -82.929
flat angles P-C4'-P energy: -50.252
tors. eta vs tors. theta energy: -102.341
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: 5, replica: 10
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -1042.650191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.650191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.072687 (E_RNA)
where:
Base-Base interactions energy: -717.637
where: short stacking energy: -306.336
Base-Backbone interact. energy: -1.022
local terms energy: -324.413697
where:
bonds (distance) C4'-P energy: -62.209
bonds (distance) P-C4' energy: -58.819
flat angles C4'-P-C4' energy: -76.417
flat angles P-C4'-P energy: -46.330
tors. eta vs tors. theta energy: -80.639
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -916.194193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.194193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.833136 (E_RNA)
where:
Base-Base interactions energy: -612.254
where: short stacking energy: -260.318
Base-Backbone interact. energy: -1.655
local terms energy: -302.923445
where:
bonds (distance) C4'-P energy: -55.294
bonds (distance) P-C4' energy: -66.440
flat angles C4'-P-C4' energy: -61.501
flat angles P-C4'-P energy: -46.830
tors. eta vs tors. theta energy: -72.858
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -892.939112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.939112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.720873 (E_RNA)
where:
Base-Base interactions energy: -615.150
where: short stacking energy: -246.420
Base-Backbone interact. energy: 0.216
local terms energy: -278.786883
where:
bonds (distance) C4'-P energy: -65.525
bonds (distance) P-C4' energy: -55.194
flat angles C4'-P-C4' energy: -62.534
flat angles P-C4'-P energy: -41.501
tors. eta vs tors. theta energy: -54.033
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -825.551559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.551559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.991331 (E_RNA)
where:
Base-Base interactions energy: -542.244
where: short stacking energy: -234.808
Base-Backbone interact. energy: -0.785
local terms energy: -283.961973
where:
bonds (distance) C4'-P energy: -55.251
bonds (distance) P-C4' energy: -68.707
flat angles C4'-P-C4' energy: -56.929
flat angles P-C4'-P energy: -41.814
tors. eta vs tors. theta energy: -61.261
Dist. restrs. and SS energy: 1.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -764.714162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.714162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.759125 (E_RNA)
where:
Base-Base interactions energy: -525.331
where: short stacking energy: -221.026
Base-Backbone interact. energy: -2.479
local terms energy: -237.949255
where:
bonds (distance) C4'-P energy: -62.505
bonds (distance) P-C4' energy: -45.725
flat angles C4'-P-C4' energy: -50.792
flat angles P-C4'-P energy: -30.221
tors. eta vs tors. theta energy: -48.706
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: 10, replica: 8
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -707.746543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.746543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.967103 (E_RNA)
where:
Base-Base interactions energy: -460.951
where: short stacking energy: -182.220
Base-Backbone interact. energy: -0.801
local terms energy: -247.215541
where:
bonds (distance) C4'-P energy: -55.023
bonds (distance) P-C4' energy: -50.707
flat angles C4'-P-C4' energy: -62.254
flat angles P-C4'-P energy: -48.162
tors. eta vs tors. theta energy: -31.068
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -1219.429426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.429426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.655150 (E_RNA)
where:
Base-Base interactions energy: -845.567
where: short stacking energy: -347.124
Base-Backbone interact. energy: -1.354
local terms energy: -373.734589
where:
bonds (distance) C4'-P energy: -65.301
bonds (distance) P-C4' energy: -71.065
flat angles C4'-P-C4' energy: -87.698
flat angles P-C4'-P energy: -52.746
tors. eta vs tors. theta energy: -96.924
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -1216.981086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.981086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.939970 (E_RNA)
where:
Base-Base interactions energy: -831.629
where: short stacking energy: -379.006
Base-Backbone interact. energy: -0.485
local terms energy: -385.826109
where:
bonds (distance) C4'-P energy: -61.503
bonds (distance) P-C4' energy: -71.910
flat angles C4'-P-C4' energy: -86.197
flat angles P-C4'-P energy: -52.889
tors. eta vs tors. theta energy: -113.328
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: 2
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -1141.893977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.893977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.484663 (E_RNA)
where:
Base-Base interactions energy: -759.247
where: short stacking energy: -333.825
Base-Backbone interact. energy: 0.416
local terms energy: -383.653379
where:
bonds (distance) C4'-P energy: -72.534
bonds (distance) P-C4' energy: -77.316
flat angles C4'-P-C4' energy: -73.798
flat angles P-C4'-P energy: -57.816
tors. eta vs tors. theta energy: -102.189
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -1117.255896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.255896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.311050 (E_RNA)
where:
Base-Base interactions energy: -771.515
where: short stacking energy: -363.777
Base-Backbone interact. energy: -0.152
local terms energy: -346.643607
where:
bonds (distance) C4'-P energy: -50.265
bonds (distance) P-C4' energy: -63.072
flat angles C4'-P-C4' energy: -70.159
flat angles P-C4'-P energy: -49.861
tors. eta vs tors. theta energy: -113.287
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: 10
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -1064.143276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.143276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.788710 (E_RNA)
where:
Base-Base interactions energy: -731.826
where: short stacking energy: -313.693
Base-Backbone interact. energy: 0.457
local terms energy: -334.419293
where:
bonds (distance) C4'-P energy: -63.682
bonds (distance) P-C4' energy: -59.141
flat angles C4'-P-C4' energy: -75.164
flat angles P-C4'-P energy: -50.420
tors. eta vs tors. theta energy: -86.013
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: 6, replica: 7
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -905.025587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.025587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.258771 (E_RNA)
where:
Base-Base interactions energy: -613.432
where: short stacking energy: -255.885
Base-Backbone interact. energy: -1.420
local terms energy: -290.407210
where:
bonds (distance) C4'-P energy: -65.930
bonds (distance) P-C4' energy: -51.921
flat angles C4'-P-C4' energy: -63.918
flat angles P-C4'-P energy: -35.900
tors. eta vs tors. theta energy: -72.738
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -860.572452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.572452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.423702 (E_RNA)
where:
Base-Base interactions energy: -584.356
where: short stacking energy: -245.920
Base-Backbone interact. energy: -0.414
local terms energy: -276.654350
where:
bonds (distance) C4'-P energy: -57.988
bonds (distance) P-C4' energy: -52.123
flat angles C4'-P-C4' energy: -57.388
flat angles P-C4'-P energy: -47.079
tors. eta vs tors. theta energy: -62.076
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -810.527859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.527859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.082578 (E_RNA)
where:
Base-Base interactions energy: -544.609
where: short stacking energy: -236.065
Base-Backbone interact. energy: -1.309
local terms energy: -265.165403
where:
bonds (distance) C4'-P energy: -54.765
bonds (distance) P-C4' energy: -59.592
flat angles C4'-P-C4' energy: -67.629
flat angles P-C4'-P energy: -38.253
tors. eta vs tors. theta energy: -44.926
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -748.788856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.788856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.904934 (E_RNA)
where:
Base-Base interactions energy: -478.888
where: short stacking energy: -205.075
Base-Backbone interact. energy: -0.384
local terms energy: -270.633040
where:
bonds (distance) C4'-P energy: -52.549
bonds (distance) P-C4' energy: -61.167
flat angles C4'-P-C4' energy: -66.962
flat angles P-C4'-P energy: -46.737
tors. eta vs tors. theta energy: -43.218
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: 10, replica: 8
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -732.342357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.342357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.392467 (E_RNA)
where:
Base-Base interactions energy: -491.401
where: short stacking energy: -208.825
Base-Backbone interact. energy: 0.274
local terms energy: -241.265172
where:
bonds (distance) C4'-P energy: -51.269
bonds (distance) P-C4' energy: -50.331
flat angles C4'-P-C4' energy: -68.462
flat angles P-C4'-P energy: -33.636
tors. eta vs tors. theta energy: -37.566
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -1222.379860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.379860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.826086 (E_RNA)
where:
Base-Base interactions energy: -828.816
where: short stacking energy: -386.219
Base-Backbone interact. energy: -0.572
local terms energy: -393.437581
where:
bonds (distance) C4'-P energy: -66.613
bonds (distance) P-C4' energy: -74.905
flat angles C4'-P-C4' energy: -85.478
flat angles P-C4'-P energy: -57.917
tors. eta vs tors. theta energy: -108.525
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: 2, replica: 4
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -1224.891340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.891340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.601821 (E_RNA)
where:
Base-Base interactions energy: -852.152
where: short stacking energy: -355.209
Base-Backbone interact. energy: 0.152
local terms energy: -373.602080
where:
bonds (distance) C4'-P energy: -77.396
bonds (distance) P-C4' energy: -72.085
flat angles C4'-P-C4' energy: -77.071
flat angles P-C4'-P energy: -48.883
tors. eta vs tors. theta energy: -98.167
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: 3, replica: 2
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -1141.999671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.999671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.659774 (E_RNA)
where:
Base-Base interactions energy: -785.722
where: short stacking energy: -350.900
Base-Backbone interact. energy: -1.511
local terms energy: -355.427111
where:
bonds (distance) C4'-P energy: -60.287
bonds (distance) P-C4' energy: -68.764
flat angles C4'-P-C4' energy: -74.131
flat angles P-C4'-P energy: -43.951
tors. eta vs tors. theta energy: -108.294
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: 4, replica: 9
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -1128.203568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.203568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.740095 (E_RNA)
where:
Base-Base interactions energy: -774.665
where: short stacking energy: -367.521
Base-Backbone interact. energy: -1.679
local terms energy: -352.395835
where:
bonds (distance) C4'-P energy: -66.388
bonds (distance) P-C4' energy: -53.856
flat angles C4'-P-C4' energy: -78.522
flat angles P-C4'-P energy: -41.609
tors. eta vs tors. theta energy: -112.020
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: 5, replica: 10
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -1045.279210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.279210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.941829 (E_RNA)
where:
Base-Base interactions energy: -717.753
where: short stacking energy: -314.494
Base-Backbone interact. energy: -0.506
local terms energy: -327.682576
where:
bonds (distance) C4'-P energy: -66.394
bonds (distance) P-C4' energy: -57.996
flat angles C4'-P-C4' energy: -71.074
flat angles P-C4'-P energy: -43.060
tors. eta vs tors. theta energy: -89.158
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -916.421606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.421606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.621856 (E_RNA)
where:
Base-Base interactions energy: -603.640
where: short stacking energy: -247.284
Base-Backbone interact. energy: -2.236
local terms energy: -310.745434
where:
bonds (distance) C4'-P energy: -64.624
bonds (distance) P-C4' energy: -55.455
flat angles C4'-P-C4' energy: -77.137
flat angles P-C4'-P energy: -43.870
tors. eta vs tors. theta energy: -69.658
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -823.432957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.432957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.705450 (E_RNA)
where:
Base-Base interactions energy: -543.978
where: short stacking energy: -215.046
Base-Backbone interact. energy: 1.547
local terms energy: -281.274615
where:
bonds (distance) C4'-P energy: -50.869
bonds (distance) P-C4' energy: -68.702
flat angles C4'-P-C4' energy: -66.740
flat angles P-C4'-P energy: -46.046
tors. eta vs tors. theta energy: -48.917
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -817.948243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.948243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.026123 (E_RNA)
where:
Base-Base interactions energy: -553.240
where: short stacking energy: -225.007
Base-Backbone interact. energy: 0.281
local terms energy: -266.067274
where:
bonds (distance) C4'-P energy: -57.455
bonds (distance) P-C4' energy: -61.648
flat angles C4'-P-C4' energy: -63.852
flat angles P-C4'-P energy: -43.521
tors. eta vs tors. theta energy: -39.592
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: 9, replica: 6
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -734.729832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.729832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.576530 (E_RNA)
where:
Base-Base interactions energy: -485.250
where: short stacking energy: -200.955
Base-Backbone interact. energy: -0.364
local terms energy: -251.962632
where:
bonds (distance) C4'-P energy: -67.194
bonds (distance) P-C4' energy: -54.635
flat angles C4'-P-C4' energy: -56.507
flat angles P-C4'-P energy: -31.092
tors. eta vs tors. theta energy: -42.536
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: 10, replica: 8
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -696.752594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.752594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.516251 (E_RNA)
where:
Base-Base interactions energy: -461.456
where: short stacking energy: -185.702
Base-Backbone interact. energy: 0.716
local terms energy: -237.776385
where:
bonds (distance) C4'-P energy: -59.021
bonds (distance) P-C4' energy: -54.296
flat angles C4'-P-C4' energy: -63.681
flat angles P-C4'-P energy: -22.756
tors. eta vs tors. theta energy: -38.022
Dist. restrs. and SS energy: 1.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -1210.085432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.085432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.695648 (E_RNA)
where:
Base-Base interactions energy: -822.489
where: short stacking energy: -364.221
Base-Backbone interact. energy: -1.494
local terms energy: -386.712823
where:
bonds (distance) C4'-P energy: -64.485
bonds (distance) P-C4' energy: -71.424
flat angles C4'-P-C4' energy: -80.974
flat angles P-C4'-P energy: -60.337
tors. eta vs tors. theta energy: -109.493
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -1194.903083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.903083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.206598 (E_RNA)
where:
Base-Base interactions energy: -840.947
where: short stacking energy: -360.587
Base-Backbone interact. energy: 0.105
local terms energy: -355.364913
where:
bonds (distance) C4'-P energy: -59.372
bonds (distance) P-C4' energy: -65.932
flat angles C4'-P-C4' energy: -79.065
flat angles P-C4'-P energy: -50.847
tors. eta vs tors. theta energy: -100.149
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -1112.004684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.004684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.599775 (E_RNA)
where:
Base-Base interactions energy: -762.716
where: short stacking energy: -341.015
Base-Backbone interact. energy: 1.902
local terms energy: -352.785368
where:
bonds (distance) C4'-P energy: -64.024
bonds (distance) P-C4' energy: -65.024
flat angles C4'-P-C4' energy: -73.971
flat angles P-C4'-P energy: -54.130
tors. eta vs tors. theta energy: -95.636
Dist. restrs. and SS energy: 1.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -1099.447518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.447518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.840700 (E_RNA)
where:
Base-Base interactions energy: -741.260
where: short stacking energy: -347.346
Base-Backbone interact. energy: -0.364
local terms energy: -358.216773
where:
bonds (distance) C4'-P energy: -69.192
bonds (distance) P-C4' energy: -68.547
flat angles C4'-P-C4' energy: -76.963
flat angles P-C4'-P energy: -45.837
tors. eta vs tors. theta energy: -97.678
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -1044.662670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.662670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.109088 (E_RNA)
where:
Base-Base interactions energy: -694.294
where: short stacking energy: -314.288
Base-Backbone interact. energy: -2.111
local terms energy: -348.704028
where:
bonds (distance) C4'-P energy: -65.431
bonds (distance) P-C4' energy: -70.416
flat angles C4'-P-C4' energy: -68.211
flat angles P-C4'-P energy: -47.100
tors. eta vs tors. theta energy: -97.546
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -939.693901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.693901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.769069 (E_RNA)
where:
Base-Base interactions energy: -627.009
where: short stacking energy: -267.617
Base-Backbone interact. energy: -2.019
local terms energy: -311.741086
where:
bonds (distance) C4'-P energy: -74.237
bonds (distance) P-C4' energy: -52.179
flat angles C4'-P-C4' energy: -64.059
flat angles P-C4'-P energy: -41.911
tors. eta vs tors. theta energy: -79.355
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: 5
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -892.583720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.583720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.871500 (E_RNA)
where:
Base-Base interactions energy: -625.794
where: short stacking energy: -260.092
Base-Backbone interact. energy: 0.850
local terms energy: -268.927274
where:
bonds (distance) C4'-P energy: -53.326
bonds (distance) P-C4' energy: -54.848
flat angles C4'-P-C4' energy: -64.009
flat angles P-C4'-P energy: -37.054
tors. eta vs tors. theta energy: -59.690
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -816.630776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.630776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.965735 (E_RNA)
where:
Base-Base interactions energy: -541.514
where: short stacking energy: -238.376
Base-Backbone interact. energy: 0.269
local terms energy: -275.721094
where:
bonds (distance) C4'-P energy: -49.814
bonds (distance) P-C4' energy: -63.400
flat angles C4'-P-C4' energy: -67.976
flat angles P-C4'-P energy: -34.397
tors. eta vs tors. theta energy: -60.134
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -737.068393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.068393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.627627 (E_RNA)
where:
Base-Base interactions energy: -496.429
where: short stacking energy: -197.413
Base-Backbone interact. energy: -0.320
local terms energy: -241.878471
where:
bonds (distance) C4'-P energy: -46.117
bonds (distance) P-C4' energy: -56.241
flat angles C4'-P-C4' energy: -56.219
flat angles P-C4'-P energy: -47.763
tors. eta vs tors. theta energy: -35.539
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: 10, replica: 8
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -751.926129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.926129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.924907 (E_RNA)
where:
Base-Base interactions energy: -482.614
where: short stacking energy: -193.174
Base-Backbone interact. energy: -2.767
local terms energy: -267.544429
where:
bonds (distance) C4'-P energy: -63.531
bonds (distance) P-C4' energy: -75.572
flat angles C4'-P-C4' energy: -53.073
flat angles P-C4'-P energy: -35.001
tors. eta vs tors. theta energy: -40.367
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: 1, replica: 4
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -1215.469595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.469595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.141035 (E_RNA)
where:
Base-Base interactions energy: -863.890
where: short stacking energy: -366.948
Base-Backbone interact. energy: -0.755
local terms energy: -351.496311
where:
bonds (distance) C4'-P energy: -60.363
bonds (distance) P-C4' energy: -68.909
flat angles C4'-P-C4' energy: -76.500
flat angles P-C4'-P energy: -50.274
tors. eta vs tors. theta energy: -95.451
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -1170.150186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.150186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.770969 (E_RNA)
where:
Base-Base interactions energy: -800.963
where: short stacking energy: -363.810
Base-Backbone interact. energy: -0.106
local terms energy: -369.701731
where:
bonds (distance) C4'-P energy: -67.901
bonds (distance) P-C4' energy: -64.932
flat angles C4'-P-C4' energy: -72.239
flat angles P-C4'-P energy: -59.148
tors. eta vs tors. theta energy: -105.481
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: 3, replica: 2
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -1113.502921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.502921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.984810 (E_RNA)
where:
Base-Base interactions energy: -757.957
where: short stacking energy: -348.670
Base-Backbone interact. energy: -0.079
local terms energy: -355.948333
where:
bonds (distance) C4'-P energy: -65.234
bonds (distance) P-C4' energy: -66.058
flat angles C4'-P-C4' energy: -72.811
flat angles P-C4'-P energy: -49.715
tors. eta vs tors. theta energy: -102.131
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: 4, replica: 9
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -1103.609723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.609723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.012000 (E_RNA)
where:
Base-Base interactions energy: -752.613
where: short stacking energy: -332.071
Base-Backbone interact. energy: -2.740
local terms energy: -348.659860
where:
bonds (distance) C4'-P energy: -67.643
bonds (distance) P-C4' energy: -62.090
flat angles C4'-P-C4' energy: -77.863
flat angles P-C4'-P energy: -34.311
tors. eta vs tors. theta energy: -106.753
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -1071.566839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.566839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.016988 (E_RNA)
where:
Base-Base interactions energy: -714.769
where: short stacking energy: -310.857
Base-Backbone interact. energy: -0.742
local terms energy: -356.505871
where:
bonds (distance) C4'-P energy: -69.585
bonds (distance) P-C4' energy: -65.097
flat angles C4'-P-C4' energy: -75.440
flat angles P-C4'-P energy: -48.164
tors. eta vs tors. theta energy: -98.219
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: 6, replica: 7
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -960.091527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.091527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.048414 (E_RNA)
where:
Base-Base interactions energy: -652.291
where: short stacking energy: -280.874
Base-Backbone interact. energy: -1.212
local terms energy: -307.545890
where:
bonds (distance) C4'-P energy: -59.276
bonds (distance) P-C4' energy: -52.261
flat angles C4'-P-C4' energy: -75.852
flat angles P-C4'-P energy: -47.955
tors. eta vs tors. theta energy: -72.201
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: 5
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -906.419261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.419261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.172360 (E_RNA)
where:
Base-Base interactions energy: -606.948
where: short stacking energy: -251.315
Base-Backbone interact. energy: -0.934
local terms energy: -299.289765
where:
bonds (distance) C4'-P energy: -56.021
bonds (distance) P-C4' energy: -61.121
flat angles C4'-P-C4' energy: -74.149
flat angles P-C4'-P energy: -47.165
tors. eta vs tors. theta energy: -60.834
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: 8, replica: 1
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -819.235279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.235279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.005842 (E_RNA)
where:
Base-Base interactions energy: -550.580
where: short stacking energy: -236.612
Base-Backbone interact. energy: 5.967
local terms energy: -275.392868
where:
bonds (distance) C4'-P energy: -55.782
bonds (distance) P-C4' energy: -55.423
flat angles C4'-P-C4' energy: -74.614
flat angles P-C4'-P energy: -39.613
tors. eta vs tors. theta energy: -49.961
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: 9, replica: 8
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -746.991004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.991004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.562061 (E_RNA)
where:
Base-Base interactions energy: -505.700
where: short stacking energy: -209.623
Base-Backbone interact. energy: 3.096
local terms energy: -244.958205
where:
bonds (distance) C4'-P energy: -55.788
bonds (distance) P-C4' energy: -60.837
flat angles C4'-P-C4' energy: -55.957
flat angles P-C4'-P energy: -31.358
tors. eta vs tors. theta energy: -41.018
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -726.086099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.086099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.214443 (E_RNA)
where:
Base-Base interactions energy: -494.549
where: short stacking energy: -187.268
Base-Backbone interact. energy: 3.145
local terms energy: -236.810643
where:
bonds (distance) C4'-P energy: -54.791
bonds (distance) P-C4' energy: -61.559
flat angles C4'-P-C4' energy: -57.796
flat angles P-C4'-P energy: -21.221
tors. eta vs tors. theta energy: -41.443
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: 1, replica: 4
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -1226.741436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.741436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.822703 (E_RNA)
where:
Base-Base interactions energy: -862.211
where: short stacking energy: -364.564
Base-Backbone interact. energy: 0.584
local terms energy: -365.196209
where:
bonds (distance) C4'-P energy: -80.330
bonds (distance) P-C4' energy: -55.740
flat angles C4'-P-C4' energy: -76.867
flat angles P-C4'-P energy: -51.169
tors. eta vs tors. theta energy: -101.091
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -1188.195365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.195365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.578258 (E_RNA)
where:
Base-Base interactions energy: -813.570
where: short stacking energy: -369.136
Base-Backbone interact. energy: -0.499
local terms energy: -374.509035
where:
bonds (distance) C4'-P energy: -68.481
bonds (distance) P-C4' energy: -57.697
flat angles C4'-P-C4' energy: -79.239
flat angles P-C4'-P energy: -54.503
tors. eta vs tors. theta energy: -114.590
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: 3, replica: 2
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -1135.644088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.644088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.908854 (E_RNA)
where:
Base-Base interactions energy: -787.836
where: short stacking energy: -351.813
Base-Backbone interact. energy: -1.210
local terms energy: -346.862874
where:
bonds (distance) C4'-P energy: -61.076
bonds (distance) P-C4' energy: -65.270
flat angles C4'-P-C4' energy: -77.723
flat angles P-C4'-P energy: -40.359
tors. eta vs tors. theta energy: -102.435
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -1108.416670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.416670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.807604 (E_RNA)
where:
Base-Base interactions energy: -764.918
where: short stacking energy: -325.979
Base-Backbone interact. energy: -0.502
local terms energy: -343.387570
where:
bonds (distance) C4'-P energy: -54.825
bonds (distance) P-C4' energy: -64.158
flat angles C4'-P-C4' energy: -77.302
flat angles P-C4'-P energy: -54.474
tors. eta vs tors. theta energy: -92.628
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: 5, replica: 9
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -1068.755307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.755307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.936718 (E_RNA)
where:
Base-Base interactions energy: -727.763
where: short stacking energy: -313.272
Base-Backbone interact. energy: -1.026
local terms energy: -340.147659
where:
bonds (distance) C4'-P energy: -57.963
bonds (distance) P-C4' energy: -59.134
flat angles C4'-P-C4' energy: -74.507
flat angles P-C4'-P energy: -45.976
tors. eta vs tors. theta energy: -102.568
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -950.461148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.461148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.516771 (E_RNA)
where:
Base-Base interactions energy: -640.190
where: short stacking energy: -261.932
Base-Backbone interact. energy: -0.026
local terms energy: -311.301629
where:
bonds (distance) C4'-P energy: -56.655
bonds (distance) P-C4' energy: -67.460
flat angles C4'-P-C4' energy: -73.362
flat angles P-C4'-P energy: -35.959
tors. eta vs tors. theta energy: -77.866
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -896.448797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.448797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.737067 (E_RNA)
where:
Base-Base interactions energy: -623.812
where: short stacking energy: -257.583
Base-Backbone interact. energy: -0.730
local terms energy: -272.195058
where:
bonds (distance) C4'-P energy: -58.665
bonds (distance) P-C4' energy: -53.519
flat angles C4'-P-C4' energy: -66.644
flat angles P-C4'-P energy: -38.782
tors. eta vs tors. theta energy: -54.585
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: 8, replica: 1
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -840.530852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.530852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.244766 (E_RNA)
where:
Base-Base interactions energy: -581.249
where: short stacking energy: -238.220
Base-Backbone interact. energy: -1.387
local terms energy: -258.609070
where:
bonds (distance) C4'-P energy: -54.865
bonds (distance) P-C4' energy: -53.985
flat angles C4'-P-C4' energy: -58.395
flat angles P-C4'-P energy: -39.133
tors. eta vs tors. theta energy: -52.232
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -744.614605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.614605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.473284 (E_RNA)
where:
Base-Base interactions energy: -499.742
where: short stacking energy: -210.659
Base-Backbone interact. energy: 0.086
local terms energy: -245.816937
where:
bonds (distance) C4'-P energy: -34.713
bonds (distance) P-C4' energy: -56.055
flat angles C4'-P-C4' energy: -63.103
flat angles P-C4'-P energy: -34.040
tors. eta vs tors. theta energy: -57.906
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -725.617453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.617453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.389246 (E_RNA)
where:
Base-Base interactions energy: -493.485
where: short stacking energy: -199.697
Base-Backbone interact. energy: 2.490
local terms energy: -235.394102
where:
bonds (distance) C4'-P energy: -40.305
bonds (distance) P-C4' energy: -53.839
flat angles C4'-P-C4' energy: -57.845
flat angles P-C4'-P energy: -43.915
tors. eta vs tors. theta energy: -39.490
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -1213.320390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.320390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.174652 (E_RNA)
where:
Base-Base interactions energy: -857.725
where: short stacking energy: -370.487
Base-Backbone interact. energy: 2.546
local terms energy: -358.995794
where:
bonds (distance) C4'-P energy: -62.733
bonds (distance) P-C4' energy: -68.905
flat angles C4'-P-C4' energy: -86.000
flat angles P-C4'-P energy: -42.840
tors. eta vs tors. theta energy: -98.517
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: 3
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -1181.177873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.177873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.369138 (E_RNA)
where:
Base-Base interactions energy: -802.912
where: short stacking energy: -368.059
Base-Backbone interact. energy: -1.075
local terms energy: -377.382432
where:
bonds (distance) C4'-P energy: -70.707
bonds (distance) P-C4' energy: -70.787
flat angles C4'-P-C4' energy: -67.946
flat angles P-C4'-P energy: -56.173
tors. eta vs tors. theta energy: -111.770
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -1173.982479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.982479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.436178 (E_RNA)
where:
Base-Base interactions energy: -810.967
where: short stacking energy: -353.285
Base-Backbone interact. energy: 0.712
local terms energy: -364.181381
where:
bonds (distance) C4'-P energy: -67.447
bonds (distance) P-C4' energy: -69.878
flat angles C4'-P-C4' energy: -77.128
flat angles P-C4'-P energy: -51.866
tors. eta vs tors. theta energy: -97.862
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -1104.330184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.330184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.199871 (E_RNA)
where:
Base-Base interactions energy: -753.593
where: short stacking energy: -336.309
Base-Backbone interact. energy: -2.399
local terms energy: -349.208011
where:
bonds (distance) C4'-P energy: -54.231
bonds (distance) P-C4' energy: -65.313
flat angles C4'-P-C4' energy: -75.102
flat angles P-C4'-P energy: -51.598
tors. eta vs tors. theta energy: -102.965
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: 5, replica: 9
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -1056.476297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.476297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.414531 (E_RNA)
where:
Base-Base interactions energy: -719.311
where: short stacking energy: -322.158
Base-Backbone interact. energy: -1.363
local terms energy: -336.740496
where:
bonds (distance) C4'-P energy: -50.229
bonds (distance) P-C4' energy: -67.119
flat angles C4'-P-C4' energy: -72.058
flat angles P-C4'-P energy: -49.871
tors. eta vs tors. theta energy: -97.463
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -954.929744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.929744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.686837 (E_RNA)
where:
Base-Base interactions energy: -643.615
where: short stacking energy: -281.851
Base-Backbone interact. energy: 0.259
local terms energy: -312.331578
where:
bonds (distance) C4'-P energy: -58.401
bonds (distance) P-C4' energy: -58.781
flat angles C4'-P-C4' energy: -71.480
flat angles P-C4'-P energy: -49.614
tors. eta vs tors. theta energy: -74.056
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -885.198726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.198726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.405561 (E_RNA)
where:
Base-Base interactions energy: -603.507
where: short stacking energy: -241.172
Base-Backbone interact. energy: 0.504
local terms energy: -282.402893
where:
bonds (distance) C4'-P energy: -46.608
bonds (distance) P-C4' energy: -73.319
flat angles C4'-P-C4' energy: -69.446
flat angles P-C4'-P energy: -35.388
tors. eta vs tors. theta energy: -57.642
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -839.371560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.371560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.198759 (E_RNA)
where:
Base-Base interactions energy: -573.904
where: short stacking energy: -231.791
Base-Backbone interact. energy: -2.049
local terms energy: -264.245385
where:
bonds (distance) C4'-P energy: -54.551
bonds (distance) P-C4' energy: -57.849
flat angles C4'-P-C4' energy: -64.553
flat angles P-C4'-P energy: -37.351
tors. eta vs tors. theta energy: -49.941
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -747.364593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.364593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.089150 (E_RNA)
where:
Base-Base interactions energy: -497.168
where: short stacking energy: -206.589
Base-Backbone interact. energy: -1.113
local terms energy: -249.808086
where:
bonds (distance) C4'-P energy: -60.214
bonds (distance) P-C4' energy: -52.143
flat angles C4'-P-C4' energy: -57.532
flat angles P-C4'-P energy: -39.061
tors. eta vs tors. theta energy: -40.858
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: 10, replica: 8
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -730.790898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.790898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.446869 (E_RNA)
where:
Base-Base interactions energy: -501.678
where: short stacking energy: -187.221
Base-Backbone interact. energy: 0.452
local terms energy: -234.220693
where:
bonds (distance) C4'-P energy: -61.542
bonds (distance) P-C4' energy: -55.266
flat angles C4'-P-C4' energy: -61.627
flat angles P-C4'-P energy: -31.231
tors. eta vs tors. theta energy: -24.555
Dist. restrs. and SS energy: 4.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -1209.934135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.934135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.837317 (E_RNA)
where:
Base-Base interactions energy: -830.655
where: short stacking energy: -365.484
Base-Backbone interact. energy: -2.170
local terms energy: -378.012379
where:
bonds (distance) C4'-P energy: -71.178
bonds (distance) P-C4' energy: -74.980
flat angles C4'-P-C4' energy: -84.556
flat angles P-C4'-P energy: -48.540
tors. eta vs tors. theta energy: -98.758
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: 2, replica: 3
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -1159.447170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.447170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.094708 (E_RNA)
where:
Base-Base interactions energy: -784.052
where: short stacking energy: -363.866
Base-Backbone interact. energy: 0.268
local terms energy: -376.310922
where:
bonds (distance) C4'-P energy: -66.664
bonds (distance) P-C4' energy: -75.996
flat angles C4'-P-C4' energy: -73.314
flat angles P-C4'-P energy: -52.251
tors. eta vs tors. theta energy: -108.085
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: 10
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -1141.712392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.712392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.975846 (E_RNA)
where:
Base-Base interactions energy: -777.180
where: short stacking energy: -337.297
Base-Backbone interact. energy: -0.295
local terms energy: -364.501137
where:
bonds (distance) C4'-P energy: -58.729
bonds (distance) P-C4' energy: -74.421
flat angles C4'-P-C4' energy: -74.707
flat angles P-C4'-P energy: -56.777
tors. eta vs tors. theta energy: -99.868
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -1084.853459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.853459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.201834 (E_RNA)
where:
Base-Base interactions energy: -745.790
where: short stacking energy: -339.473
Base-Backbone interact. energy: 0.939
local terms energy: -340.351428
where:
bonds (distance) C4'-P energy: -66.418
bonds (distance) P-C4' energy: -63.133
flat angles C4'-P-C4' energy: -74.928
flat angles P-C4'-P energy: -42.379
tors. eta vs tors. theta energy: -93.493
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -1082.628954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.628954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.335964 (E_RNA)
where:
Base-Base interactions energy: -713.772
where: short stacking energy: -323.158
Base-Backbone interact. energy: 0.246
local terms energy: -369.810287
where:
bonds (distance) C4'-P energy: -73.506
bonds (distance) P-C4' energy: -69.413
flat angles C4'-P-C4' energy: -73.626
flat angles P-C4'-P energy: -50.382
tors. eta vs tors. theta energy: -102.882
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: 7
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -965.277310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.277310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.930703 (E_RNA)
where:
Base-Base interactions energy: -657.185
where: short stacking energy: -276.495
Base-Backbone interact. energy: 1.476
local terms energy: -310.221431
where:
bonds (distance) C4'-P energy: -46.526
bonds (distance) P-C4' energy: -60.342
flat angles C4'-P-C4' energy: -70.532
flat angles P-C4'-P energy: -57.626
tors. eta vs tors. theta energy: -75.196
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: 5
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -833.327874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.327874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.022616 (E_RNA)
where:
Base-Base interactions energy: -549.711
where: short stacking energy: -226.876
Base-Backbone interact. energy: -1.072
local terms energy: -287.239608
where:
bonds (distance) C4'-P energy: -58.062
bonds (distance) P-C4' energy: -64.319
flat angles C4'-P-C4' energy: -69.057
flat angles P-C4'-P energy: -35.415
tors. eta vs tors. theta energy: -60.387
Dist. restrs. and SS energy: 4.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -809.805581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.805581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.494429 (E_RNA)
where:
Base-Base interactions energy: -552.945
where: short stacking energy: -228.536
Base-Backbone interact. energy: -0.349
local terms energy: -257.200700
where:
bonds (distance) C4'-P energy: -43.803
bonds (distance) P-C4' energy: -54.953
flat angles C4'-P-C4' energy: -65.709
flat angles P-C4'-P energy: -32.752
tors. eta vs tors. theta energy: -59.983
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: 9, replica: 6
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -757.955802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.955802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.571710 (E_RNA)
where:
Base-Base interactions energy: -505.944
where: short stacking energy: -204.700
Base-Backbone interact. energy: -0.423
local terms energy: -254.204260
where:
bonds (distance) C4'-P energy: -55.278
bonds (distance) P-C4' energy: -56.027
flat angles C4'-P-C4' energy: -60.328
flat angles P-C4'-P energy: -38.323
tors. eta vs tors. theta energy: -44.248
Dist. restrs. and SS energy: 2.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -717.198735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.198735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.682144 (E_RNA)
where:
Base-Base interactions energy: -483.149
where: short stacking energy: -199.638
Base-Backbone interact. energy: -1.008
local terms energy: -235.525288
where:
bonds (distance) C4'-P energy: -48.059
bonds (distance) P-C4' energy: -52.839
flat angles C4'-P-C4' energy: -66.328
flat angles P-C4'-P energy: -40.273
tors. eta vs tors. theta energy: -28.027
Dist. restrs. and SS energy: 2.483 (S_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: 148
Temperature: 0.900000
Total energy: -1221.775466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.775466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.359799 (E_RNA)
where:
Base-Base interactions energy: -847.311
where: short stacking energy: -347.714
Base-Backbone interact. energy: -2.288
local terms energy: -372.760833
where:
bonds (distance) C4'-P energy: -76.422
bonds (distance) P-C4' energy: -66.498
flat angles C4'-P-C4' energy: -79.464
flat angles P-C4'-P energy: -52.136
tors. eta vs tors. theta energy: -98.241
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -1153.723988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.723988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.357251 (E_RNA)
where:
Base-Base interactions energy: -774.812
where: short stacking energy: -336.917
Base-Backbone interact. energy: -0.404
local terms energy: -379.141199
where:
bonds (distance) C4'-P energy: -64.833
bonds (distance) P-C4' energy: -72.476
flat angles C4'-P-C4' energy: -86.531
flat angles P-C4'-P energy: -55.286
tors. eta vs tors. theta energy: -100.015
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: 3, replica: 10
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -1165.525215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.525215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.938857 (E_RNA)
where:
Base-Base interactions energy: -791.392
where: short stacking energy: -345.392
Base-Backbone interact. energy: -0.498
local terms energy: -374.048991
where:
bonds (distance) C4'-P energy: -61.930
bonds (distance) P-C4' energy: -75.691
flat angles C4'-P-C4' energy: -82.255
flat angles P-C4'-P energy: -55.099
tors. eta vs tors. theta energy: -99.074
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: 2
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -1074.886071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.886071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.670008 (E_RNA)
where:
Base-Base interactions energy: -733.500
where: short stacking energy: -334.053
Base-Backbone interact. energy: -1.320
local terms energy: -340.850351
where:
bonds (distance) C4'-P energy: -60.304
bonds (distance) P-C4' energy: -67.546
flat angles C4'-P-C4' energy: -80.570
flat angles P-C4'-P energy: -39.408
tors. eta vs tors. theta energy: -93.022
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: 9
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -1098.865424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.865424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.097316 (E_RNA)
where:
Base-Base interactions energy: -749.216
where: short stacking energy: -332.135
Base-Backbone interact. energy: -1.245
local terms energy: -348.636683
where:
bonds (distance) C4'-P energy: -56.956
bonds (distance) P-C4' energy: -69.079
flat angles C4'-P-C4' energy: -72.523
flat angles P-C4'-P energy: -48.795
tors. eta vs tors. theta energy: -101.283
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -965.548503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.548503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.914310 (E_RNA)
where:
Base-Base interactions energy: -655.119
where: short stacking energy: -275.214
Base-Backbone interact. energy: -0.314
local terms energy: -311.481309
where:
bonds (distance) C4'-P energy: -61.745
bonds (distance) P-C4' energy: -62.283
flat angles C4'-P-C4' energy: -69.853
flat angles P-C4'-P energy: -43.724
tors. eta vs tors. theta energy: -73.876
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: 5
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -847.964237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.964237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.546393 (E_RNA)
where:
Base-Base interactions energy: -576.062
where: short stacking energy: -254.332
Base-Backbone interact. energy: 2.998
local terms energy: -276.483068
where:
bonds (distance) C4'-P energy: -64.443
bonds (distance) P-C4' energy: -52.246
flat angles C4'-P-C4' energy: -67.819
flat angles P-C4'-P energy: -32.797
tors. eta vs tors. theta energy: -59.179
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: 8, replica: 1
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -815.431362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.431362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.023547 (E_RNA)
where:
Base-Base interactions energy: -561.155
where: short stacking energy: -241.698
Base-Backbone interact. energy: -0.809
local terms energy: -254.059358
where:
bonds (distance) C4'-P energy: -38.569
bonds (distance) P-C4' energy: -48.594
flat angles C4'-P-C4' energy: -73.471
flat angles P-C4'-P energy: -45.115
tors. eta vs tors. theta energy: -48.310
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: 9, replica: 8
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -765.788781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.788781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.648809 (E_RNA)
where:
Base-Base interactions energy: -503.014
where: short stacking energy: -215.458
Base-Backbone interact. energy: 0.916
local terms energy: -264.551153
where:
bonds (distance) C4'-P energy: -56.975
bonds (distance) P-C4' energy: -52.767
flat angles C4'-P-C4' energy: -62.344
flat angles P-C4'-P energy: -38.949
tors. eta vs tors. theta energy: -53.516
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: 10, replica: 6
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -723.360405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.360405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.000333 (E_RNA)
where:
Base-Base interactions energy: -508.877
where: short stacking energy: -206.375
Base-Backbone interact. energy: -0.495
local terms energy: -214.627895
where:
bonds (distance) C4'-P energy: -41.134
bonds (distance) P-C4' energy: -34.970
flat angles C4'-P-C4' energy: -58.423
flat angles P-C4'-P energy: -30.499
tors. eta vs tors. theta energy: -49.602
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -1218.641218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.641218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.007970 (E_RNA)
where:
Base-Base interactions energy: -844.654
where: short stacking energy: -359.266
Base-Backbone interact. energy: -0.236
local terms energy: -374.117872
where:
bonds (distance) C4'-P energy: -67.553
bonds (distance) P-C4' energy: -70.530
flat angles C4'-P-C4' energy: -82.986
flat angles P-C4'-P energy: -53.287
tors. eta vs tors. theta energy: -99.761
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: 2, replica: 10
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -1173.477422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.477422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.992662 (E_RNA)
where:
Base-Base interactions energy: -810.243
where: short stacking energy: -343.138
Base-Backbone interact. energy: 0.150
local terms energy: -363.900216
where:
bonds (distance) C4'-P energy: -69.310
bonds (distance) P-C4' energy: -71.678
flat angles C4'-P-C4' energy: -76.765
flat angles P-C4'-P energy: -39.904
tors. eta vs tors. theta energy: -106.243
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -1149.196370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.196370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.900142 (E_RNA)
where:
Base-Base interactions energy: -801.452
where: short stacking energy: -342.913
Base-Backbone interact. energy: -0.513
local terms energy: -347.935573
where:
bonds (distance) C4'-P energy: -66.241
bonds (distance) P-C4' energy: -67.729
flat angles C4'-P-C4' energy: -72.359
flat angles P-C4'-P energy: -40.948
tors. eta vs tors. theta energy: -100.659
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: 4, replica: 9
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -1090.155715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.155715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.697069 (E_RNA)
where:
Base-Base interactions energy: -731.819
where: short stacking energy: -320.316
Base-Backbone interact. energy: -2.209
local terms energy: -356.669732
where:
bonds (distance) C4'-P energy: -61.977
bonds (distance) P-C4' energy: -61.791
flat angles C4'-P-C4' energy: -81.370
flat angles P-C4'-P energy: -51.628
tors. eta vs tors. theta energy: -99.903
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: 5, replica: 2
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -1041.972059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.972059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.390465 (E_RNA)
where:
Base-Base interactions energy: -704.827
where: short stacking energy: -297.715
Base-Backbone interact. energy: -0.580
local terms energy: -336.983477
where:
bonds (distance) C4'-P energy: -66.259
bonds (distance) P-C4' energy: -65.712
flat angles C4'-P-C4' energy: -73.050
flat angles P-C4'-P energy: -45.938
tors. eta vs tors. theta energy: -86.024
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -953.916952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.916952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.929750 (E_RNA)
where:
Base-Base interactions energy: -639.170
where: short stacking energy: -277.355
Base-Backbone interact. energy: 0.011
local terms energy: -315.771446
where:
bonds (distance) C4'-P energy: -61.222
bonds (distance) P-C4' energy: -67.554
flat angles C4'-P-C4' energy: -70.439
flat angles P-C4'-P energy: -38.035
tors. eta vs tors. theta energy: -78.520
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -881.823387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.823387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.397291 (E_RNA)
where:
Base-Base interactions energy: -584.180
where: short stacking energy: -241.020
Base-Backbone interact. energy: -0.187
local terms energy: -300.030254
where:
bonds (distance) C4'-P energy: -62.544
bonds (distance) P-C4' energy: -57.507
flat angles C4'-P-C4' energy: -73.949
flat angles P-C4'-P energy: -42.544
tors. eta vs tors. theta energy: -63.487
Dist. restrs. and SS energy: 2.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -812.883723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.883723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.733969 (E_RNA)
where:
Base-Base interactions energy: -547.969
where: short stacking energy: -240.103
Base-Backbone interact. energy: 0.961
local terms energy: -266.726049
where:
bonds (distance) C4'-P energy: -35.320
bonds (distance) P-C4' energy: -71.250
flat angles C4'-P-C4' energy: -63.324
flat angles P-C4'-P energy: -33.084
tors. eta vs tors. theta energy: -63.747
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: 9, replica: 8
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -768.553492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.553492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.226314 (E_RNA)
where:
Base-Base interactions energy: -513.256
where: short stacking energy: -220.209
Base-Backbone interact. energy: -1.376
local terms energy: -254.594524
where:
bonds (distance) C4'-P energy: -55.579
bonds (distance) P-C4' energy: -54.977
flat angles C4'-P-C4' energy: -64.424
flat angles P-C4'-P energy: -27.891
tors. eta vs tors. theta energy: -51.723
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -712.081615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.081615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.494207 (E_RNA)
where:
Base-Base interactions energy: -497.477
where: short stacking energy: -218.604
Base-Backbone interact. energy: 1.391
local terms energy: -217.407715
where:
bonds (distance) C4'-P energy: -35.719
bonds (distance) P-C4' energy: -51.092
flat angles C4'-P-C4' energy: -58.332
flat angles P-C4'-P energy: -33.664
tors. eta vs tors. theta energy: -38.600
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -1216.996398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.996398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.404459 (E_RNA)
where:
Base-Base interactions energy: -853.315
where: short stacking energy: -359.359
Base-Backbone interact. energy: -0.823
local terms energy: -363.266128
where:
bonds (distance) C4'-P energy: -66.060
bonds (distance) P-C4' energy: -68.781
flat angles C4'-P-C4' energy: -81.776
flat angles P-C4'-P energy: -46.664
tors. eta vs tors. theta energy: -99.985
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: 10
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -1197.602153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.602153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.054689 (E_RNA)
where:
Base-Base interactions energy: -808.368
where: short stacking energy: -359.469
Base-Backbone interact. energy: -1.427
local terms energy: -388.259260
where:
bonds (distance) C4'-P energy: -74.784
bonds (distance) P-C4' energy: -64.923
flat angles C4'-P-C4' energy: -85.266
flat angles P-C4'-P energy: -54.109
tors. eta vs tors. theta energy: -109.178
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: 3, replica: 3
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -1170.916590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.916590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.382265 (E_RNA)
where:
Base-Base interactions energy: -811.689
where: short stacking energy: -347.202
Base-Backbone interact. energy: 0.502
local terms energy: -360.195589
where:
bonds (distance) C4'-P energy: -61.572
bonds (distance) P-C4' energy: -66.108
flat angles C4'-P-C4' energy: -78.434
flat angles P-C4'-P energy: -55.626
tors. eta vs tors. theta energy: -98.455
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -1110.949641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.949641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.319473 (E_RNA)
where:
Base-Base interactions energy: -751.017
where: short stacking energy: -334.444
Base-Backbone interact. energy: -2.926
local terms energy: -357.376200
where:
bonds (distance) C4'-P energy: -58.555
bonds (distance) P-C4' energy: -68.833
flat angles C4'-P-C4' energy: -77.338
flat angles P-C4'-P energy: -46.866
tors. eta vs tors. theta energy: -105.785
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -1079.855222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.855222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.111305 (E_RNA)
where:
Base-Base interactions energy: -745.183
where: short stacking energy: -328.991
Base-Backbone interact. energy: -1.411
local terms energy: -333.517576
where:
bonds (distance) C4'-P energy: -59.497
bonds (distance) P-C4' energy: -67.293
flat angles C4'-P-C4' energy: -74.798
flat angles P-C4'-P energy: -39.345
tors. eta vs tors. theta energy: -92.584
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: 6, replica: 7
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -956.965197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.965197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.361061 (E_RNA)
where:
Base-Base interactions energy: -677.674
where: short stacking energy: -270.118
Base-Backbone interact. energy: -1.793
local terms energy: -277.893672
where:
bonds (distance) C4'-P energy: -60.621
bonds (distance) P-C4' energy: -56.302
flat angles C4'-P-C4' energy: -50.638
flat angles P-C4'-P energy: -45.723
tors. eta vs tors. theta energy: -64.611
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -896.475319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.475319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.109859 (E_RNA)
where:
Base-Base interactions energy: -597.295
where: short stacking energy: -255.347
Base-Backbone interact. energy: -0.554
local terms energy: -300.260360
where:
bonds (distance) C4'-P energy: -49.422
bonds (distance) P-C4' energy: -66.667
flat angles C4'-P-C4' energy: -67.955
flat angles P-C4'-P energy: -47.766
tors. eta vs tors. theta energy: -68.451
Dist. restrs. and SS energy: 1.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -811.592369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.592369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.156618 (E_RNA)
where:
Base-Base interactions energy: -554.450
where: short stacking energy: -221.867
Base-Backbone interact. energy: 0.726
local terms energy: -258.433505
where:
bonds (distance) C4'-P energy: -46.784
bonds (distance) P-C4' energy: -54.110
flat angles C4'-P-C4' energy: -78.402
flat angles P-C4'-P energy: -40.088
tors. eta vs tors. theta energy: -39.050
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: 9, replica: 8
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -764.274407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.274407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.877406 (E_RNA)
where:
Base-Base interactions energy: -518.155
where: short stacking energy: -217.926
Base-Backbone interact. energy: -1.322
local terms energy: -245.401181
where:
bonds (distance) C4'-P energy: -52.495
bonds (distance) P-C4' energy: -48.632
flat angles C4'-P-C4' energy: -58.332
flat angles P-C4'-P energy: -36.528
tors. eta vs tors. theta energy: -49.414
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -712.387769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.387769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.596980 (E_RNA)
where:
Base-Base interactions energy: -468.012
where: short stacking energy: -202.882
Base-Backbone interact. energy: -0.748
local terms energy: -244.836983
where:
bonds (distance) C4'-P energy: -50.297
bonds (distance) P-C4' energy: -68.371
flat angles C4'-P-C4' energy: -57.137
flat angles P-C4'-P energy: -27.538
tors. eta vs tors. theta energy: -41.493
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -1220.321753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.321753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.517631 (E_RNA)
where:
Base-Base interactions energy: -860.151
where: short stacking energy: -365.715
Base-Backbone interact. energy: 1.626
local terms energy: -361.992707
where:
bonds (distance) C4'-P energy: -72.568
bonds (distance) P-C4' energy: -62.669
flat angles C4'-P-C4' energy: -77.468
flat angles P-C4'-P energy: -47.339
tors. eta vs tors. theta energy: -101.948
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -1201.010654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.010654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.247753 (E_RNA)
where:
Base-Base interactions energy: -820.065
where: short stacking energy: -377.578
Base-Backbone interact. energy: 0.085
local terms energy: -381.267744
where:
bonds (distance) C4'-P energy: -56.890
bonds (distance) P-C4' energy: -74.419
flat angles C4'-P-C4' energy: -82.627
flat angles P-C4'-P energy: -59.805
tors. eta vs tors. theta energy: -107.527
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: 10
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -1169.826019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.826019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.251149 (E_RNA)
where:
Base-Base interactions energy: -802.803
where: short stacking energy: -343.415
Base-Backbone interact. energy: -1.319
local terms energy: -366.129662
where:
bonds (distance) C4'-P energy: -69.302
bonds (distance) P-C4' energy: -63.753
flat angles C4'-P-C4' energy: -82.789
flat angles P-C4'-P energy: -52.291
tors. eta vs tors. theta energy: -97.995
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -1112.759509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.759509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.414746 (E_RNA)
where:
Base-Base interactions energy: -767.491
where: short stacking energy: -337.275
Base-Backbone interact. energy: -0.621
local terms energy: -345.302517
where:
bonds (distance) C4'-P energy: -62.994
bonds (distance) P-C4' energy: -60.719
flat angles C4'-P-C4' energy: -75.446
flat angles P-C4'-P energy: -51.561
tors. eta vs tors. theta energy: -94.582
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -1083.248227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.248227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.010932 (E_RNA)
where:
Base-Base interactions energy: -733.429
where: short stacking energy: -339.237
Base-Backbone interact. energy: -0.273
local terms energy: -351.308877
where:
bonds (distance) C4'-P energy: -57.886
bonds (distance) P-C4' energy: -59.027
flat angles C4'-P-C4' energy: -76.744
flat angles P-C4'-P energy: -44.721
tors. eta vs tors. theta energy: -112.931
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: 6, replica: 7
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -974.396781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.396781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.734169 (E_RNA)
where:
Base-Base interactions energy: -669.090
where: short stacking energy: -285.012
Base-Backbone interact. energy: -1.033
local terms energy: -304.611137
where:
bonds (distance) C4'-P energy: -60.398
bonds (distance) P-C4' energy: -66.777
flat angles C4'-P-C4' energy: -58.683
flat angles P-C4'-P energy: -47.646
tors. eta vs tors. theta energy: -71.107
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -917.668151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.668151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.349086 (E_RNA)
where:
Base-Base interactions energy: -607.099
where: short stacking energy: -260.747
Base-Backbone interact. energy: -1.162
local terms energy: -310.087866
where:
bonds (distance) C4'-P energy: -70.273
bonds (distance) P-C4' energy: -60.291
flat angles C4'-P-C4' energy: -63.610
flat angles P-C4'-P energy: -37.753
tors. eta vs tors. theta energy: -78.161
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: 8, replica: 8
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -825.737910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.737910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.990580 (E_RNA)
where:
Base-Base interactions energy: -546.617
where: short stacking energy: -246.582
Base-Backbone interact. energy: 2.438
local terms energy: -281.811955
where:
bonds (distance) C4'-P energy: -54.964
bonds (distance) P-C4' energy: -58.206
flat angles C4'-P-C4' energy: -67.714
flat angles P-C4'-P energy: -38.389
tors. eta vs tors. theta energy: -62.539
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -779.178108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.178108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.992911 (E_RNA)
where:
Base-Base interactions energy: -515.955
where: short stacking energy: -214.167
Base-Backbone interact. energy: -1.107
local terms energy: -262.930410
where:
bonds (distance) C4'-P energy: -65.553
bonds (distance) P-C4' energy: -42.599
flat angles C4'-P-C4' energy: -68.415
flat angles P-C4'-P energy: -40.229
tors. eta vs tors. theta energy: -46.134
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -744.448773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.448773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.834199 (E_RNA)
where:
Base-Base interactions energy: -501.658
where: short stacking energy: -219.675
Base-Backbone interact. energy: 1.134
local terms energy: -245.310102
where:
bonds (distance) C4'-P energy: -54.382
bonds (distance) P-C4' energy: -52.582
flat angles C4'-P-C4' energy: -54.019
flat angles P-C4'-P energy: -36.156
tors. eta vs tors. theta energy: -48.171
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -1209.773262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.773262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.876785 (E_RNA)
where:
Base-Base interactions energy: -837.739
where: short stacking energy: -354.888
Base-Backbone interact. energy: -2.114
local terms energy: -371.023323
where:
bonds (distance) C4'-P energy: -69.565
bonds (distance) P-C4' energy: -67.556
flat angles C4'-P-C4' energy: -83.284
flat angles P-C4'-P energy: -51.281
tors. eta vs tors. theta energy: -99.336
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -1181.187023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.187023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.723343 (E_RNA)
where:
Base-Base interactions energy: -800.179
where: short stacking energy: -358.698
Base-Backbone interact. energy: -0.044
local terms energy: -381.500347
where:
bonds (distance) C4'-P energy: -67.956
bonds (distance) P-C4' energy: -68.722
flat angles C4'-P-C4' energy: -77.075
flat angles P-C4'-P energy: -55.900
tors. eta vs tors. theta energy: -111.847
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: 10
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -1166.962232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.962232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.546265 (E_RNA)
where:
Base-Base interactions energy: -807.601
where: short stacking energy: -355.825
Base-Backbone interact. energy: -0.647
local terms energy: -359.298358
where:
bonds (distance) C4'-P energy: -58.517
bonds (distance) P-C4' energy: -65.390
flat angles C4'-P-C4' energy: -81.694
flat angles P-C4'-P energy: -48.584
tors. eta vs tors. theta energy: -105.114
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: 2
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -1097.204904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.204904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.938846 (E_RNA)
where:
Base-Base interactions energy: -774.042
where: short stacking energy: -340.495
Base-Backbone interact. energy: 1.728
local terms energy: -325.624627
where:
bonds (distance) C4'-P energy: -62.457
bonds (distance) P-C4' energy: -53.987
flat angles C4'-P-C4' energy: -69.834
flat angles P-C4'-P energy: -39.597
tors. eta vs tors. theta energy: -99.750
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -1080.769569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.769569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.809848 (E_RNA)
where:
Base-Base interactions energy: -742.427
where: short stacking energy: -343.522
Base-Backbone interact. energy: 0.173
local terms energy: -340.555906
where:
bonds (distance) C4'-P energy: -62.562
bonds (distance) P-C4' energy: -60.521
flat angles C4'-P-C4' energy: -67.103
flat angles P-C4'-P energy: -52.069
tors. eta vs tors. theta energy: -98.300
Dist. restrs. and SS energy: 2.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -963.551496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.551496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.372257 (E_RNA)
where:
Base-Base interactions energy: -663.928
where: short stacking energy: -290.446
Base-Backbone interact. energy: 0.587
local terms energy: -301.030744
where:
bonds (distance) C4'-P energy: -56.846
bonds (distance) P-C4' energy: -58.135
flat angles C4'-P-C4' energy: -59.326
flat angles P-C4'-P energy: -47.486
tors. eta vs tors. theta energy: -79.238
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: 7, replica: 5
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -921.913093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.913093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.822569 (E_RNA)
where:
Base-Base interactions energy: -628.742
where: short stacking energy: -279.771
Base-Backbone interact. energy: -0.798
local terms energy: -294.283288
where:
bonds (distance) C4'-P energy: -53.612
bonds (distance) P-C4' energy: -55.392
flat angles C4'-P-C4' energy: -71.923
flat angles P-C4'-P energy: -43.585
tors. eta vs tors. theta energy: -69.771
Dist. restrs. and SS energy: 1.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -810.407672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.407672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.599118 (E_RNA)
where:
Base-Base interactions energy: -552.151
where: short stacking energy: -245.605
Base-Backbone interact. energy: -0.955
local terms energy: -257.493334
where:
bonds (distance) C4'-P energy: -52.369
bonds (distance) P-C4' energy: -60.417
flat angles C4'-P-C4' energy: -65.706
flat angles P-C4'-P energy: -26.596
tors. eta vs tors. theta energy: -52.406
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -775.716787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.716787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.757485 (E_RNA)
where:
Base-Base interactions energy: -506.309
where: short stacking energy: -214.371
Base-Backbone interact. energy: -1.273
local terms energy: -269.175763
where:
bonds (distance) C4'-P energy: -53.874
bonds (distance) P-C4' energy: -57.362
flat angles C4'-P-C4' energy: -72.865
flat angles P-C4'-P energy: -34.880
tors. eta vs tors. theta energy: -50.195
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -729.210890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.210890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.160784 (E_RNA)
where:
Base-Base interactions energy: -501.096
where: short stacking energy: -206.808
Base-Backbone interact. energy: 2.730
local terms energy: -231.795272
where:
bonds (distance) C4'-P energy: -38.491
bonds (distance) P-C4' energy: -48.488
flat angles C4'-P-C4' energy: -58.016
flat angles P-C4'-P energy: -35.019
tors. eta vs tors. theta energy: -51.782
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: 1, replica: 4
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -1219.194846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.194846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.705377 (E_RNA)
where:
Base-Base interactions energy: -857.064
where: short stacking energy: -364.966
Base-Backbone interact. energy: -1.030
local terms energy: -361.611435
where:
bonds (distance) C4'-P energy: -71.796
bonds (distance) P-C4' energy: -64.278
flat angles C4'-P-C4' energy: -74.755
flat angles P-C4'-P energy: -48.479
tors. eta vs tors. theta energy: -102.304
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -1200.765348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.765348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.935073 (E_RNA)
where:
Base-Base interactions energy: -817.355
where: short stacking energy: -382.444
Base-Backbone interact. energy: -0.212
local terms energy: -383.368971
where:
bonds (distance) C4'-P energy: -61.560
bonds (distance) P-C4' energy: -73.120
flat angles C4'-P-C4' energy: -78.250
flat angles P-C4'-P energy: -53.292
tors. eta vs tors. theta energy: -117.148
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -1172.566466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.566466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.208047 (E_RNA)
where:
Base-Base interactions energy: -815.679
where: short stacking energy: -357.872
Base-Backbone interact. energy: -2.517
local terms energy: -355.011484
where:
bonds (distance) C4'-P energy: -57.375
bonds (distance) P-C4' energy: -69.322
flat angles C4'-P-C4' energy: -77.032
flat angles P-C4'-P energy: -47.149
tors. eta vs tors. theta energy: -104.133
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: 2
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -1136.903511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.903511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.047788 (E_RNA)
where:
Base-Base interactions energy: -799.082
where: short stacking energy: -333.960
Base-Backbone interact. energy: 1.637
local terms energy: -340.602349
where:
bonds (distance) C4'-P energy: -60.375
bonds (distance) P-C4' energy: -58.700
flat angles C4'-P-C4' energy: -76.720
flat angles P-C4'-P energy: -44.896
tors. eta vs tors. theta energy: -99.912
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: 5, replica: 9
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -1063.017293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.017293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.623204 (E_RNA)
where:
Base-Base interactions energy: -716.957
where: short stacking energy: -328.362
Base-Backbone interact. energy: -2.545
local terms energy: -344.121354
where:
bonds (distance) C4'-P energy: -48.009
bonds (distance) P-C4' energy: -73.794
flat angles C4'-P-C4' energy: -73.327
flat angles P-C4'-P energy: -49.122
tors. eta vs tors. theta energy: -99.868
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: 5
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -959.180875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.180875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.200630 (E_RNA)
where:
Base-Base interactions energy: -644.845
where: short stacking energy: -281.101
Base-Backbone interact. energy: -1.880
local terms energy: -313.476145
where:
bonds (distance) C4'-P energy: -52.398
bonds (distance) P-C4' energy: -67.764
flat angles C4'-P-C4' energy: -71.344
flat angles P-C4'-P energy: -41.277
tors. eta vs tors. theta energy: -80.692
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -951.303658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.303658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.958153 (E_RNA)
where:
Base-Base interactions energy: -646.549
where: short stacking energy: -280.168
Base-Backbone interact. energy: -0.234
local terms energy: -305.174329
where:
bonds (distance) C4'-P energy: -69.873
bonds (distance) P-C4' energy: -59.249
flat angles C4'-P-C4' energy: -69.735
flat angles P-C4'-P energy: -37.100
tors. eta vs tors. theta energy: -69.218
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -794.731340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.731340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.493396 (E_RNA)
where:
Base-Base interactions energy: -507.505
where: short stacking energy: -223.270
Base-Backbone interact. energy: -0.366
local terms energy: -287.622075
where:
bonds (distance) C4'-P energy: -68.328
bonds (distance) P-C4' energy: -55.877
flat angles C4'-P-C4' energy: -56.651
flat angles P-C4'-P energy: -40.918
tors. eta vs tors. theta energy: -65.848
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: 9, replica: 1
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -761.926070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.926070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.095951 (E_RNA)
where:
Base-Base interactions energy: -504.793
where: short stacking energy: -218.840
Base-Backbone interact. energy: -0.189
local terms energy: -260.114310
where:
bonds (distance) C4'-P energy: -52.263
bonds (distance) P-C4' energy: -60.519
flat angles C4'-P-C4' energy: -61.263
flat angles P-C4'-P energy: -40.618
tors. eta vs tors. theta energy: -45.451
Dist. restrs. and SS energy: 3.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -733.112389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.112389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.880923 (E_RNA)
where:
Base-Base interactions energy: -487.412
where: short stacking energy: -202.418
Base-Backbone interact. energy: -0.994
local terms energy: -245.474507
where:
bonds (distance) C4'-P energy: -58.537
bonds (distance) P-C4' energy: -60.587
flat angles C4'-P-C4' energy: -49.886
flat angles P-C4'-P energy: -29.949
tors. eta vs tors. theta energy: -46.516
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -1221.098957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.098957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.049777 (E_RNA)
where:
Base-Base interactions energy: -833.254
where: short stacking energy: -374.820
Base-Backbone interact. energy: -0.324
local terms energy: -388.471684
where:
bonds (distance) C4'-P energy: -70.980
bonds (distance) P-C4' energy: -69.938
flat angles C4'-P-C4' energy: -72.698
flat angles P-C4'-P energy: -56.542
tors. eta vs tors. theta energy: -118.315
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: 4
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -1210.654567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.654567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.663579 (E_RNA)
where:
Base-Base interactions energy: -838.769
where: short stacking energy: -354.044
Base-Backbone interact. energy: 3.125
local terms energy: -376.019558
where:
bonds (distance) C4'-P energy: -75.027
bonds (distance) P-C4' energy: -66.965
flat angles C4'-P-C4' energy: -78.234
flat angles P-C4'-P energy: -47.607
tors. eta vs tors. theta energy: -108.187
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: 3, replica: 10
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -1164.978638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.978638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.520954 (E_RNA)
where:
Base-Base interactions energy: -799.331
where: short stacking energy: -342.266
Base-Backbone interact. energy: -1.022
local terms energy: -365.168006
where:
bonds (distance) C4'-P energy: -58.064
bonds (distance) P-C4' energy: -72.879
flat angles C4'-P-C4' energy: -82.602
flat angles P-C4'-P energy: -48.117
tors. eta vs tors. theta energy: -103.506
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -1079.424965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.424965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.772833 (E_RNA)
where:
Base-Base interactions energy: -735.039
where: short stacking energy: -323.125
Base-Backbone interact. energy: -1.620
local terms energy: -343.113364
where:
bonds (distance) C4'-P energy: -66.514
bonds (distance) P-C4' energy: -62.961
flat angles C4'-P-C4' energy: -70.851
flat angles P-C4'-P energy: -47.306
tors. eta vs tors. theta energy: -95.482
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -1072.504016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.504016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.964808 (E_RNA)
where:
Base-Base interactions energy: -731.741
where: short stacking energy: -331.921
Base-Backbone interact. energy: 0.256
local terms energy: -341.479651
where:
bonds (distance) C4'-P energy: -65.361
bonds (distance) P-C4' energy: -62.814
flat angles C4'-P-C4' energy: -69.332
flat angles P-C4'-P energy: -51.694
tors. eta vs tors. theta energy: -92.278
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -948.884893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.884893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.550306 (E_RNA)
where:
Base-Base interactions energy: -669.181
where: short stacking energy: -297.206
Base-Backbone interact. energy: 0.247
local terms energy: -280.616225
where:
bonds (distance) C4'-P energy: -37.760
bonds (distance) P-C4' energy: -60.664
flat angles C4'-P-C4' energy: -72.056
flat angles P-C4'-P energy: -46.633
tors. eta vs tors. theta energy: -63.503
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: 7
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -963.905791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.905791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.376023 (E_RNA)
where:
Base-Base interactions energy: -658.701
where: short stacking energy: -282.206
Base-Backbone interact. energy: 1.843
local terms energy: -308.517939
where:
bonds (distance) C4'-P energy: -58.624
bonds (distance) P-C4' energy: -54.430
flat angles C4'-P-C4' energy: -72.685
flat angles P-C4'-P energy: -50.575
tors. eta vs tors. theta energy: -72.205
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: 8, replica: 8
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -836.146099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.146099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.891360 (E_RNA)
where:
Base-Base interactions energy: -581.580
where: short stacking energy: -247.378
Base-Backbone interact. energy: -0.965
local terms energy: -254.345546
where:
bonds (distance) C4'-P energy: -56.760
bonds (distance) P-C4' energy: -51.656
flat angles C4'-P-C4' energy: -54.804
flat angles P-C4'-P energy: -36.746
tors. eta vs tors. theta energy: -54.379
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: 9, replica: 1
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -723.772060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.772060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.985287 (E_RNA)
where:
Base-Base interactions energy: -483.396
where: short stacking energy: -204.421
Base-Backbone interact. energy: 0.108
local terms energy: -250.697589
where:
bonds (distance) C4'-P energy: -45.821
bonds (distance) P-C4' energy: -64.157
flat angles C4'-P-C4' energy: -60.152
flat angles P-C4'-P energy: -33.972
tors. eta vs tors. theta energy: -46.596
Dist. restrs. and SS energy: 10.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -719.256357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.256357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.362238 (E_RNA)
where:
Base-Base interactions energy: -479.192
where: short stacking energy: -200.576
Base-Backbone interact. energy: 3.796
local terms energy: -244.966313
where:
bonds (distance) C4'-P energy: -49.084
bonds (distance) P-C4' energy: -59.189
flat angles C4'-P-C4' energy: -66.282
flat angles P-C4'-P energy: -31.945
tors. eta vs tors. theta energy: -38.466
Dist. restrs. and SS energy: 1.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -1203.809709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.809709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.353776 (E_RNA)
where:
Base-Base interactions energy: -823.045
where: short stacking energy: -380.101
Base-Backbone interact. energy: -2.091
local terms energy: -379.217890
where:
bonds (distance) C4'-P energy: -66.150
bonds (distance) P-C4' energy: -71.065
flat angles C4'-P-C4' energy: -79.908
flat angles P-C4'-P energy: -50.402
tors. eta vs tors. theta energy: -111.693
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: 2, replica: 4
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -1201.785480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.785480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.469262 (E_RNA)
where:
Base-Base interactions energy: -835.446
where: short stacking energy: -349.821
Base-Backbone interact. energy: 1.220
local terms energy: -368.243141
where:
bonds (distance) C4'-P energy: -65.426
bonds (distance) P-C4' energy: -71.823
flat angles C4'-P-C4' energy: -76.527
flat angles P-C4'-P energy: -55.321
tors. eta vs tors. theta energy: -99.147
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: 3, replica: 10
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -1168.360800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.360800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.817826 (E_RNA)
where:
Base-Base interactions energy: -810.741
where: short stacking energy: -356.175
Base-Backbone interact. energy: -0.749
local terms energy: -357.327648
where:
bonds (distance) C4'-P energy: -67.744
bonds (distance) P-C4' energy: -64.823
flat angles C4'-P-C4' energy: -84.000
flat angles P-C4'-P energy: -42.560
tors. eta vs tors. theta energy: -98.201
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -1072.859182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.859182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.129869 (E_RNA)
where:
Base-Base interactions energy: -728.201
where: short stacking energy: -327.555
Base-Backbone interact. energy: 0.111
local terms energy: -345.039543
where:
bonds (distance) C4'-P energy: -62.279
bonds (distance) P-C4' energy: -65.264
flat angles C4'-P-C4' energy: -72.595
flat angles P-C4'-P energy: -55.215
tors. eta vs tors. theta energy: -89.687
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -1074.359906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.359906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.059084 (E_RNA)
where:
Base-Base interactions energy: -729.731
where: short stacking energy: -316.798
Base-Backbone interact. energy: -0.568
local terms energy: -344.760281
where:
bonds (distance) C4'-P energy: -60.616
bonds (distance) P-C4' energy: -66.354
flat angles C4'-P-C4' energy: -73.463
flat angles P-C4'-P energy: -43.867
tors. eta vs tors. theta energy: -100.461
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -957.750596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.750596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.328185 (E_RNA)
where:
Base-Base interactions energy: -662.775
where: short stacking energy: -281.945
Base-Backbone interact. energy: -0.808
local terms energy: -294.745350
where:
bonds (distance) C4'-P energy: -57.216
bonds (distance) P-C4' energy: -65.755
flat angles C4'-P-C4' energy: -75.708
flat angles P-C4'-P energy: -30.404
tors. eta vs tors. theta energy: -65.663
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -972.163693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.163693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.422921 (E_RNA)
where:
Base-Base interactions energy: -661.397
where: short stacking energy: -295.495
Base-Backbone interact. energy: -0.450
local terms energy: -312.575873
where:
bonds (distance) C4'-P energy: -55.418
bonds (distance) P-C4' energy: -68.102
flat angles C4'-P-C4' energy: -67.350
flat angles P-C4'-P energy: -36.011
tors. eta vs tors. theta energy: -85.695
Dist. restrs. and SS energy: 2.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -810.659305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.659305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.390724 (E_RNA)
where:
Base-Base interactions energy: -566.064
where: short stacking energy: -233.305
Base-Backbone interact. energy: 2.285
local terms energy: -247.612079
where:
bonds (distance) C4'-P energy: -49.690
bonds (distance) P-C4' energy: -66.532
flat angles C4'-P-C4' energy: -40.762
flat angles P-C4'-P energy: -39.736
tors. eta vs tors. theta energy: -50.892
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -762.218601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.218601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.063189 (E_RNA)
where:
Base-Base interactions energy: -484.506
where: short stacking energy: -217.914
Base-Backbone interact. energy: 0.617
local terms energy: -280.174404
where:
bonds (distance) C4'-P energy: -64.005
bonds (distance) P-C4' energy: -54.741
flat angles C4'-P-C4' energy: -63.301
flat angles P-C4'-P energy: -47.595
tors. eta vs tors. theta energy: -50.533
Dist. restrs. and SS energy: 1.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -724.285854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.285854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.986112 (E_RNA)
where:
Base-Base interactions energy: -475.535
where: short stacking energy: -196.888
Base-Backbone interact. energy: -1.616
local terms energy: -247.834541
where:
bonds (distance) C4'-P energy: -51.992
bonds (distance) P-C4' energy: -59.215
flat angles C4'-P-C4' energy: -55.760
flat angles P-C4'-P energy: -40.825
tors. eta vs tors. theta energy: -40.043
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -1210.794449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.794449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.749597 (E_RNA)
where:
Base-Base interactions energy: -837.233
where: short stacking energy: -363.752
Base-Backbone interact. energy: 1.004
local terms energy: -375.520823
where:
bonds (distance) C4'-P energy: -70.139
bonds (distance) P-C4' energy: -73.091
flat angles C4'-P-C4' energy: -79.112
flat angles P-C4'-P energy: -50.505
tors. eta vs tors. theta energy: -102.675
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: 3
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -1208.102540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.102540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.010634 (E_RNA)
where:
Base-Base interactions energy: -815.577
where: short stacking energy: -372.891
Base-Backbone interact. energy: -0.620
local terms energy: -392.813679
where:
bonds (distance) C4'-P energy: -73.032
bonds (distance) P-C4' energy: -64.468
flat angles C4'-P-C4' energy: -80.555
flat angles P-C4'-P energy: -60.052
tors. eta vs tors. theta energy: -114.706
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: 10
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -1167.517585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.517585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.901160 (E_RNA)
where:
Base-Base interactions energy: -805.819
where: short stacking energy: -352.247
Base-Backbone interact. energy: -0.591
local terms energy: -361.491431
where:
bonds (distance) C4'-P energy: -69.399
bonds (distance) P-C4' energy: -61.547
flat angles C4'-P-C4' energy: -78.013
flat angles P-C4'-P energy: -56.728
tors. eta vs tors. theta energy: -95.805
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: 2
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -1103.877193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.877193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.649001 (E_RNA)
where:
Base-Base interactions energy: -753.207
where: short stacking energy: -333.894
Base-Backbone interact. energy: -1.766
local terms energy: -349.675022
where:
bonds (distance) C4'-P energy: -58.955
bonds (distance) P-C4' energy: -74.699
flat angles C4'-P-C4' energy: -74.362
flat angles P-C4'-P energy: -46.112
tors. eta vs tors. theta energy: -95.547
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: 5, replica: 9
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -1047.427901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.427901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.580104 (E_RNA)
where:
Base-Base interactions energy: -747.314
where: short stacking energy: -334.820
Base-Backbone interact. energy: -1.149
local terms energy: -300.116614
where:
bonds (distance) C4'-P energy: -57.973
bonds (distance) P-C4' energy: -46.207
flat angles C4'-P-C4' energy: -63.627
flat angles P-C4'-P energy: -35.593
tors. eta vs tors. theta energy: -96.717
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -931.412218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.412218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.695759 (E_RNA)
where:
Base-Base interactions energy: -616.438
where: short stacking energy: -262.386
Base-Backbone interact. energy: -0.950
local terms energy: -315.307677
where:
bonds (distance) C4'-P energy: -65.396
bonds (distance) P-C4' energy: -69.746
flat angles C4'-P-C4' energy: -60.150
flat angles P-C4'-P energy: -46.783
tors. eta vs tors. theta energy: -73.234
Dist. restrs. and SS energy: 1.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -966.094547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.094547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.656990 (E_RNA)
where:
Base-Base interactions energy: -670.067
where: short stacking energy: -283.675
Base-Backbone interact. energy: -2.307
local terms energy: -294.283509
where:
bonds (distance) C4'-P energy: -52.470
bonds (distance) P-C4' energy: -65.513
flat angles C4'-P-C4' energy: -70.803
flat angles P-C4'-P energy: -28.071
tors. eta vs tors. theta energy: -77.426
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -821.506407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.506407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.339687 (E_RNA)
where:
Base-Base interactions energy: -543.941
where: short stacking energy: -237.121
Base-Backbone interact. energy: 0.690
local terms energy: -279.089324
where:
bonds (distance) C4'-P energy: -66.560
bonds (distance) P-C4' energy: -53.578
flat angles C4'-P-C4' energy: -65.490
flat angles P-C4'-P energy: -36.469
tors. eta vs tors. theta energy: -56.991
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -776.396573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.396573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.104362 (E_RNA)
where:
Base-Base interactions energy: -507.661
where: short stacking energy: -213.749
Base-Backbone interact. energy: 0.238
local terms energy: -269.680894
where:
bonds (distance) C4'-P energy: -56.104
bonds (distance) P-C4' energy: -64.924
flat angles C4'-P-C4' energy: -69.420
flat angles P-C4'-P energy: -39.623
tors. eta vs tors. theta energy: -39.610
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -732.804358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.804358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.049887 (E_RNA)
where:
Base-Base interactions energy: -501.329
where: short stacking energy: -218.041
Base-Backbone interact. energy: -0.786
local terms energy: -232.935615
where:
bonds (distance) C4'-P energy: -53.201
bonds (distance) P-C4' energy: -47.360
flat angles C4'-P-C4' energy: -48.962
flat angles P-C4'-P energy: -38.419
tors. eta vs tors. theta energy: -44.994
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: 1, replica: 4
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -1198.681004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.681004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.979472 (E_RNA)
where:
Base-Base interactions energy: -814.439
where: short stacking energy: -340.485
Base-Backbone interact. energy: -3.817
local terms energy: -380.723311
where:
bonds (distance) C4'-P energy: -78.895
bonds (distance) P-C4' energy: -72.394
flat angles C4'-P-C4' energy: -78.523
flat angles P-C4'-P energy: -51.884
tors. eta vs tors. theta energy: -99.028
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -1175.726627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.726627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.082228 (E_RNA)
where:
Base-Base interactions energy: -821.319
where: short stacking energy: -379.605
Base-Backbone interact. energy: -0.389
local terms energy: -354.374659
where:
bonds (distance) C4'-P energy: -61.144
bonds (distance) P-C4' energy: -69.533
flat angles C4'-P-C4' energy: -79.440
flat angles P-C4'-P energy: -42.124
tors. eta vs tors. theta energy: -102.134
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: 10
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -1166.703604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.703604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.712225 (E_RNA)
where:
Base-Base interactions energy: -811.311
where: short stacking energy: -355.224
Base-Backbone interact. energy: -3.157
local terms energy: -353.243837
where:
bonds (distance) C4'-P energy: -57.729
bonds (distance) P-C4' energy: -67.041
flat angles C4'-P-C4' energy: -70.264
flat angles P-C4'-P energy: -56.536
tors. eta vs tors. theta energy: -101.674
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: 4, replica: 2
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -1101.224070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.224070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.550786 (E_RNA)
where:
Base-Base interactions energy: -759.581
where: short stacking energy: -338.788
Base-Backbone interact. energy: -0.519
local terms energy: -341.449819
where:
bonds (distance) C4'-P energy: -53.035
bonds (distance) P-C4' energy: -61.728
flat angles C4'-P-C4' energy: -77.108
flat angles P-C4'-P energy: -55.100
tors. eta vs tors. theta energy: -94.479
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: 5, replica: 9
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -1095.806397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.806397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.284931 (E_RNA)
where:
Base-Base interactions energy: -747.790
where: short stacking energy: -330.738
Base-Backbone interact. energy: 2.260
local terms energy: -350.754638
where:
bonds (distance) C4'-P energy: -58.872
bonds (distance) P-C4' energy: -72.249
flat angles C4'-P-C4' energy: -77.678
flat angles P-C4'-P energy: -44.018
tors. eta vs tors. theta energy: -97.938
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: 6, replica: 7
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -1006.555731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.555731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.028959 (E_RNA)
where:
Base-Base interactions energy: -698.813
where: short stacking energy: -292.963
Base-Backbone interact. energy: 1.964
local terms energy: -310.179446
where:
bonds (distance) C4'-P energy: -57.247
bonds (distance) P-C4' energy: -65.362
flat angles C4'-P-C4' energy: -67.529
flat angles P-C4'-P energy: -32.208
tors. eta vs tors. theta energy: -87.834
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -900.146325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.146325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.462296 (E_RNA)
where:
Base-Base interactions energy: -593.195
where: short stacking energy: -256.416
Base-Backbone interact. energy: -1.269
local terms energy: -306.997874
where:
bonds (distance) C4'-P energy: -66.617
bonds (distance) P-C4' energy: -53.668
flat angles C4'-P-C4' energy: -78.198
flat angles P-C4'-P energy: -43.626
tors. eta vs tors. theta energy: -64.888
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -801.657423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.657423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.018839 (E_RNA)
where:
Base-Base interactions energy: -519.224
where: short stacking energy: -228.088
Base-Backbone interact. energy: -0.328
local terms energy: -282.466737
where:
bonds (distance) C4'-P energy: -59.730
bonds (distance) P-C4' energy: -72.146
flat angles C4'-P-C4' energy: -61.791
flat angles P-C4'-P energy: -39.529
tors. eta vs tors. theta energy: -49.270
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -725.548988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.548988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.705794 (E_RNA)
where:
Base-Base interactions energy: -481.768
where: short stacking energy: -209.001
Base-Backbone interact. energy: 2.681
local terms energy: -248.618354
where:
bonds (distance) C4'-P energy: -51.851
bonds (distance) P-C4' energy: -66.516
flat angles C4'-P-C4' energy: -56.892
flat angles P-C4'-P energy: -38.801
tors. eta vs tors. theta energy: -34.558
Dist. restrs. and SS energy: 2.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -755.096225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.096225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.753428 (E_RNA)
where:
Base-Base interactions energy: -507.929
where: short stacking energy: -224.214
Base-Backbone interact. energy: -0.726
local terms energy: -247.097853
where:
bonds (distance) C4'-P energy: -54.790
bonds (distance) P-C4' energy: -57.587
flat angles C4'-P-C4' energy: -47.973
flat angles P-C4'-P energy: -29.339
tors. eta vs tors. theta energy: -57.409
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: 1, replica: 4
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -1204.745164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.745164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.092266 (E_RNA)
where:
Base-Base interactions energy: -834.808
where: short stacking energy: -350.757
Base-Backbone interact. energy: -1.253
local terms energy: -369.031828
where:
bonds (distance) C4'-P energy: -67.133
bonds (distance) P-C4' energy: -71.114
flat angles C4'-P-C4' energy: -75.614
flat angles P-C4'-P energy: -54.220
tors. eta vs tors. theta energy: -100.950
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -1173.016801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.016801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.346530 (E_RNA)
where:
Base-Base interactions energy: -806.310
where: short stacking energy: -363.154
Base-Backbone interact. energy: -0.002
local terms energy: -367.034273
where:
bonds (distance) C4'-P energy: -63.451
bonds (distance) P-C4' energy: -65.851
flat angles C4'-P-C4' energy: -73.590
flat angles P-C4'-P energy: -51.243
tors. eta vs tors. theta energy: -112.900
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: 10
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -1149.208508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.208508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.093735 (E_RNA)
where:
Base-Base interactions energy: -788.936
where: short stacking energy: -312.595
Base-Backbone interact. energy: -2.252
local terms energy: -358.905900
where:
bonds (distance) C4'-P energy: -68.823
bonds (distance) P-C4' energy: -72.959
flat angles C4'-P-C4' energy: -83.434
flat angles P-C4'-P energy: -46.322
tors. eta vs tors. theta energy: -87.368
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: 4, replica: 2
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -1086.701274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.701274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.003918 (E_RNA)
where:
Base-Base interactions energy: -743.613
where: short stacking energy: -317.579
Base-Backbone interact. energy: -0.098
local terms energy: -343.292759
where:
bonds (distance) C4'-P energy: -63.162
bonds (distance) P-C4' energy: -62.199
flat angles C4'-P-C4' energy: -78.336
flat angles P-C4'-P energy: -42.282
tors. eta vs tors. theta energy: -97.314
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -1113.512287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.512287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.069671 (E_RNA)
where:
Base-Base interactions energy: -762.062
where: short stacking energy: -354.544
Base-Backbone interact. energy: -1.619
local terms energy: -350.388803
where:
bonds (distance) C4'-P energy: -62.909
bonds (distance) P-C4' energy: -56.569
flat angles C4'-P-C4' energy: -74.332
flat angles P-C4'-P energy: -49.560
tors. eta vs tors. theta energy: -107.019
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: 6, replica: 7
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -946.570709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.570709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.986471 (E_RNA)
where:
Base-Base interactions energy: -638.679
where: short stacking energy: -287.228
Base-Backbone interact. energy: -1.759
local terms energy: -306.548273
where:
bonds (distance) C4'-P energy: -57.818
bonds (distance) P-C4' energy: -66.830
flat angles C4'-P-C4' energy: -67.467
flat angles P-C4'-P energy: -37.770
tors. eta vs tors. theta energy: -76.663
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: 7, replica: 5
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -897.933916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.933916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.693460 (E_RNA)
where:
Base-Base interactions energy: -610.363
where: short stacking energy: -277.557
Base-Backbone interact. energy: -0.044
local terms energy: -288.287344
where:
bonds (distance) C4'-P energy: -61.587
bonds (distance) P-C4' energy: -48.236
flat angles C4'-P-C4' energy: -67.299
flat angles P-C4'-P energy: -39.943
tors. eta vs tors. theta energy: -71.222
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: 8, replica: 8
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -856.480759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.480759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.244112 (E_RNA)
where:
Base-Base interactions energy: -568.489
where: short stacking energy: -243.446
Base-Backbone interact. energy: 1.311
local terms energy: -290.067017
where:
bonds (distance) C4'-P energy: -63.642
bonds (distance) P-C4' energy: -64.176
flat angles C4'-P-C4' energy: -58.819
flat angles P-C4'-P energy: -40.426
tors. eta vs tors. theta energy: -63.005
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: 9, replica: 1
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -764.477798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.477798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.257257 (E_RNA)
where:
Base-Base interactions energy: -509.965
where: short stacking energy: -212.009
Base-Backbone interact. energy: -1.090
local terms energy: -254.202159
where:
bonds (distance) C4'-P energy: -61.911
bonds (distance) P-C4' energy: -66.606
flat angles C4'-P-C4' energy: -47.910
flat angles P-C4'-P energy: -42.862
tors. eta vs tors. theta energy: -34.914
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: 10, replica: 6
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -686.200243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.200243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.681312 (E_RNA)
where:
Base-Base interactions energy: -462.202
where: short stacking energy: -198.208
Base-Backbone interact. energy: 0.131
local terms energy: -231.611138
where:
bonds (distance) C4'-P energy: -58.632
bonds (distance) P-C4' energy: -47.847
flat angles C4'-P-C4' energy: -56.946
flat angles P-C4'-P energy: -31.190
tors. eta vs tors. theta energy: -36.996
Dist. restrs. and SS energy: 7.481 (S_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: 159
Temperature: 0.900000
Total energy: -1215.375220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.375220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.657655 (E_RNA)
where:
Base-Base interactions energy: -841.771
where: short stacking energy: -338.552
Base-Backbone interact. energy: -2.279
local terms energy: -371.607967
where:
bonds (distance) C4'-P energy: -68.311
bonds (distance) P-C4' energy: -71.996
flat angles C4'-P-C4' energy: -73.834
flat angles P-C4'-P energy: -55.579
tors. eta vs tors. theta energy: -101.888
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: 2, replica: 10
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -1192.959007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.959007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.354344 (E_RNA)
where:
Base-Base interactions energy: -815.471
where: short stacking energy: -345.860
Base-Backbone interact. energy: -2.292
local terms energy: -375.590826
where:
bonds (distance) C4'-P energy: -70.341
bonds (distance) P-C4' energy: -71.215
flat angles C4'-P-C4' energy: -82.729
flat angles P-C4'-P energy: -47.597
tors. eta vs tors. theta energy: -103.708
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -1151.478971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.478971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.796608 (E_RNA)
where:
Base-Base interactions energy: -783.778
where: short stacking energy: -353.517
Base-Backbone interact. energy: -1.761
local terms energy: -366.257667
where:
bonds (distance) C4'-P energy: -71.904
bonds (distance) P-C4' energy: -60.737
flat angles C4'-P-C4' energy: -77.315
flat angles P-C4'-P energy: -54.048
tors. eta vs tors. theta energy: -102.254
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: 9
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -1144.485850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.485850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.867681 (E_RNA)
where:
Base-Base interactions energy: -781.417
where: short stacking energy: -335.742
Base-Backbone interact. energy: -0.925
local terms energy: -362.525375
where:
bonds (distance) C4'-P energy: -65.000
bonds (distance) P-C4' energy: -70.656
flat angles C4'-P-C4' energy: -76.772
flat angles P-C4'-P energy: -46.625
tors. eta vs tors. theta energy: -103.472
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -1061.234484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.234484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.044862 (E_RNA)
where:
Base-Base interactions energy: -704.732
where: short stacking energy: -308.043
Base-Backbone interact. energy: 0.173
local terms energy: -357.485622
where:
bonds (distance) C4'-P energy: -69.366
bonds (distance) P-C4' energy: -75.106
flat angles C4'-P-C4' energy: -81.427
flat angles P-C4'-P energy: -41.215
tors. eta vs tors. theta energy: -90.373
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -928.660030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.660030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.170146 (E_RNA)
where:
Base-Base interactions energy: -637.172
where: short stacking energy: -287.242
Base-Backbone interact. energy: -0.011
local terms energy: -291.986862
where:
bonds (distance) C4'-P energy: -60.268
bonds (distance) P-C4' energy: -53.974
flat angles C4'-P-C4' energy: -62.964
flat angles P-C4'-P energy: -44.576
tors. eta vs tors. theta energy: -70.205
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: 7, replica: 7
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -918.356238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.356238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.489036 (E_RNA)
where:
Base-Base interactions energy: -620.164
where: short stacking energy: -251.297
Base-Backbone interact. energy: 0.385
local terms energy: -299.710547
where:
bonds (distance) C4'-P energy: -66.973
bonds (distance) P-C4' energy: -61.471
flat angles C4'-P-C4' energy: -62.786
flat angles P-C4'-P energy: -35.589
tors. eta vs tors. theta energy: -72.892
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -790.766527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.766527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.290442 (E_RNA)
where:
Base-Base interactions energy: -506.141
where: short stacking energy: -208.572
Base-Backbone interact. energy: -2.659
local terms energy: -282.490689
where:
bonds (distance) C4'-P energy: -75.734
bonds (distance) P-C4' energy: -49.166
flat angles C4'-P-C4' energy: -66.302
flat angles P-C4'-P energy: -34.972
tors. eta vs tors. theta energy: -56.317
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: 9, replica: 8
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -828.255141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.255141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.571349 (E_RNA)
where:
Base-Base interactions energy: -542.412
where: short stacking energy: -229.292
Base-Backbone interact. energy: -1.030
local terms energy: -286.129460
where:
bonds (distance) C4'-P energy: -70.788
bonds (distance) P-C4' energy: -65.047
flat angles C4'-P-C4' energy: -47.460
flat angles P-C4'-P energy: -43.314
tors. eta vs tors. theta energy: -59.520
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -683.633847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.633847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.993504 (E_RNA)
where:
Base-Base interactions energy: -460.443
where: short stacking energy: -192.782
Base-Backbone interact. energy: -0.128
local terms energy: -224.422418
where:
bonds (distance) C4'-P energy: -49.750
bonds (distance) P-C4' energy: -49.611
flat angles C4'-P-C4' energy: -46.434
flat angles P-C4'-P energy: -40.552
tors. eta vs tors. theta energy: -38.075
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: 1, replica: 4
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -1215.018927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.018927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.416689 (E_RNA)
where:
Base-Base interactions energy: -849.990
where: short stacking energy: -340.347
Base-Backbone interact. energy: -1.063
local terms energy: -364.363030
where:
bonds (distance) C4'-P energy: -73.067
bonds (distance) P-C4' energy: -69.933
flat angles C4'-P-C4' energy: -77.084
flat angles P-C4'-P energy: -51.660
tors. eta vs tors. theta energy: -92.619
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: 10
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -1204.561126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.561126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.109710 (E_RNA)
where:
Base-Base interactions energy: -834.846
where: short stacking energy: -362.633
Base-Backbone interact. energy: -0.766
local terms energy: -369.497326
where:
bonds (distance) C4'-P energy: -66.709
bonds (distance) P-C4' energy: -64.818
flat angles C4'-P-C4' energy: -74.629
flat angles P-C4'-P energy: -58.907
tors. eta vs tors. theta energy: -104.434
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: 3, replica: 9
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -1157.767565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.767565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.733184 (E_RNA)
where:
Base-Base interactions energy: -789.576
where: short stacking energy: -342.365
Base-Backbone interact. energy: -1.067
local terms energy: -368.090539
where:
bonds (distance) C4'-P energy: -68.437
bonds (distance) P-C4' energy: -66.550
flat angles C4'-P-C4' energy: -75.477
flat angles P-C4'-P energy: -48.743
tors. eta vs tors. theta energy: -108.884
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -1131.536693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.536693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.300279 (E_RNA)
where:
Base-Base interactions energy: -762.900
where: short stacking energy: -341.239
Base-Backbone interact. energy: -0.231
local terms energy: -369.169048
where:
bonds (distance) C4'-P energy: -58.337
bonds (distance) P-C4' energy: -72.406
flat angles C4'-P-C4' energy: -74.704
flat angles P-C4'-P energy: -50.825
tors. eta vs tors. theta energy: -112.898
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -1077.268914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.268914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.460242 (E_RNA)
where:
Base-Base interactions energy: -731.824
where: short stacking energy: -318.283
Base-Backbone interact. energy: 2.182
local terms energy: -347.817875
where:
bonds (distance) C4'-P energy: -69.664
bonds (distance) P-C4' energy: -54.774
flat angles C4'-P-C4' energy: -75.539
flat angles P-C4'-P energy: -51.977
tors. eta vs tors. theta energy: -95.863
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -923.480768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.480768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.190571 (E_RNA)
where:
Base-Base interactions energy: -630.064
where: short stacking energy: -265.685
Base-Backbone interact. energy: 0.883
local terms energy: -295.009374
where:
bonds (distance) C4'-P energy: -72.019
bonds (distance) P-C4' energy: -57.087
flat angles C4'-P-C4' energy: -64.550
flat angles P-C4'-P energy: -35.882
tors. eta vs tors. theta energy: -65.471
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: 7, replica: 7
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -923.481396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.481396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.542881 (E_RNA)
where:
Base-Base interactions energy: -639.686
where: short stacking energy: -271.918
Base-Backbone interact. energy: -1.202
local terms energy: -283.655349
where:
bonds (distance) C4'-P energy: -57.104
bonds (distance) P-C4' energy: -55.210
flat angles C4'-P-C4' energy: -60.680
flat angles P-C4'-P energy: -36.949
tors. eta vs tors. theta energy: -73.713
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -806.332525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.332525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.038171 (E_RNA)
where:
Base-Base interactions energy: -540.770
where: short stacking energy: -215.927
Base-Backbone interact. energy: 1.905
local terms energy: -268.173730
where:
bonds (distance) C4'-P energy: -57.270
bonds (distance) P-C4' energy: -50.430
flat angles C4'-P-C4' energy: -65.946
flat angles P-C4'-P energy: -46.038
tors. eta vs tors. theta energy: -48.490
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: 9, replica: 6
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -765.967931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.967931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.825738 (E_RNA)
where:
Base-Base interactions energy: -502.644
where: short stacking energy: -206.191
Base-Backbone interact. energy: -1.486
local terms energy: -262.694893
where:
bonds (distance) C4'-P energy: -66.570
bonds (distance) P-C4' energy: -52.702
flat angles C4'-P-C4' energy: -65.275
flat angles P-C4'-P energy: -34.901
tors. eta vs tors. theta energy: -43.247
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: 10, replica: 8
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -794.196249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.196249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.833476 (E_RNA)
where:
Base-Base interactions energy: -535.557
where: short stacking energy: -230.637
Base-Backbone interact. energy: -0.081
local terms energy: -260.195636
where:
bonds (distance) C4'-P energy: -44.581
bonds (distance) P-C4' energy: -44.608
flat angles C4'-P-C4' energy: -66.026
flat angles P-C4'-P energy: -37.685
tors. eta vs tors. theta energy: -67.296
Dist. restrs. and SS energy: 1.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -1219.695268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.695268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.294433 (E_RNA)
where:
Base-Base interactions energy: -854.356
where: short stacking energy: -368.182
Base-Backbone interact. energy: -1.221
local terms energy: -364.716979
where:
bonds (distance) C4'-P energy: -66.458
bonds (distance) P-C4' energy: -67.247
flat angles C4'-P-C4' energy: -79.044
flat angles P-C4'-P energy: -48.731
tors. eta vs tors. theta energy: -103.236
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -1228.644964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.644964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.019187 (E_RNA)
where:
Base-Base interactions energy: -858.288
where: short stacking energy: -363.717
Base-Backbone interact. energy: -1.733
local terms energy: -368.997386
where:
bonds (distance) C4'-P energy: -66.465
bonds (distance) P-C4' energy: -63.713
flat angles C4'-P-C4' energy: -78.662
flat angles P-C4'-P energy: -44.907
tors. eta vs tors. theta energy: -115.251
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -1141.903904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.903904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.480650 (E_RNA)
where:
Base-Base interactions energy: -777.018
where: short stacking energy: -337.815
Base-Backbone interact. energy: -2.137
local terms energy: -363.325294
where:
bonds (distance) C4'-P energy: -64.226
bonds (distance) P-C4' energy: -71.005
flat angles C4'-P-C4' energy: -70.668
flat angles P-C4'-P energy: -56.372
tors. eta vs tors. theta energy: -101.054
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -1126.930730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.930730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.394188 (E_RNA)
where:
Base-Base interactions energy: -773.916
where: short stacking energy: -342.326
Base-Backbone interact. energy: -2.382
local terms energy: -351.095844
where:
bonds (distance) C4'-P energy: -69.347
bonds (distance) P-C4' energy: -60.171
flat angles C4'-P-C4' energy: -68.552
flat angles P-C4'-P energy: -47.775
tors. eta vs tors. theta energy: -105.252
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -1052.271934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.271934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.461921 (E_RNA)
where:
Base-Base interactions energy: -717.058
where: short stacking energy: -306.295
Base-Backbone interact. energy: -1.816
local terms energy: -334.588453
where:
bonds (distance) C4'-P energy: -63.808
bonds (distance) P-C4' energy: -66.916
flat angles C4'-P-C4' energy: -66.528
flat angles P-C4'-P energy: -45.885
tors. eta vs tors. theta energy: -91.451
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: 7
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -968.299660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.299660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.658827 (E_RNA)
where:
Base-Base interactions energy: -662.696
where: short stacking energy: -294.736
Base-Backbone interact. energy: -0.293
local terms energy: -305.669929
where:
bonds (distance) C4'-P energy: -57.872
bonds (distance) P-C4' energy: -61.610
flat angles C4'-P-C4' energy: -65.108
flat angles P-C4'-P energy: -36.335
tors. eta vs tors. theta energy: -84.745
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -858.766203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.766203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.471991 (E_RNA)
where:
Base-Base interactions energy: -586.278
where: short stacking energy: -248.556
Base-Backbone interact. energy: 1.935
local terms energy: -275.128931
where:
bonds (distance) C4'-P energy: -62.885
bonds (distance) P-C4' energy: -56.680
flat angles C4'-P-C4' energy: -64.189
flat angles P-C4'-P energy: -31.663
tors. eta vs tors. theta energy: -59.712
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: 8, replica: 6
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -768.481117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.481117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.610927 (E_RNA)
where:
Base-Base interactions energy: -502.749
where: short stacking energy: -220.422
Base-Backbone interact. energy: -1.956
local terms energy: -264.906232
where:
bonds (distance) C4'-P energy: -63.704
bonds (distance) P-C4' energy: -61.367
flat angles C4'-P-C4' energy: -53.865
flat angles P-C4'-P energy: -43.692
tors. eta vs tors. theta energy: -42.278
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: 9, replica: 1
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -771.650131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.650131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.489394 (E_RNA)
where:
Base-Base interactions energy: -509.520
where: short stacking energy: -233.194
Base-Backbone interact. energy: -0.898
local terms energy: -262.072355
where:
bonds (distance) C4'-P energy: -44.786
bonds (distance) P-C4' energy: -58.837
flat angles C4'-P-C4' energy: -51.815
flat angles P-C4'-P energy: -49.654
tors. eta vs tors. theta energy: -56.981
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: 10, replica: 8
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -735.820962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.820962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.242034 (E_RNA)
where:
Base-Base interactions energy: -493.887
where: short stacking energy: -205.652
Base-Backbone interact. energy: -1.625
local terms energy: -241.730052
where:
bonds (distance) C4'-P energy: -46.825
bonds (distance) P-C4' energy: -61.126
flat angles C4'-P-C4' energy: -52.431
flat angles P-C4'-P energy: -28.037
tors. eta vs tors. theta energy: -53.312
Dist. restrs. and SS energy: 1.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -1250.721982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.721982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.751704 (E_RNA)
where:
Base-Base interactions energy: -854.025
where: short stacking energy: -365.912
Base-Backbone interact. energy: -2.870
local terms energy: -393.856207
where:
bonds (distance) C4'-P energy: -78.123
bonds (distance) P-C4' energy: -75.582
flat angles C4'-P-C4' energy: -79.427
flat angles P-C4'-P energy: -53.798
tors. eta vs tors. theta energy: -106.927
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -1200.528933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.528933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.800299 (E_RNA)
where:
Base-Base interactions energy: -831.671
where: short stacking energy: -352.333
Base-Backbone interact. energy: 1.118
local terms energy: -370.247467
where:
bonds (distance) C4'-P energy: -58.355
bonds (distance) P-C4' energy: -71.460
flat angles C4'-P-C4' energy: -84.076
flat angles P-C4'-P energy: -53.197
tors. eta vs tors. theta energy: -103.159
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -1202.543370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.543370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.818778 (E_RNA)
where:
Base-Base interactions energy: -817.869
where: short stacking energy: -372.686
Base-Backbone interact. energy: -1.695
local terms energy: -383.255017
where:
bonds (distance) C4'-P energy: -69.398
bonds (distance) P-C4' energy: -61.529
flat angles C4'-P-C4' energy: -80.576
flat angles P-C4'-P energy: -56.521
tors. eta vs tors. theta energy: -115.231
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -1129.408301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.408301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.628545 (E_RNA)
where:
Base-Base interactions energy: -769.390
where: short stacking energy: -348.729
Base-Backbone interact. energy: -1.182
local terms energy: -360.055980
where:
bonds (distance) C4'-P energy: -73.359
bonds (distance) P-C4' energy: -61.041
flat angles C4'-P-C4' energy: -76.311
flat angles P-C4'-P energy: -47.007
tors. eta vs tors. theta energy: -102.338
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -1094.257352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.257352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.454946 (E_RNA)
where:
Base-Base interactions energy: -732.875
where: short stacking energy: -323.442
Base-Backbone interact. energy: 1.068
local terms energy: -362.648674
where:
bonds (distance) C4'-P energy: -57.062
bonds (distance) P-C4' energy: -70.419
flat angles C4'-P-C4' energy: -79.598
flat angles P-C4'-P energy: -54.200
tors. eta vs tors. theta energy: -101.369
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -975.937213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.937213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.819572 (E_RNA)
where:
Base-Base interactions energy: -679.701
where: short stacking energy: -289.404
Base-Backbone interact. energy: 1.253
local terms energy: -298.372260
where:
bonds (distance) C4'-P energy: -45.441
bonds (distance) P-C4' energy: -64.001
flat angles C4'-P-C4' energy: -63.582
flat angles P-C4'-P energy: -42.916
tors. eta vs tors. theta energy: -82.433
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: 7, replica: 5
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -885.312561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.312561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.697721 (E_RNA)
where:
Base-Base interactions energy: -621.129
where: short stacking energy: -239.108
Base-Backbone interact. energy: -1.073
local terms energy: -265.495275
where:
bonds (distance) C4'-P energy: -52.347
bonds (distance) P-C4' energy: -61.180
flat angles C4'-P-C4' energy: -54.936
flat angles P-C4'-P energy: -38.264
tors. eta vs tors. theta energy: -58.769
Dist. restrs. and SS energy: 2.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -830.714342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.714342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.728161 (E_RNA)
where:
Base-Base interactions energy: -553.053
where: short stacking energy: -238.786
Base-Backbone interact. energy: 2.265
local terms energy: -280.940611
where:
bonds (distance) C4'-P energy: -53.403
bonds (distance) P-C4' energy: -54.923
flat angles C4'-P-C4' energy: -68.104
flat angles P-C4'-P energy: -40.961
tors. eta vs tors. theta energy: -63.550
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: 9, replica: 8
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -823.684269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.684269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.460297 (E_RNA)
where:
Base-Base interactions energy: -556.810
where: short stacking energy: -233.813
Base-Backbone interact. energy: -1.268
local terms energy: -266.382517
where:
bonds (distance) C4'-P energy: -54.003
bonds (distance) P-C4' energy: -63.822
flat angles C4'-P-C4' energy: -63.429
flat angles P-C4'-P energy: -30.328
tors. eta vs tors. theta energy: -54.800
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: 10, replica: 1
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -716.702220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.702220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.306125 (E_RNA)
where:
Base-Base interactions energy: -492.495
where: short stacking energy: -188.426
Base-Backbone interact. energy: 2.886
local terms energy: -227.697868
where:
bonds (distance) C4'-P energy: -49.281
bonds (distance) P-C4' energy: -53.152
flat angles C4'-P-C4' energy: -52.345
flat angles P-C4'-P energy: -34.212
tors. eta vs tors. theta energy: -38.707
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: 1, replica: 10
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -1226.699786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.699786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.224401 (E_RNA)
where:
Base-Base interactions energy: -853.027
where: short stacking energy: -362.584
Base-Backbone interact. energy: -0.169
local terms energy: -374.028453
where:
bonds (distance) C4'-P energy: -75.420
bonds (distance) P-C4' energy: -73.897
flat angles C4'-P-C4' energy: -77.968
flat angles P-C4'-P energy: -36.911
tors. eta vs tors. theta energy: -109.833
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: 9
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -1220.794775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.794775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.091091 (E_RNA)
where:
Base-Base interactions energy: -840.922
where: short stacking energy: -374.719
Base-Backbone interact. energy: 4.045
local terms energy: -384.213922
where:
bonds (distance) C4'-P energy: -64.918
bonds (distance) P-C4' energy: -65.452
flat angles C4'-P-C4' energy: -84.071
flat angles P-C4'-P energy: -55.696
tors. eta vs tors. theta energy: -114.078
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -1187.114822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.114822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.160091 (E_RNA)
where:
Base-Base interactions energy: -822.325
where: short stacking energy: -351.284
Base-Backbone interact. energy: -0.576
local terms energy: -365.258657
where:
bonds (distance) C4'-P energy: -71.363
bonds (distance) P-C4' energy: -79.185
flat angles C4'-P-C4' energy: -76.998
flat angles P-C4'-P energy: -42.590
tors. eta vs tors. theta energy: -95.123
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: 4, replica: 3
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -1107.862089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.862089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.472630 (E_RNA)
where:
Base-Base interactions energy: -742.524
where: short stacking energy: -345.439
Base-Backbone interact. energy: 3.672
local terms energy: -369.621051
where:
bonds (distance) C4'-P energy: -65.899
bonds (distance) P-C4' energy: -65.432
flat angles C4'-P-C4' energy: -75.188
flat angles P-C4'-P energy: -54.462
tors. eta vs tors. theta energy: -108.641
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: 5, replica: 2
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -1079.774698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.774698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.616973 (E_RNA)
where:
Base-Base interactions energy: -733.452
where: short stacking energy: -340.932
Base-Backbone interact. energy: -1.040
local terms energy: -346.124529
where:
bonds (distance) C4'-P energy: -61.355
bonds (distance) P-C4' energy: -61.305
flat angles C4'-P-C4' energy: -76.441
flat angles P-C4'-P energy: -49.923
tors. eta vs tors. theta energy: -97.099
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: 7
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -949.441029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.441029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.832830 (E_RNA)
where:
Base-Base interactions energy: -636.796
where: short stacking energy: -277.538
Base-Backbone interact. energy: -0.248
local terms energy: -315.789129
where:
bonds (distance) C4'-P energy: -63.747
bonds (distance) P-C4' energy: -51.609
flat angles C4'-P-C4' energy: -65.209
flat angles P-C4'-P energy: -50.792
tors. eta vs tors. theta energy: -84.432
Dist. restrs. and SS energy: 3.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -837.399346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.399346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.849396 (E_RNA)
where:
Base-Base interactions energy: -562.192
where: short stacking energy: -236.139
Base-Backbone interact. energy: -1.208
local terms energy: -274.448921
where:
bonds (distance) C4'-P energy: -58.096
bonds (distance) P-C4' energy: -62.510
flat angles C4'-P-C4' energy: -57.328
flat angles P-C4'-P energy: -35.580
tors. eta vs tors. theta energy: -60.935
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: 8, replica: 8
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -850.131668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.131668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.563881 (E_RNA)
where:
Base-Base interactions energy: -576.374
where: short stacking energy: -240.359
Base-Backbone interact. energy: -0.142
local terms energy: -274.048625
where:
bonds (distance) C4'-P energy: -55.364
bonds (distance) P-C4' energy: -46.419
flat angles C4'-P-C4' energy: -63.018
flat angles P-C4'-P energy: -57.361
tors. eta vs tors. theta energy: -51.886
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: 9, replica: 6
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -814.374806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.374806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.556301 (E_RNA)
where:
Base-Base interactions energy: -544.727
where: short stacking energy: -221.968
Base-Backbone interact. energy: -0.687
local terms energy: -270.142194
where:
bonds (distance) C4'-P energy: -59.859
bonds (distance) P-C4' energy: -59.607
flat angles C4'-P-C4' energy: -64.514
flat angles P-C4'-P energy: -34.563
tors. eta vs tors. theta energy: -51.599
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: 10, replica: 1
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -702.050292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.050292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.275290 (E_RNA)
where:
Base-Base interactions energy: -479.353
where: short stacking energy: -182.088
Base-Backbone interact. energy: 1.593
local terms energy: -226.515455
where:
bonds (distance) C4'-P energy: -42.882
bonds (distance) P-C4' energy: -60.147
flat angles C4'-P-C4' energy: -56.375
flat angles P-C4'-P energy: -33.623
tors. eta vs tors. theta energy: -33.489
Dist. restrs. and SS energy: 2.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -1218.316022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.316022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.710197 (E_RNA)
where:
Base-Base interactions energy: -856.635
where: short stacking energy: -384.407
Base-Backbone interact. energy: -1.042
local terms energy: -361.033444
where:
bonds (distance) C4'-P energy: -57.034
bonds (distance) P-C4' energy: -65.081
flat angles C4'-P-C4' energy: -82.094
flat angles P-C4'-P energy: -49.112
tors. eta vs tors. theta energy: -107.712
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -1197.856815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.856815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.079420 (E_RNA)
where:
Base-Base interactions energy: -813.913
where: short stacking energy: -382.787
Base-Backbone interact. energy: -0.902
local terms energy: -383.263626
where:
bonds (distance) C4'-P energy: -67.370
bonds (distance) P-C4' energy: -71.831
flat angles C4'-P-C4' energy: -77.259
flat angles P-C4'-P energy: -50.297
tors. eta vs tors. theta energy: -116.507
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -1172.352192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.352192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.832128 (E_RNA)
where:
Base-Base interactions energy: -817.284
where: short stacking energy: -334.096
Base-Backbone interact. energy: -0.786
local terms energy: -354.761389
where:
bonds (distance) C4'-P energy: -59.353
bonds (distance) P-C4' energy: -69.800
flat angles C4'-P-C4' energy: -81.059
flat angles P-C4'-P energy: -50.676
tors. eta vs tors. theta energy: -93.873
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: 3
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -1094.402227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.402227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.916618 (E_RNA)
where:
Base-Base interactions energy: -729.963
where: short stacking energy: -336.284
Base-Backbone interact. energy: -1.879
local terms energy: -363.075148
where:
bonds (distance) C4'-P energy: -68.075
bonds (distance) P-C4' energy: -55.554
flat angles C4'-P-C4' energy: -76.858
flat angles P-C4'-P energy: -58.611
tors. eta vs tors. theta energy: -103.977
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: 5, replica: 2
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -1072.959943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.959943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.323945 (E_RNA)
where:
Base-Base interactions energy: -722.984
where: short stacking energy: -319.728
Base-Backbone interact. energy: 0.342
local terms energy: -350.682154
where:
bonds (distance) C4'-P energy: -66.409
bonds (distance) P-C4' energy: -71.481
flat angles C4'-P-C4' energy: -67.988
flat angles P-C4'-P energy: -53.042
tors. eta vs tors. theta energy: -91.762
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: 7
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -959.991513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.991513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.544402 (E_RNA)
where:
Base-Base interactions energy: -656.043
where: short stacking energy: -276.505
Base-Backbone interact. energy: -0.539
local terms energy: -303.961806
where:
bonds (distance) C4'-P energy: -66.729
bonds (distance) P-C4' energy: -60.422
flat angles C4'-P-C4' energy: -61.030
flat angles P-C4'-P energy: -44.000
tors. eta vs tors. theta energy: -71.781
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: 7, replica: 8
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -859.859869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.859869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.313654 (E_RNA)
where:
Base-Base interactions energy: -579.805
where: short stacking energy: -244.672
Base-Backbone interact. energy: 0.242
local terms energy: -280.750398
where:
bonds (distance) C4'-P energy: -56.395
bonds (distance) P-C4' energy: -64.763
flat angles C4'-P-C4' energy: -46.532
flat angles P-C4'-P energy: -46.008
tors. eta vs tors. theta energy: -67.052
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -797.193113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.193113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.036401 (E_RNA)
where:
Base-Base interactions energy: -527.701
where: short stacking energy: -228.556
Base-Backbone interact. energy: -1.108
local terms energy: -269.226976
where:
bonds (distance) C4'-P energy: -63.714
bonds (distance) P-C4' energy: -59.190
flat angles C4'-P-C4' energy: -59.877
flat angles P-C4'-P energy: -33.055
tors. eta vs tors. theta energy: -53.391
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: 9, replica: 6
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -797.930641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.930641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.434993 (E_RNA)
where:
Base-Base interactions energy: -527.214
where: short stacking energy: -216.364
Base-Backbone interact. energy: -0.161
local terms energy: -271.060888
where:
bonds (distance) C4'-P energy: -68.681
bonds (distance) P-C4' energy: -57.802
flat angles C4'-P-C4' energy: -54.709
flat angles P-C4'-P energy: -39.467
tors. eta vs tors. theta energy: -50.402
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: 10, replica: 1
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -730.844268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.844268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.866474 (E_RNA)
where:
Base-Base interactions energy: -484.005
where: short stacking energy: -219.187
Base-Backbone interact. energy: 1.132
local terms energy: -250.992905
where:
bonds (distance) C4'-P energy: -49.011
bonds (distance) P-C4' energy: -57.777
flat angles C4'-P-C4' energy: -49.530
flat angles P-C4'-P energy: -42.492
tors. eta vs tors. theta energy: -52.184
Dist. restrs. and SS energy: 3.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -1244.748713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.748713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.944758 (E_RNA)
where:
Base-Base interactions energy: -865.837
where: short stacking energy: -357.836
Base-Backbone interact. energy: -1.929
local terms energy: -377.178582
where:
bonds (distance) C4'-P energy: -72.150
bonds (distance) P-C4' energy: -73.622
flat angles C4'-P-C4' energy: -78.636
flat angles P-C4'-P energy: -50.873
tors. eta vs tors. theta energy: -101.896
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -1206.061838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.061838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.053492 (E_RNA)
where:
Base-Base interactions energy: -842.099
where: short stacking energy: -362.233
Base-Backbone interact. energy: -0.739
local terms energy: -364.214915
where:
bonds (distance) C4'-P energy: -68.512
bonds (distance) P-C4' energy: -67.295
flat angles C4'-P-C4' energy: -79.738
flat angles P-C4'-P energy: -48.414
tors. eta vs tors. theta energy: -100.255
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: 3, replica: 9
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -1150.542839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.542839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.187909 (E_RNA)
where:
Base-Base interactions energy: -807.483
where: short stacking energy: -357.946
Base-Backbone interact. energy: -0.579
local terms energy: -343.125154
where:
bonds (distance) C4'-P energy: -62.015
bonds (distance) P-C4' energy: -55.126
flat angles C4'-P-C4' energy: -67.161
flat angles P-C4'-P energy: -54.052
tors. eta vs tors. theta energy: -104.771
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: 3
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -1079.764589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.764589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.223019 (E_RNA)
where:
Base-Base interactions energy: -740.229
where: short stacking energy: -346.921
Base-Backbone interact. energy: -2.365
local terms energy: -337.628973
where:
bonds (distance) C4'-P energy: -59.905
bonds (distance) P-C4' energy: -61.161
flat angles C4'-P-C4' energy: -71.036
flat angles P-C4'-P energy: -49.387
tors. eta vs tors. theta energy: -96.140
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: 5, replica: 2
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -1013.884611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.884611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.995370 (E_RNA)
where:
Base-Base interactions energy: -697.645
where: short stacking energy: -287.757
Base-Backbone interact. energy: 0.430
local terms energy: -317.780518
where:
bonds (distance) C4'-P energy: -48.206
bonds (distance) P-C4' energy: -65.353
flat angles C4'-P-C4' energy: -70.550
flat angles P-C4'-P energy: -45.649
tors. eta vs tors. theta energy: -88.023
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: 6, replica: 7
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -993.340434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.340434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.842084 (E_RNA)
where:
Base-Base interactions energy: -682.456
where: short stacking energy: -286.246
Base-Backbone interact. energy: -0.629
local terms energy: -310.757393
where:
bonds (distance) C4'-P energy: -69.549
bonds (distance) P-C4' energy: -61.779
flat angles C4'-P-C4' energy: -60.144
flat angles P-C4'-P energy: -38.888
tors. eta vs tors. theta energy: -80.397
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -883.436439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.436439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.171886 (E_RNA)
where:
Base-Base interactions energy: -595.969
where: short stacking energy: -237.419
Base-Backbone interact. energy: -0.820
local terms energy: -287.382784
where:
bonds (distance) C4'-P energy: -54.509
bonds (distance) P-C4' energy: -64.270
flat angles C4'-P-C4' energy: -67.541
flat angles P-C4'-P energy: -44.360
tors. eta vs tors. theta energy: -56.702
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -800.396466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.396466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.769121 (E_RNA)
where:
Base-Base interactions energy: -528.173
where: short stacking energy: -224.538
Base-Backbone interact. energy: -2.975
local terms energy: -269.621609
where:
bonds (distance) C4'-P energy: -46.925
bonds (distance) P-C4' energy: -65.910
flat angles C4'-P-C4' energy: -64.767
flat angles P-C4'-P energy: -40.075
tors. eta vs tors. theta energy: -51.945
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -766.626337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.626337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.924116 (E_RNA)
where:
Base-Base interactions energy: -507.036
where: short stacking energy: -215.768
Base-Backbone interact. energy: 1.152
local terms energy: -261.040965
where:
bonds (distance) C4'-P energy: -54.764
bonds (distance) P-C4' energy: -52.026
flat angles C4'-P-C4' energy: -64.080
flat angles P-C4'-P energy: -44.139
tors. eta vs tors. theta energy: -46.033
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -744.345756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.345756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.047735 (E_RNA)
where:
Base-Base interactions energy: -511.089
where: short stacking energy: -214.713
Base-Backbone interact. energy: 6.766
local terms energy: -240.724843
where:
bonds (distance) C4'-P energy: -52.521
bonds (distance) P-C4' energy: -48.294
flat angles C4'-P-C4' energy: -53.145
flat angles P-C4'-P energy: -40.388
tors. eta vs tors. theta energy: -46.377
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -1235.109157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.109157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.000558 (E_RNA)
where:
Base-Base interactions energy: -854.815
where: short stacking energy: -375.944
Base-Backbone interact. energy: -1.079
local terms energy: -380.106690
where:
bonds (distance) C4'-P energy: -69.582
bonds (distance) P-C4' energy: -70.103
flat angles C4'-P-C4' energy: -78.356
flat angles P-C4'-P energy: -53.741
tors. eta vs tors. theta energy: -108.324
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: 2, replica: 4
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -1209.792215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.792215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.326463 (E_RNA)
where:
Base-Base interactions energy: -847.493
where: short stacking energy: -366.225
Base-Backbone interact. energy: 0.896
local terms energy: -363.729111
where:
bonds (distance) C4'-P energy: -67.657
bonds (distance) P-C4' energy: -72.891
flat angles C4'-P-C4' energy: -80.274
flat angles P-C4'-P energy: -48.864
tors. eta vs tors. theta energy: -94.044
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: 3, replica: 9
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -1153.579383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.579383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.090890 (E_RNA)
where:
Base-Base interactions energy: -783.201
where: short stacking energy: -341.013
Base-Backbone interact. energy: -1.145
local terms energy: -369.745086
where:
bonds (distance) C4'-P energy: -51.510
bonds (distance) P-C4' energy: -78.553
flat angles C4'-P-C4' energy: -79.012
flat angles P-C4'-P energy: -50.179
tors. eta vs tors. theta energy: -110.491
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: 4, replica: 3
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -1088.388066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.388066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.102526 (E_RNA)
where:
Base-Base interactions energy: -749.609
where: short stacking energy: -341.115
Base-Backbone interact. energy: -1.440
local terms energy: -338.053672
where:
bonds (distance) C4'-P energy: -64.029
bonds (distance) P-C4' energy: -71.059
flat angles C4'-P-C4' energy: -71.066
flat angles P-C4'-P energy: -36.791
tors. eta vs tors. theta energy: -95.109
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: 5, replica: 2
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -1037.862412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.862412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.433082 (E_RNA)
where:
Base-Base interactions energy: -703.475
where: short stacking energy: -297.217
Base-Backbone interact. energy: -0.905
local terms energy: -334.052422
where:
bonds (distance) C4'-P energy: -66.570
bonds (distance) P-C4' energy: -67.904
flat angles C4'-P-C4' energy: -72.860
flat angles P-C4'-P energy: -44.227
tors. eta vs tors. theta energy: -82.491
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -962.157750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.157750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.274678 (E_RNA)
where:
Base-Base interactions energy: -642.732
where: short stacking energy: -265.970
Base-Backbone interact. energy: 1.094
local terms energy: -320.637273
where:
bonds (distance) C4'-P energy: -61.682
bonds (distance) P-C4' energy: -67.281
flat angles C4'-P-C4' energy: -72.813
flat angles P-C4'-P energy: -48.426
tors. eta vs tors. theta energy: -70.434
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -886.713414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.713414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.051295 (E_RNA)
where:
Base-Base interactions energy: -585.958
where: short stacking energy: -239.887
Base-Backbone interact. energy: 2.150
local terms energy: -303.243166
where:
bonds (distance) C4'-P energy: -66.748
bonds (distance) P-C4' energy: -67.041
flat angles C4'-P-C4' energy: -71.345
flat angles P-C4'-P energy: -36.904
tors. eta vs tors. theta energy: -61.204
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -815.726166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.726166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.584114 (E_RNA)
where:
Base-Base interactions energy: -528.982
where: short stacking energy: -243.668
Base-Backbone interact. energy: -0.548
local terms energy: -287.053905
where:
bonds (distance) C4'-P energy: -62.742
bonds (distance) P-C4' energy: -61.803
flat angles C4'-P-C4' energy: -63.766
flat angles P-C4'-P energy: -41.661
tors. eta vs tors. theta energy: -57.081
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: 9, replica: 1
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -761.368732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.368732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.870558 (E_RNA)
where:
Base-Base interactions energy: -503.871
where: short stacking energy: -211.313
Base-Backbone interact. energy: 2.907
local terms energy: -260.906404
where:
bonds (distance) C4'-P energy: -61.892
bonds (distance) P-C4' energy: -57.863
flat angles C4'-P-C4' energy: -62.030
flat angles P-C4'-P energy: -27.450
tors. eta vs tors. theta energy: -51.672
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -736.928487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.928487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.333685 (E_RNA)
where:
Base-Base interactions energy: -504.096
where: short stacking energy: -210.741
Base-Backbone interact. energy: 2.502
local terms energy: -235.739953
where:
bonds (distance) C4'-P energy: -54.163
bonds (distance) P-C4' energy: -43.716
flat angles C4'-P-C4' energy: -57.297
flat angles P-C4'-P energy: -40.375
tors. eta vs tors. theta energy: -40.190
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: 1, replica: 10
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -1229.942679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.942679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.268976 (E_RNA)
where:
Base-Base interactions energy: -847.091
where: short stacking energy: -378.390
Base-Backbone interact. energy: -0.881
local terms energy: -382.296990
where:
bonds (distance) C4'-P energy: -68.549
bonds (distance) P-C4' energy: -76.828
flat angles C4'-P-C4' energy: -79.191
flat angles P-C4'-P energy: -54.642
tors. eta vs tors. theta energy: -103.086
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: 4
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -1201.168477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.168477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.506409 (E_RNA)
where:
Base-Base interactions energy: -852.285
where: short stacking energy: -353.067
Base-Backbone interact. energy: 2.924
local terms energy: -354.145146
where:
bonds (distance) C4'-P energy: -71.422
bonds (distance) P-C4' energy: -67.762
flat angles C4'-P-C4' energy: -72.372
flat angles P-C4'-P energy: -45.863
tors. eta vs tors. theta energy: -96.726
Dist. restrs. and SS energy: 2.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -1153.824514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.824514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.950116 (E_RNA)
where:
Base-Base interactions energy: -801.441
where: short stacking energy: -354.937
Base-Backbone interact. energy: -1.033
local terms energy: -352.476580
where:
bonds (distance) C4'-P energy: -55.527
bonds (distance) P-C4' energy: -59.363
flat angles C4'-P-C4' energy: -81.726
flat angles P-C4'-P energy: -48.282
tors. eta vs tors. theta energy: -107.577
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -1146.677178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.677178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.231901 (E_RNA)
where:
Base-Base interactions energy: -772.924
where: short stacking energy: -352.011
Base-Backbone interact. energy: -1.472
local terms energy: -372.835453
where:
bonds (distance) C4'-P energy: -68.384
bonds (distance) P-C4' energy: -72.042
flat angles C4'-P-C4' energy: -75.225
flat angles P-C4'-P energy: -51.173
tors. eta vs tors. theta energy: -106.012
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -1036.743220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.743220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.234590 (E_RNA)
where:
Base-Base interactions energy: -720.209
where: short stacking energy: -307.372
Base-Backbone interact. energy: 3.193
local terms energy: -320.218463
where:
bonds (distance) C4'-P energy: -61.161
bonds (distance) P-C4' energy: -60.483
flat angles C4'-P-C4' energy: -55.970
flat angles P-C4'-P energy: -50.338
tors. eta vs tors. theta energy: -92.267
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -908.484474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.484474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.020652 (E_RNA)
where:
Base-Base interactions energy: -607.719
where: short stacking energy: -280.227
Base-Backbone interact. energy: -1.612
local terms energy: -300.689594
where:
bonds (distance) C4'-P energy: -63.119
bonds (distance) P-C4' energy: -57.857
flat angles C4'-P-C4' energy: -65.131
flat angles P-C4'-P energy: -47.723
tors. eta vs tors. theta energy: -66.860
Dist. restrs. and SS energy: 1.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -943.636073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.636073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.442023 (E_RNA)
where:
Base-Base interactions energy: -649.695
where: short stacking energy: -275.765
Base-Backbone interact. energy: 0.133
local terms energy: -294.879808
where:
bonds (distance) C4'-P energy: -60.776
bonds (distance) P-C4' energy: -68.714
flat angles C4'-P-C4' energy: -58.770
flat angles P-C4'-P energy: -33.458
tors. eta vs tors. theta energy: -73.162
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: 8, replica: 1
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -810.463539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.463539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.583072 (E_RNA)
where:
Base-Base interactions energy: -542.083
where: short stacking energy: -252.657
Base-Backbone interact. energy: -1.054
local terms energy: -268.445404
where:
bonds (distance) C4'-P energy: -40.324
bonds (distance) P-C4' energy: -62.501
flat angles C4'-P-C4' energy: -64.552
flat angles P-C4'-P energy: -37.267
tors. eta vs tors. theta energy: -63.801
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -766.089280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.089280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.375098 (E_RNA)
where:
Base-Base interactions energy: -515.453
where: short stacking energy: -217.687
Base-Backbone interact. energy: 2.653
local terms energy: -255.575227
where:
bonds (distance) C4'-P energy: -58.907
bonds (distance) P-C4' energy: -53.011
flat angles C4'-P-C4' energy: -68.610
flat angles P-C4'-P energy: -25.668
tors. eta vs tors. theta energy: -49.379
Dist. restrs. and SS energy: 2.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -757.909026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.909026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.287996 (E_RNA)
where:
Base-Base interactions energy: -522.560
where: short stacking energy: -197.171
Base-Backbone interact. energy: 0.951
local terms energy: -237.679033
where:
bonds (distance) C4'-P energy: -52.881
bonds (distance) P-C4' energy: -49.621
flat angles C4'-P-C4' energy: -56.219
flat angles P-C4'-P energy: -33.192
tors. eta vs tors. theta energy: -45.766
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -1232.662030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.662030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.936708 (E_RNA)
where:
Base-Base interactions energy: -856.351
where: short stacking energy: -368.706
Base-Backbone interact. energy: 0.991
local terms energy: -377.576611
where:
bonds (distance) C4'-P energy: -61.872
bonds (distance) P-C4' energy: -80.687
flat angles C4'-P-C4' energy: -90.564
flat angles P-C4'-P energy: -48.399
tors. eta vs tors. theta energy: -96.055
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -1195.778462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.778462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.018525 (E_RNA)
where:
Base-Base interactions energy: -823.589
where: short stacking energy: -356.398
Base-Backbone interact. energy: 0.096
local terms energy: -372.525322
where:
bonds (distance) C4'-P energy: -71.965
bonds (distance) P-C4' energy: -66.920
flat angles C4'-P-C4' energy: -81.115
flat angles P-C4'-P energy: -42.798
tors. eta vs tors. theta energy: -109.727
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -1152.169572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.169572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.637136 (E_RNA)
where:
Base-Base interactions energy: -787.824
where: short stacking energy: -352.175
Base-Backbone interact. energy: 0.356
local terms energy: -365.169208
where:
bonds (distance) C4'-P energy: -58.207
bonds (distance) P-C4' energy: -65.674
flat angles C4'-P-C4' energy: -74.910
flat angles P-C4'-P energy: -53.528
tors. eta vs tors. theta energy: -112.850
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: 4, replica: 3
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -1127.598433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.598433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.027079 (E_RNA)
where:
Base-Base interactions energy: -756.029
where: short stacking energy: -350.474
Base-Backbone interact. energy: -0.494
local terms energy: -372.503692
where:
bonds (distance) C4'-P energy: -63.089
bonds (distance) P-C4' energy: -68.498
flat angles C4'-P-C4' energy: -81.173
flat angles P-C4'-P energy: -56.483
tors. eta vs tors. theta energy: -103.260
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -990.716423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.716423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.032589 (E_RNA)
where:
Base-Base interactions energy: -686.960
where: short stacking energy: -293.628
Base-Backbone interact. energy: -0.483
local terms energy: -303.589731
where:
bonds (distance) C4'-P energy: -62.834
bonds (distance) P-C4' energy: -61.690
flat angles C4'-P-C4' energy: -71.086
flat angles P-C4'-P energy: -26.692
tors. eta vs tors. theta energy: -81.288
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -903.819185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.819185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.724611 (E_RNA)
where:
Base-Base interactions energy: -606.789
where: short stacking energy: -281.941
Base-Backbone interact. energy: -0.587
local terms energy: -297.349064
where:
bonds (distance) C4'-P energy: -45.203
bonds (distance) P-C4' energy: -59.912
flat angles C4'-P-C4' energy: -67.988
flat angles P-C4'-P energy: -46.897
tors. eta vs tors. theta energy: -77.349
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: 7, replica: 7
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -941.208484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.208484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.744693 (E_RNA)
where:
Base-Base interactions energy: -628.326
where: short stacking energy: -275.022
Base-Backbone interact. energy: 0.468
local terms energy: -313.886979
where:
bonds (distance) C4'-P energy: -61.609
bonds (distance) P-C4' energy: -72.519
flat angles C4'-P-C4' energy: -77.114
flat angles P-C4'-P energy: -31.578
tors. eta vs tors. theta energy: -71.067
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: 8, replica: 1
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -821.685515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.685515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.150260 (E_RNA)
where:
Base-Base interactions energy: -557.503
where: short stacking energy: -233.171
Base-Backbone interact. energy: -0.966
local terms energy: -264.681137
where:
bonds (distance) C4'-P energy: -47.946
bonds (distance) P-C4' energy: -51.473
flat angles C4'-P-C4' energy: -62.939
flat angles P-C4'-P energy: -41.226
tors. eta vs tors. theta energy: -61.098
Dist. restrs. and SS energy: 1.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -767.266543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.266543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.866135 (E_RNA)
where:
Base-Base interactions energy: -511.337
where: short stacking energy: -218.682
Base-Backbone interact. energy: 0.874
local terms energy: -257.403852
where:
bonds (distance) C4'-P energy: -56.898
bonds (distance) P-C4' energy: -55.832
flat angles C4'-P-C4' energy: -57.520
flat angles P-C4'-P energy: -40.862
tors. eta vs tors. theta energy: -46.293
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -745.909094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.909094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.993379 (E_RNA)
where:
Base-Base interactions energy: -498.476
where: short stacking energy: -212.812
Base-Backbone interact. energy: -1.594
local terms energy: -246.923453
where:
bonds (distance) C4'-P energy: -44.469
bonds (distance) P-C4' energy: -57.285
flat angles C4'-P-C4' energy: -49.179
flat angles P-C4'-P energy: -40.418
tors. eta vs tors. theta energy: -55.573
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: 1, replica: 4
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -1243.005094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.005094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.441756 (E_RNA)
where:
Base-Base interactions energy: -870.806
where: short stacking energy: -372.618
Base-Backbone interact. energy: 6.148
local terms energy: -378.783333
where:
bonds (distance) C4'-P energy: -74.746
bonds (distance) P-C4' energy: -68.372
flat angles C4'-P-C4' energy: -82.468
flat angles P-C4'-P energy: -54.025
tors. eta vs tors. theta energy: -99.173
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -1189.369456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.369456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.639442 (E_RNA)
where:
Base-Base interactions energy: -817.229
where: short stacking energy: -356.799
Base-Backbone interact. energy: -0.198
local terms energy: -372.211789
where:
bonds (distance) C4'-P energy: -64.434
bonds (distance) P-C4' energy: -70.553
flat angles C4'-P-C4' energy: -82.096
flat angles P-C4'-P energy: -53.344
tors. eta vs tors. theta energy: -101.786
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -1148.528240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.528240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.831822 (E_RNA)
where:
Base-Base interactions energy: -788.606
where: short stacking energy: -345.832
Base-Backbone interact. energy: -0.962
local terms energy: -359.264061
where:
bonds (distance) C4'-P energy: -62.266
bonds (distance) P-C4' energy: -60.684
flat angles C4'-P-C4' energy: -79.692
flat angles P-C4'-P energy: -48.458
tors. eta vs tors. theta energy: -108.164
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -1117.500648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.500648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.088172 (E_RNA)
where:
Base-Base interactions energy: -763.378
where: short stacking energy: -353.785
Base-Backbone interact. energy: -1.865
local terms energy: -352.844969
where:
bonds (distance) C4'-P energy: -52.438
bonds (distance) P-C4' energy: -61.666
flat angles C4'-P-C4' energy: -77.031
flat angles P-C4'-P energy: -56.125
tors. eta vs tors. theta energy: -105.585
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -1013.210635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.210635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.743325 (E_RNA)
where:
Base-Base interactions energy: -680.162
where: short stacking energy: -301.284
Base-Backbone interact. energy: -0.155
local terms energy: -334.426098
where:
bonds (distance) C4'-P energy: -70.757
bonds (distance) P-C4' energy: -63.616
flat angles C4'-P-C4' energy: -68.232
flat angles P-C4'-P energy: -47.177
tors. eta vs tors. theta energy: -84.644
Dist. restrs. and SS energy: 1.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -962.554938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.554938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.250740 (E_RNA)
where:
Base-Base interactions energy: -668.559
where: short stacking energy: -287.109
Base-Backbone interact. energy: 2.130
local terms energy: -297.822297
where:
bonds (distance) C4'-P energy: -51.738
bonds (distance) P-C4' energy: -49.947
flat angles C4'-P-C4' energy: -67.892
flat angles P-C4'-P energy: -46.556
tors. eta vs tors. theta energy: -81.690
Dist. restrs. and SS energy: 1.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -871.872653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.872653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.744449 (E_RNA)
where:
Base-Base interactions energy: -572.008
where: short stacking energy: -253.234
Base-Backbone interact. energy: -1.673
local terms energy: -300.063558
where:
bonds (distance) C4'-P energy: -65.151
bonds (distance) P-C4' energy: -52.806
flat angles C4'-P-C4' energy: -73.097
flat angles P-C4'-P energy: -43.449
tors. eta vs tors. theta energy: -65.560
Dist. restrs. and SS energy: 1.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -816.530581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.530581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.279471 (E_RNA)
where:
Base-Base interactions energy: -558.305
where: short stacking energy: -231.781
Base-Backbone interact. energy: -1.364
local terms energy: -257.610687
where:
bonds (distance) C4'-P energy: -58.488
bonds (distance) P-C4' energy: -45.151
flat angles C4'-P-C4' energy: -64.688
flat angles P-C4'-P energy: -31.453
tors. eta vs tors. theta energy: -57.830
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: 9, replica: 6
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -773.144124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.144124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.486726 (E_RNA)
where:
Base-Base interactions energy: -528.084
where: short stacking energy: -224.097
Base-Backbone interact. energy: -0.626
local terms energy: -245.776185
where:
bonds (distance) C4'-P energy: -45.932
bonds (distance) P-C4' energy: -61.428
flat angles C4'-P-C4' energy: -57.408
flat angles P-C4'-P energy: -33.016
tors. eta vs tors. theta energy: -47.992
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: 10, replica: 5
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -764.487218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.487218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.589506 (E_RNA)
where:
Base-Base interactions energy: -505.571
where: short stacking energy: -221.581
Base-Backbone interact. energy: -0.786
local terms energy: -259.231815
where:
bonds (distance) C4'-P energy: -60.663
bonds (distance) P-C4' energy: -60.197
flat angles C4'-P-C4' energy: -60.586
flat angles P-C4'-P energy: -34.857
tors. eta vs tors. theta energy: -42.929
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -1218.996701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.996701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.282647 (E_RNA)
where:
Base-Base interactions energy: -833.365
where: short stacking energy: -353.280
Base-Backbone interact. energy: -1.059
local terms energy: -384.858551
where:
bonds (distance) C4'-P energy: -73.154
bonds (distance) P-C4' energy: -71.872
flat angles C4'-P-C4' energy: -79.582
flat angles P-C4'-P energy: -60.690
tors. eta vs tors. theta energy: -99.561
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -1196.781918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.781918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.319763 (E_RNA)
where:
Base-Base interactions energy: -816.796
where: short stacking energy: -354.103
Base-Backbone interact. energy: -1.359
local terms energy: -379.164697
where:
bonds (distance) C4'-P energy: -66.526
bonds (distance) P-C4' energy: -73.180
flat angles C4'-P-C4' energy: -83.235
flat angles P-C4'-P energy: -49.053
tors. eta vs tors. theta energy: -107.170
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: 9
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -1154.433027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.433027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.850941 (E_RNA)
where:
Base-Base interactions energy: -803.315
where: short stacking energy: -367.911
Base-Backbone interact. energy: -0.474
local terms energy: -351.061920
where:
bonds (distance) C4'-P energy: -66.046
bonds (distance) P-C4' energy: -60.564
flat angles C4'-P-C4' energy: -74.264
flat angles P-C4'-P energy: -43.959
tors. eta vs tors. theta energy: -106.229
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -1123.756853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.756853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.041055 (E_RNA)
where:
Base-Base interactions energy: -751.178
where: short stacking energy: -341.803
Base-Backbone interact. energy: -1.181
local terms energy: -371.681826
where:
bonds (distance) C4'-P energy: -64.493
bonds (distance) P-C4' energy: -69.377
flat angles C4'-P-C4' energy: -74.908
flat angles P-C4'-P energy: -55.093
tors. eta vs tors. theta energy: -107.812
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -997.304332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.304332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.693112 (E_RNA)
where:
Base-Base interactions energy: -690.552
where: short stacking energy: -308.635
Base-Backbone interact. energy: 1.548
local terms energy: -309.689329
where:
bonds (distance) C4'-P energy: -64.158
bonds (distance) P-C4' energy: -57.689
flat angles C4'-P-C4' energy: -67.492
flat angles P-C4'-P energy: -41.368
tors. eta vs tors. theta energy: -78.983
Dist. restrs. and SS energy: 1.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -962.306931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.306931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.208124 (E_RNA)
where:
Base-Base interactions energy: -659.943
where: short stacking energy: -283.098
Base-Backbone interact. energy: 2.323
local terms energy: -307.588836
where:
bonds (distance) C4'-P energy: -53.106
bonds (distance) P-C4' energy: -67.601
flat angles C4'-P-C4' energy: -66.887
flat angles P-C4'-P energy: -45.544
tors. eta vs tors. theta energy: -74.451
Dist. restrs. and SS energy: 2.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -897.575787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.575787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.224312 (E_RNA)
where:
Base-Base interactions energy: -599.256
where: short stacking energy: -270.207
Base-Backbone interact. energy: 1.583
local terms energy: -300.550695
where:
bonds (distance) C4'-P energy: -66.604
bonds (distance) P-C4' energy: -49.404
flat angles C4'-P-C4' energy: -66.008
flat angles P-C4'-P energy: -44.550
tors. eta vs tors. theta energy: -73.984
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -807.978619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.978619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.018429 (E_RNA)
where:
Base-Base interactions energy: -547.673
where: short stacking energy: -229.056
Base-Backbone interact. energy: 1.238
local terms energy: -262.583237
where:
bonds (distance) C4'-P energy: -66.831
bonds (distance) P-C4' energy: -57.646
flat angles C4'-P-C4' energy: -52.798
flat angles P-C4'-P energy: -31.059
tors. eta vs tors. theta energy: -54.249
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: 9, replica: 6
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -784.981327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.981327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.537781 (E_RNA)
where:
Base-Base interactions energy: -529.240
where: short stacking energy: -210.653
Base-Backbone interact. energy: -0.020
local terms energy: -256.277568
where:
bonds (distance) C4'-P energy: -45.476
bonds (distance) P-C4' energy: -68.334
flat angles C4'-P-C4' energy: -55.605
flat angles P-C4'-P energy: -38.984
tors. eta vs tors. theta energy: -47.878
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -719.320120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.320120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.176554 (E_RNA)
where:
Base-Base interactions energy: -481.522
where: short stacking energy: -190.818
Base-Backbone interact. energy: 0.690
local terms energy: -239.345327
where:
bonds (distance) C4'-P energy: -54.072
bonds (distance) P-C4' energy: -56.711
flat angles C4'-P-C4' energy: -50.822
flat angles P-C4'-P energy: -31.960
tors. eta vs tors. theta energy: -45.780
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: 1, replica: 4
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -1211.247072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.247072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.741098 (E_RNA)
where:
Base-Base interactions energy: -850.533
where: short stacking energy: -368.917
Base-Backbone interact. energy: 1.943
local terms energy: -363.151004
where:
bonds (distance) C4'-P energy: -67.457
bonds (distance) P-C4' energy: -65.270
flat angles C4'-P-C4' energy: -82.777
flat angles P-C4'-P energy: -43.450
tors. eta vs tors. theta energy: -104.197
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -1209.902960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.902960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.377695 (E_RNA)
where:
Base-Base interactions energy: -837.902
where: short stacking energy: -373.511
Base-Backbone interact. energy: -1.195
local terms energy: -371.280458
where:
bonds (distance) C4'-P energy: -65.456
bonds (distance) P-C4' energy: -71.392
flat angles C4'-P-C4' energy: -80.910
flat angles P-C4'-P energy: -45.977
tors. eta vs tors. theta energy: -107.546
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -1166.728887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.728887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.076294 (E_RNA)
where:
Base-Base interactions energy: -797.480
where: short stacking energy: -343.456
Base-Backbone interact. energy: -0.746
local terms energy: -368.849456
where:
bonds (distance) C4'-P energy: -63.965
bonds (distance) P-C4' energy: -60.845
flat angles C4'-P-C4' energy: -79.483
flat angles P-C4'-P energy: -61.032
tors. eta vs tors. theta energy: -103.524
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -1099.887432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.887432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.616397 (E_RNA)
where:
Base-Base interactions energy: -746.688
where: short stacking energy: -329.587
Base-Backbone interact. energy: -0.439
local terms energy: -353.489176
where:
bonds (distance) C4'-P energy: -68.563
bonds (distance) P-C4' energy: -67.447
flat angles C4'-P-C4' energy: -65.799
flat angles P-C4'-P energy: -48.634
tors. eta vs tors. theta energy: -103.047
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -999.298559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.298559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.717359 (E_RNA)
where:
Base-Base interactions energy: -663.989
where: short stacking energy: -274.180
Base-Backbone interact. energy: -0.472
local terms energy: -335.256647
where:
bonds (distance) C4'-P energy: -72.472
bonds (distance) P-C4' energy: -71.864
flat angles C4'-P-C4' energy: -67.753
flat angles P-C4'-P energy: -41.180
tors. eta vs tors. theta energy: -81.988
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -1020.529787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.529787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.052138 (E_RNA)
where:
Base-Base interactions energy: -694.485
where: short stacking energy: -301.519
Base-Backbone interact. energy: -0.382
local terms energy: -326.185573
where:
bonds (distance) C4'-P energy: -62.596
bonds (distance) P-C4' energy: -62.010
flat angles C4'-P-C4' energy: -71.519
flat angles P-C4'-P energy: -45.283
tors. eta vs tors. theta energy: -84.777
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: 7, replica: 1
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -860.494363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.494363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.335112 (E_RNA)
where:
Base-Base interactions energy: -573.321
where: short stacking energy: -242.381
Base-Backbone interact. energy: 0.305
local terms energy: -288.319035
where:
bonds (distance) C4'-P energy: -66.095
bonds (distance) P-C4' energy: -60.088
flat angles C4'-P-C4' energy: -55.093
flat angles P-C4'-P energy: -44.069
tors. eta vs tors. theta energy: -62.973
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: 8, replica: 8
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -835.412500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.412500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.666216 (E_RNA)
where:
Base-Base interactions energy: -561.485
where: short stacking energy: -250.888
Base-Backbone interact. energy: -1.210
local terms energy: -273.970674
where:
bonds (distance) C4'-P energy: -57.742
bonds (distance) P-C4' energy: -54.825
flat angles C4'-P-C4' energy: -63.884
flat angles P-C4'-P energy: -31.813
tors. eta vs tors. theta energy: -65.706
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: 9, replica: 6
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -742.188761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.188761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.582098 (E_RNA)
where:
Base-Base interactions energy: -494.284
where: short stacking energy: -203.657
Base-Backbone interact. energy: -0.079
local terms energy: -248.218848
where:
bonds (distance) C4'-P energy: -41.694
bonds (distance) P-C4' energy: -62.315
flat angles C4'-P-C4' energy: -49.883
flat angles P-C4'-P energy: -52.255
tors. eta vs tors. theta energy: -42.071
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: 10, replica: 5
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -734.419136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.419136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.589326 (E_RNA)
where:
Base-Base interactions energy: -497.501
where: short stacking energy: -200.559
Base-Backbone interact. energy: -0.766
local terms energy: -237.322399
where:
bonds (distance) C4'-P energy: -46.790
bonds (distance) P-C4' energy: -54.257
flat angles C4'-P-C4' energy: -62.049
flat angles P-C4'-P energy: -38.250
tors. eta vs tors. theta energy: -35.976
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -1224.284575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.284575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.770629 (E_RNA)
where:
Base-Base interactions energy: -844.008
where: short stacking energy: -361.894
Base-Backbone interact. energy: -0.195
local terms energy: -380.568095
where:
bonds (distance) C4'-P energy: -76.339
bonds (distance) P-C4' energy: -77.214
flat angles C4'-P-C4' energy: -75.113
flat angles P-C4'-P energy: -45.225
tors. eta vs tors. theta energy: -106.677
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: 10
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -1175.572886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.572886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.879506 (E_RNA)
where:
Base-Base interactions energy: -800.484
where: short stacking energy: -355.558
Base-Backbone interact. energy: -0.185
local terms energy: -375.211167
where:
bonds (distance) C4'-P energy: -71.015
bonds (distance) P-C4' energy: -74.971
flat angles C4'-P-C4' energy: -82.317
flat angles P-C4'-P energy: -40.251
tors. eta vs tors. theta energy: -106.657
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -1129.726826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.726826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.115535 (E_RNA)
where:
Base-Base interactions energy: -769.773
where: short stacking energy: -340.803
Base-Backbone interact. energy: -1.410
local terms energy: -358.932667
where:
bonds (distance) C4'-P energy: -62.357
bonds (distance) P-C4' energy: -69.596
flat angles C4'-P-C4' energy: -70.582
flat angles P-C4'-P energy: -55.985
tors. eta vs tors. theta energy: -100.412
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -1135.116292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.116292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.707170 (E_RNA)
where:
Base-Base interactions energy: -797.085
where: short stacking energy: -347.572
Base-Backbone interact. energy: 1.583
local terms energy: -340.205683
where:
bonds (distance) C4'-P energy: -62.764
bonds (distance) P-C4' energy: -57.512
flat angles C4'-P-C4' energy: -77.021
flat angles P-C4'-P energy: -45.923
tors. eta vs tors. theta energy: -96.985
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: 5, replica: 7
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -1042.911577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.911577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.276219 (E_RNA)
where:
Base-Base interactions energy: -712.794
where: short stacking energy: -325.097
Base-Backbone interact. energy: -1.273
local terms energy: -329.209361
where:
bonds (distance) C4'-P energy: -49.809
bonds (distance) P-C4' energy: -69.600
flat angles C4'-P-C4' energy: -74.804
flat angles P-C4'-P energy: -44.076
tors. eta vs tors. theta energy: -90.920
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -974.692425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.692425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.474905 (E_RNA)
where:
Base-Base interactions energy: -660.738
where: short stacking energy: -290.972
Base-Backbone interact. energy: -0.686
local terms energy: -314.051246
where:
bonds (distance) C4'-P energy: -57.837
bonds (distance) P-C4' energy: -66.276
flat angles C4'-P-C4' energy: -67.377
flat angles P-C4'-P energy: -42.034
tors. eta vs tors. theta energy: -80.527
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -843.230515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.230515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.286825 (E_RNA)
where:
Base-Base interactions energy: -561.552
where: short stacking energy: -249.553
Base-Backbone interact. energy: 1.901
local terms energy: -284.636046
where:
bonds (distance) C4'-P energy: -51.933
bonds (distance) P-C4' energy: -63.374
flat angles C4'-P-C4' energy: -55.483
flat angles P-C4'-P energy: -43.853
tors. eta vs tors. theta energy: -69.992
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -813.744727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.744727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.310620 (E_RNA)
where:
Base-Base interactions energy: -556.868
where: short stacking energy: -227.775
Base-Backbone interact. energy: 4.610
local terms energy: -262.052551
where:
bonds (distance) C4'-P energy: -60.225
bonds (distance) P-C4' energy: -59.277
flat angles C4'-P-C4' energy: -59.129
flat angles P-C4'-P energy: -29.823
tors. eta vs tors. theta energy: -53.599
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -832.688984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.688984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.986393 (E_RNA)
where:
Base-Base interactions energy: -564.157
where: short stacking energy: -223.340
Base-Backbone interact. energy: -0.313
local terms energy: -268.515793
where:
bonds (distance) C4'-P energy: -63.300
bonds (distance) P-C4' energy: -59.887
flat angles C4'-P-C4' energy: -63.314
flat angles P-C4'-P energy: -38.379
tors. eta vs tors. theta energy: -43.635
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -731.258065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.258065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.744807 (E_RNA)
where:
Base-Base interactions energy: -474.323
where: short stacking energy: -212.292
Base-Backbone interact. energy: -2.072
local terms energy: -256.349431
where:
bonds (distance) C4'-P energy: -47.815
bonds (distance) P-C4' energy: -63.382
flat angles C4'-P-C4' energy: -62.820
flat angles P-C4'-P energy: -36.004
tors. eta vs tors. theta energy: -46.328
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: 1, replica: 4
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -1228.588167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.588167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.851435 (E_RNA)
where:
Base-Base interactions energy: -858.291
where: short stacking energy: -382.569
Base-Backbone interact. energy: 1.675
local terms energy: -372.235265
where:
bonds (distance) C4'-P energy: -66.092
bonds (distance) P-C4' energy: -68.987
flat angles C4'-P-C4' energy: -75.858
flat angles P-C4'-P energy: -54.531
tors. eta vs tors. theta energy: -106.767
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: 10
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -1165.722528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.722528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.909394 (E_RNA)
where:
Base-Base interactions energy: -799.686
where: short stacking energy: -343.422
Base-Backbone interact. energy: 1.170
local terms energy: -367.393730
where:
bonds (distance) C4'-P energy: -62.871
bonds (distance) P-C4' energy: -67.896
flat angles C4'-P-C4' energy: -87.701
flat angles P-C4'-P energy: -49.293
tors. eta vs tors. theta energy: -99.632
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -1151.126589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.126589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.993411 (E_RNA)
where:
Base-Base interactions energy: -801.607
where: short stacking energy: -365.186
Base-Backbone interact. energy: -0.178
local terms energy: -350.209119
where:
bonds (distance) C4'-P energy: -66.379
bonds (distance) P-C4' energy: -63.291
flat angles C4'-P-C4' energy: -72.532
flat angles P-C4'-P energy: -40.396
tors. eta vs tors. theta energy: -107.612
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: 9
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -1145.000246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.000246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.569204 (E_RNA)
where:
Base-Base interactions energy: -790.111
where: short stacking energy: -342.995
Base-Backbone interact. energy: -1.016
local terms energy: -354.442442
where:
bonds (distance) C4'-P energy: -69.919
bonds (distance) P-C4' energy: -58.947
flat angles C4'-P-C4' energy: -74.188
flat angles P-C4'-P energy: -47.604
tors. eta vs tors. theta energy: -103.786
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -1030.805988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.805988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.479900 (E_RNA)
where:
Base-Base interactions energy: -703.513
where: short stacking energy: -320.383
Base-Backbone interact. energy: -2.334
local terms energy: -325.632517
where:
bonds (distance) C4'-P energy: -72.335
bonds (distance) P-C4' energy: -60.100
flat angles C4'-P-C4' energy: -79.115
flat angles P-C4'-P energy: -38.029
tors. eta vs tors. theta energy: -76.054
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -978.751336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.751336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.427317 (E_RNA)
where:
Base-Base interactions energy: -681.517
where: short stacking energy: -284.547
Base-Backbone interact. energy: 0.340
local terms energy: -298.249950
where:
bonds (distance) C4'-P energy: -66.771
bonds (distance) P-C4' energy: -55.336
flat angles C4'-P-C4' energy: -62.351
flat angles P-C4'-P energy: -36.446
tors. eta vs tors. theta energy: -77.346
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -878.524954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.524954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.099889 (E_RNA)
where:
Base-Base interactions energy: -587.061
where: short stacking energy: -254.785
Base-Backbone interact. energy: -1.465
local terms energy: -290.573642
where:
bonds (distance) C4'-P energy: -64.470
bonds (distance) P-C4' energy: -49.825
flat angles C4'-P-C4' energy: -68.187
flat angles P-C4'-P energy: -42.144
tors. eta vs tors. theta energy: -65.947
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: 8, replica: 6
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -833.843305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.843305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.724153 (E_RNA)
where:
Base-Base interactions energy: -572.319
where: short stacking energy: -239.116
Base-Backbone interact. energy: 8.198
local terms energy: -270.603009
where:
bonds (distance) C4'-P energy: -63.182
bonds (distance) P-C4' energy: -65.548
flat angles C4'-P-C4' energy: -60.107
flat angles P-C4'-P energy: -30.212
tors. eta vs tors. theta energy: -51.554
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -805.944530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.944530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.895969 (E_RNA)
where:
Base-Base interactions energy: -538.033
where: short stacking energy: -210.299
Base-Backbone interact. energy: 1.703
local terms energy: -270.566222
where:
bonds (distance) C4'-P energy: -64.216
bonds (distance) P-C4' energy: -58.621
flat angles C4'-P-C4' energy: -57.496
flat angles P-C4'-P energy: -36.265
tors. eta vs tors. theta energy: -53.969
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -739.515546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.515546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.066498 (E_RNA)
where:
Base-Base interactions energy: -493.893
where: short stacking energy: -199.573
Base-Backbone interact. energy: -0.841
local terms energy: -245.333257
where:
bonds (distance) C4'-P energy: -62.034
bonds (distance) P-C4' energy: -57.615
flat angles C4'-P-C4' energy: -51.616
flat angles P-C4'-P energy: -37.024
tors. eta vs tors. theta energy: -37.045
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: 1, replica: 4
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -1218.114823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.114823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.736341 (E_RNA)
where:
Base-Base interactions energy: -848.079
where: short stacking energy: -356.968
Base-Backbone interact. energy: -1.207
local terms energy: -369.449822
where:
bonds (distance) C4'-P energy: -76.223
bonds (distance) P-C4' energy: -64.013
flat angles C4'-P-C4' energy: -77.683
flat angles P-C4'-P energy: -50.049
tors. eta vs tors. theta energy: -101.481
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -1181.725238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.725238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.176410 (E_RNA)
where:
Base-Base interactions energy: -819.327
where: short stacking energy: -355.398
Base-Backbone interact. energy: 0.354
local terms energy: -363.204025
where:
bonds (distance) C4'-P energy: -66.559
bonds (distance) P-C4' energy: -61.256
flat angles C4'-P-C4' energy: -76.681
flat angles P-C4'-P energy: -54.308
tors. eta vs tors. theta energy: -104.401
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -1118.887696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.887696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.716829 (E_RNA)
where:
Base-Base interactions energy: -764.939
where: short stacking energy: -345.165
Base-Backbone interact. energy: -1.878
local terms energy: -352.899081
where:
bonds (distance) C4'-P energy: -71.935
bonds (distance) P-C4' energy: -64.255
flat angles C4'-P-C4' energy: -72.102
flat angles P-C4'-P energy: -38.570
tors. eta vs tors. theta energy: -106.037
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: 4, replica: 9
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -1160.702204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.702204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.162198 (E_RNA)
where:
Base-Base interactions energy: -801.950
where: short stacking energy: -357.764
Base-Backbone interact. energy: -0.765
local terms energy: -358.446640
where:
bonds (distance) C4'-P energy: -64.929
bonds (distance) P-C4' energy: -75.176
flat angles C4'-P-C4' energy: -68.104
flat angles P-C4'-P energy: -41.770
tors. eta vs tors. theta energy: -108.467
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -1006.028094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.028094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.420973 (E_RNA)
where:
Base-Base interactions energy: -679.150
where: short stacking energy: -281.012
Base-Backbone interact. energy: 1.170
local terms energy: -328.440157
where:
bonds (distance) C4'-P energy: -58.108
bonds (distance) P-C4' energy: -66.947
flat angles C4'-P-C4' energy: -71.749
flat angles P-C4'-P energy: -56.814
tors. eta vs tors. theta energy: -74.822
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -952.149866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.149866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.871306 (E_RNA)
where:
Base-Base interactions energy: -646.570
where: short stacking energy: -284.781
Base-Backbone interact. energy: 0.385
local terms energy: -306.686701
where:
bonds (distance) C4'-P energy: -54.110
bonds (distance) P-C4' energy: -66.953
flat angles C4'-P-C4' energy: -77.330
flat angles P-C4'-P energy: -33.446
tors. eta vs tors. theta energy: -74.848
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: 7, replica: 1
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -883.138807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.138807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.246884 (E_RNA)
where:
Base-Base interactions energy: -596.450
where: short stacking energy: -258.275
Base-Backbone interact. energy: -1.863
local terms energy: -285.934069
where:
bonds (distance) C4'-P energy: -58.860
bonds (distance) P-C4' energy: -62.776
flat angles C4'-P-C4' energy: -56.574
flat angles P-C4'-P energy: -39.226
tors. eta vs tors. theta energy: -68.498
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -858.033247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.033247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.836072 (E_RNA)
where:
Base-Base interactions energy: -595.850
where: short stacking energy: -252.391
Base-Backbone interact. energy: -1.170
local terms energy: -261.815176
where:
bonds (distance) C4'-P energy: -54.596
bonds (distance) P-C4' energy: -52.751
flat angles C4'-P-C4' energy: -69.203
flat angles P-C4'-P energy: -36.597
tors. eta vs tors. theta energy: -48.668
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: 9, replica: 5
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -730.830609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.830609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.622761 (E_RNA)
where:
Base-Base interactions energy: -488.642
where: short stacking energy: -191.847
Base-Backbone interact. energy: 2.477
local terms energy: -245.457208
where:
bonds (distance) C4'-P energy: -52.428
bonds (distance) P-C4' energy: -57.458
flat angles C4'-P-C4' energy: -62.607
flat angles P-C4'-P energy: -44.344
tors. eta vs tors. theta energy: -28.621
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: 10, replica: 8
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -763.548590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.548590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.584171 (E_RNA)
where:
Base-Base interactions energy: -500.281
where: short stacking energy: -200.734
Base-Backbone interact. energy: -1.823
local terms energy: -262.480875
where:
bonds (distance) C4'-P energy: -64.375
bonds (distance) P-C4' energy: -57.014
flat angles C4'-P-C4' energy: -55.866
flat angles P-C4'-P energy: -37.049
tors. eta vs tors. theta energy: -48.177
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: 1, replica: 4
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -1208.679276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.679276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.822238 (E_RNA)
where:
Base-Base interactions energy: -859.578
where: short stacking energy: -365.072
Base-Backbone interact. energy: 0.317
local terms energy: -349.561322
where:
bonds (distance) C4'-P energy: -59.093
bonds (distance) P-C4' energy: -61.931
flat angles C4'-P-C4' energy: -77.274
flat angles P-C4'-P energy: -51.352
tors. eta vs tors. theta energy: -99.910
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -1170.006938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.006938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.688615 (E_RNA)
where:
Base-Base interactions energy: -811.583
where: short stacking energy: -350.922
Base-Backbone interact. energy: -3.176
local terms energy: -355.930445
where:
bonds (distance) C4'-P energy: -67.575
bonds (distance) P-C4' energy: -66.478
flat angles C4'-P-C4' energy: -71.275
flat angles P-C4'-P energy: -51.529
tors. eta vs tors. theta energy: -99.074
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -1145.613613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.613613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.337873 (E_RNA)
where:
Base-Base interactions energy: -790.091
where: short stacking energy: -350.523
Base-Backbone interact. energy: -0.892
local terms energy: -355.355456
where:
bonds (distance) C4'-P energy: -67.311
bonds (distance) P-C4' energy: -60.444
flat angles C4'-P-C4' energy: -75.901
flat angles P-C4'-P energy: -46.561
tors. eta vs tors. theta energy: -105.138
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -1131.246886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.246886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.581295 (E_RNA)
where:
Base-Base interactions energy: -771.583
where: short stacking energy: -345.678
Base-Backbone interact. energy: -1.120
local terms energy: -358.877991
where:
bonds (distance) C4'-P energy: -67.158
bonds (distance) P-C4' energy: -65.363
flat angles C4'-P-C4' energy: -79.000
flat angles P-C4'-P energy: -41.315
tors. eta vs tors. theta energy: -106.042
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -988.219843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.219843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.248447 (E_RNA)
where:
Base-Base interactions energy: -683.006
where: short stacking energy: -284.339
Base-Backbone interact. energy: -0.674
local terms energy: -310.567845
where:
bonds (distance) C4'-P energy: -55.016
bonds (distance) P-C4' energy: -67.158
flat angles C4'-P-C4' energy: -67.695
flat angles P-C4'-P energy: -45.891
tors. eta vs tors. theta energy: -74.809
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: 6, replica: 7
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -950.934757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.934757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.368017 (E_RNA)
where:
Base-Base interactions energy: -643.363
where: short stacking energy: -272.619
Base-Backbone interact. energy: -1.286
local terms energy: -306.718300
where:
bonds (distance) C4'-P energy: -60.935
bonds (distance) P-C4' energy: -67.384
flat angles C4'-P-C4' energy: -66.872
flat angles P-C4'-P energy: -46.141
tors. eta vs tors. theta energy: -65.387
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -896.260067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.260067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.335020 (E_RNA)
where:
Base-Base interactions energy: -625.279
where: short stacking energy: -253.351
Base-Backbone interact. energy: -1.108
local terms energy: -270.948205
where:
bonds (distance) C4'-P energy: -53.709
bonds (distance) P-C4' energy: -54.536
flat angles C4'-P-C4' energy: -66.463
flat angles P-C4'-P energy: -35.926
tors. eta vs tors. theta energy: -60.313
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: 8, replica: 6
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -845.341136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.341136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.945301 (E_RNA)
where:
Base-Base interactions energy: -562.575
where: short stacking energy: -248.736
Base-Backbone interact. energy: -0.509
local terms energy: -283.861917
where:
bonds (distance) C4'-P energy: -55.317
bonds (distance) P-C4' energy: -65.054
flat angles C4'-P-C4' energy: -65.993
flat angles P-C4'-P energy: -30.957
tors. eta vs tors. theta energy: -66.543
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: 9, replica: 5
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -769.428513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.428513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.158829 (E_RNA)
where:
Base-Base interactions energy: -521.351
where: short stacking energy: -220.620
Base-Backbone interact. energy: -0.036
local terms energy: -248.771970
where:
bonds (distance) C4'-P energy: -56.110
bonds (distance) P-C4' energy: -51.939
flat angles C4'-P-C4' energy: -59.395
flat angles P-C4'-P energy: -32.306
tors. eta vs tors. theta energy: -49.023
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: 10, replica: 8
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -746.368523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.368523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.307488 (E_RNA)
where:
Base-Base interactions energy: -500.423
where: short stacking energy: -211.150
Base-Backbone interact. energy: 3.039
local terms energy: -250.923363
where:
bonds (distance) C4'-P energy: -52.067
bonds (distance) P-C4' energy: -44.107
flat angles C4'-P-C4' energy: -67.916
flat angles P-C4'-P energy: -41.863
tors. eta vs tors. theta energy: -44.970
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -1230.491300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.491300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.740196 (E_RNA)
where:
Base-Base interactions energy: -863.787
where: short stacking energy: -377.495
Base-Backbone interact. energy: 2.223
local terms energy: -369.176884
where:
bonds (distance) C4'-P energy: -64.811
bonds (distance) P-C4' energy: -63.779
flat angles C4'-P-C4' energy: -79.323
flat angles P-C4'-P energy: -58.189
tors. eta vs tors. theta energy: -103.076
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -1179.725832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.725832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.075395 (E_RNA)
where:
Base-Base interactions energy: -803.697
where: short stacking energy: -350.392
Base-Backbone interact. energy: 0.877
local terms energy: -377.255980
where:
bonds (distance) C4'-P energy: -72.116
bonds (distance) P-C4' energy: -69.317
flat angles C4'-P-C4' energy: -81.367
flat angles P-C4'-P energy: -55.904
tors. eta vs tors. theta energy: -98.551
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -1172.927090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.927090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.355149 (E_RNA)
where:
Base-Base interactions energy: -800.576
where: short stacking energy: -349.980
Base-Backbone interact. energy: 1.736
local terms energy: -374.515519
where:
bonds (distance) C4'-P energy: -64.020
bonds (distance) P-C4' energy: -68.628
flat angles C4'-P-C4' energy: -77.886
flat angles P-C4'-P energy: -53.397
tors. eta vs tors. theta energy: -110.584
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -1127.009201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.009201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.604826 (E_RNA)
where:
Base-Base interactions energy: -764.706
where: short stacking energy: -320.298
Base-Backbone interact. energy: -1.377
local terms energy: -361.521181
where:
bonds (distance) C4'-P energy: -63.556
bonds (distance) P-C4' energy: -63.094
flat angles C4'-P-C4' energy: -70.505
flat angles P-C4'-P energy: -60.086
tors. eta vs tors. theta energy: -104.280
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -973.307840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.307840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.793596 (E_RNA)
where:
Base-Base interactions energy: -666.481
where: short stacking energy: -277.007
Base-Backbone interact. energy: -0.553
local terms energy: -306.759371
where:
bonds (distance) C4'-P energy: -52.276
bonds (distance) P-C4' energy: -56.694
flat angles C4'-P-C4' energy: -64.651
flat angles P-C4'-P energy: -54.876
tors. eta vs tors. theta energy: -78.263
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -997.200014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.200014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.630474 (E_RNA)
where:
Base-Base interactions energy: -684.022
where: short stacking energy: -297.645
Base-Backbone interact. energy: -1.873
local terms energy: -311.734957
where:
bonds (distance) C4'-P energy: -63.908
bonds (distance) P-C4' energy: -49.070
flat angles C4'-P-C4' energy: -69.785
flat angles P-C4'-P energy: -45.303
tors. eta vs tors. theta energy: -83.669
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: 7, replica: 1
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -877.192585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.192585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.009350 (E_RNA)
where:
Base-Base interactions energy: -593.612
where: short stacking energy: -256.534
Base-Backbone interact. energy: 0.016
local terms energy: -284.412933
where:
bonds (distance) C4'-P energy: -49.467
bonds (distance) P-C4' energy: -63.183
flat angles C4'-P-C4' energy: -61.905
flat angles P-C4'-P energy: -43.497
tors. eta vs tors. theta energy: -66.362
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: 8, replica: 6
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -837.882608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.882608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.383398 (E_RNA)
where:
Base-Base interactions energy: -542.929
where: short stacking energy: -222.160
Base-Backbone interact. energy: 0.440
local terms energy: -295.894275
where:
bonds (distance) C4'-P energy: -66.610
bonds (distance) P-C4' energy: -68.993
flat angles C4'-P-C4' energy: -61.464
flat angles P-C4'-P energy: -38.604
tors. eta vs tors. theta energy: -60.223
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: 9, replica: 5
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -756.825730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.825730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.391910 (E_RNA)
where:
Base-Base interactions energy: -518.077
where: short stacking energy: -224.897
Base-Backbone interact. energy: 0.725
local terms energy: -241.039715
where:
bonds (distance) C4'-P energy: -47.882
bonds (distance) P-C4' energy: -52.357
flat angles C4'-P-C4' energy: -58.140
flat angles P-C4'-P energy: -36.088
tors. eta vs tors. theta energy: -46.573
Dist. restrs. and SS energy: 1.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -732.294550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.294550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.911078 (E_RNA)
where:
Base-Base interactions energy: -479.025
where: short stacking energy: -198.697
Base-Backbone interact. energy: 2.467
local terms energy: -257.353380
where:
bonds (distance) C4'-P energy: -50.553
bonds (distance) P-C4' energy: -63.112
flat angles C4'-P-C4' energy: -51.752
flat angles P-C4'-P energy: -49.142
tors. eta vs tors. theta energy: -42.794
Dist. restrs. and SS energy: 1.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -1231.805722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.805722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.175882 (E_RNA)
where:
Base-Base interactions energy: -859.160
where: short stacking energy: -377.300
Base-Backbone interact. energy: 0.612
local terms energy: -373.627665
where:
bonds (distance) C4'-P energy: -69.817
bonds (distance) P-C4' energy: -77.498
flat angles C4'-P-C4' energy: -79.482
flat angles P-C4'-P energy: -41.784
tors. eta vs tors. theta energy: -105.047
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -1207.451288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.451288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.086223 (E_RNA)
where:
Base-Base interactions energy: -847.747
where: short stacking energy: -382.245
Base-Backbone interact. energy: -0.697
local terms energy: -359.642309
where:
bonds (distance) C4'-P energy: -57.968
bonds (distance) P-C4' energy: -71.954
flat angles C4'-P-C4' energy: -81.610
flat angles P-C4'-P energy: -40.815
tors. eta vs tors. theta energy: -107.295
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -1141.214477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.214477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.638034 (E_RNA)
where:
Base-Base interactions energy: -791.835
where: short stacking energy: -345.967
Base-Backbone interact. energy: 3.281
local terms energy: -353.084577
where:
bonds (distance) C4'-P energy: -68.289
bonds (distance) P-C4' energy: -62.406
flat angles C4'-P-C4' energy: -77.589
flat angles P-C4'-P energy: -49.337
tors. eta vs tors. theta energy: -95.464
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -1095.015436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.015436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.635664 (E_RNA)
where:
Base-Base interactions energy: -752.061
where: short stacking energy: -335.845
Base-Backbone interact. energy: -2.002
local terms energy: -341.572922
where:
bonds (distance) C4'-P energy: -54.340
bonds (distance) P-C4' energy: -64.035
flat angles C4'-P-C4' energy: -77.253
flat angles P-C4'-P energy: -50.318
tors. eta vs tors. theta energy: -95.627
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: 5, replica: 7
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -988.741658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.741658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.164578 (E_RNA)
where:
Base-Base interactions energy: -669.756
where: short stacking energy: -297.468
Base-Backbone interact. energy: -0.768
local terms energy: -318.640476
where:
bonds (distance) C4'-P energy: -53.357
bonds (distance) P-C4' energy: -69.502
flat angles C4'-P-C4' energy: -70.261
flat angles P-C4'-P energy: -53.419
tors. eta vs tors. theta energy: -72.101
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: 2
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -986.113689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.113689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.694967 (E_RNA)
where:
Base-Base interactions energy: -677.003
where: short stacking energy: -281.026
Base-Backbone interact. energy: -0.245
local terms energy: -309.447405
where:
bonds (distance) C4'-P energy: -62.163
bonds (distance) P-C4' energy: -48.463
flat angles C4'-P-C4' energy: -75.188
flat angles P-C4'-P energy: -48.918
tors. eta vs tors. theta energy: -74.715
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: 7, replica: 1
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -932.480360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.480360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.016880 (E_RNA)
where:
Base-Base interactions energy: -633.705
where: short stacking energy: -263.647
Base-Backbone interact. energy: 0.362
local terms energy: -299.673384
where:
bonds (distance) C4'-P energy: -62.978
bonds (distance) P-C4' energy: -53.706
flat angles C4'-P-C4' energy: -71.618
flat angles P-C4'-P energy: -43.970
tors. eta vs tors. theta energy: -67.400
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -815.596056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.596056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.397920 (E_RNA)
where:
Base-Base interactions energy: -573.998
where: short stacking energy: -226.043
Base-Backbone interact. energy: -2.010
local terms energy: -240.389368
where:
bonds (distance) C4'-P energy: -49.911
bonds (distance) P-C4' energy: -50.985
flat angles C4'-P-C4' energy: -56.376
flat angles P-C4'-P energy: -39.336
tors. eta vs tors. theta energy: -43.782
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: 9, replica: 5
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -730.833854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.833854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.550445 (E_RNA)
where:
Base-Base interactions energy: -489.851
where: short stacking energy: -204.620
Base-Backbone interact. energy: -0.650
local terms energy: -241.050098
where:
bonds (distance) C4'-P energy: -46.137
bonds (distance) P-C4' energy: -61.474
flat angles C4'-P-C4' energy: -59.875
flat angles P-C4'-P energy: -38.237
tors. eta vs tors. theta energy: -35.327
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: 10, replica: 8
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -718.436246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.436246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.945289 (E_RNA)
where:
Base-Base interactions energy: -498.961
where: short stacking energy: -194.908
Base-Backbone interact. energy: -1.061
local terms energy: -218.923341
where:
bonds (distance) C4'-P energy: -45.109
bonds (distance) P-C4' energy: -58.383
flat angles C4'-P-C4' energy: -52.946
flat angles P-C4'-P energy: -33.916
tors. eta vs tors. theta energy: -28.570
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -1233.118230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.118230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.320809 (E_RNA)
where:
Base-Base interactions energy: -844.584
where: short stacking energy: -377.435
Base-Backbone interact. energy: -1.007
local terms energy: -387.729802
where:
bonds (distance) C4'-P energy: -68.100
bonds (distance) P-C4' energy: -66.974
flat angles C4'-P-C4' energy: -84.612
flat angles P-C4'-P energy: -57.037
tors. eta vs tors. theta energy: -111.007
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -1207.769660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.769660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.332961 (E_RNA)
where:
Base-Base interactions energy: -848.058
where: short stacking energy: -378.271
Base-Backbone interact. energy: 1.191
local terms energy: -361.465929
where:
bonds (distance) C4'-P energy: -62.525
bonds (distance) P-C4' energy: -63.503
flat angles C4'-P-C4' energy: -77.971
flat angles P-C4'-P energy: -50.485
tors. eta vs tors. theta energy: -106.983
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -1145.547578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.547578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.271465 (E_RNA)
where:
Base-Base interactions energy: -769.005
where: short stacking energy: -362.853
Base-Backbone interact. energy: -0.973
local terms energy: -376.293657
where:
bonds (distance) C4'-P energy: -61.055
bonds (distance) P-C4' energy: -64.842
flat angles C4'-P-C4' energy: -81.348
flat angles P-C4'-P energy: -59.524
tors. eta vs tors. theta energy: -109.524
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -1125.417641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.417641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.483621 (E_RNA)
where:
Base-Base interactions energy: -767.180
where: short stacking energy: -327.975
Base-Backbone interact. energy: -0.029
local terms energy: -358.275073
where:
bonds (distance) C4'-P energy: -68.012
bonds (distance) P-C4' energy: -66.248
flat angles C4'-P-C4' energy: -81.923
flat angles P-C4'-P energy: -47.902
tors. eta vs tors. theta energy: -94.190
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -1014.560325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.560325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.877530 (E_RNA)
where:
Base-Base interactions energy: -699.661
where: short stacking energy: -307.503
Base-Backbone interact. energy: -0.915
local terms energy: -315.301575
where:
bonds (distance) C4'-P energy: -59.801
bonds (distance) P-C4' energy: -53.387
flat angles C4'-P-C4' energy: -76.073
flat angles P-C4'-P energy: -49.671
tors. eta vs tors. theta energy: -76.369
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: 6, replica: 2
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -1000.725431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.725431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.578823 (E_RNA)
where:
Base-Base interactions energy: -671.850
where: short stacking energy: -301.290
Base-Backbone interact. energy: -1.196
local terms energy: -328.533480
where:
bonds (distance) C4'-P energy: -70.241
bonds (distance) P-C4' energy: -66.432
flat angles C4'-P-C4' energy: -66.306
flat angles P-C4'-P energy: -44.920
tors. eta vs tors. theta energy: -80.635
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: 7, replica: 1
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -901.680773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.680773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.248118 (E_RNA)
where:
Base-Base interactions energy: -594.878
where: short stacking energy: -259.298
Base-Backbone interact. energy: -0.223
local terms energy: -307.146965
where:
bonds (distance) C4'-P energy: -62.945
bonds (distance) P-C4' energy: -61.133
flat angles C4'-P-C4' energy: -75.189
flat angles P-C4'-P energy: -41.759
tors. eta vs tors. theta energy: -66.121
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: 8, replica: 6
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -856.473024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.473024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.781434 (E_RNA)
where:
Base-Base interactions energy: -578.900
where: short stacking energy: -226.894
Base-Backbone interact. energy: -0.532
local terms energy: -278.348924
where:
bonds (distance) C4'-P energy: -61.617
bonds (distance) P-C4' energy: -70.013
flat angles C4'-P-C4' energy: -52.642
flat angles P-C4'-P energy: -40.209
tors. eta vs tors. theta energy: -53.868
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -770.589747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.589747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.754399 (E_RNA)
where:
Base-Base interactions energy: -535.990
where: short stacking energy: -222.403
Base-Backbone interact. energy: 0.540
local terms energy: -236.304084
where:
bonds (distance) C4'-P energy: -46.975
bonds (distance) P-C4' energy: -55.113
flat angles C4'-P-C4' energy: -51.412
flat angles P-C4'-P energy: -37.007
tors. eta vs tors. theta energy: -45.798
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: 10, replica: 8
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -746.098800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.098800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.789074 (E_RNA)
where:
Base-Base interactions energy: -504.097
where: short stacking energy: -211.888
Base-Backbone interact. energy: 1.827
local terms energy: -244.519583
where:
bonds (distance) C4'-P energy: -60.043
bonds (distance) P-C4' energy: -58.837
flat angles C4'-P-C4' energy: -51.220
flat angles P-C4'-P energy: -26.919
tors. eta vs tors. theta energy: -47.500
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -1228.945889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.945889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.775526 (E_RNA)
where:
Base-Base interactions energy: -833.419
where: short stacking energy: -374.247
Base-Backbone interact. energy: -1.527
local terms energy: -394.829885
where:
bonds (distance) C4'-P energy: -73.800
bonds (distance) P-C4' energy: -68.926
flat angles C4'-P-C4' energy: -78.505
flat angles P-C4'-P energy: -55.843
tors. eta vs tors. theta energy: -117.756
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: 2, replica: 3
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -1186.417899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.417899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.940450 (E_RNA)
where:
Base-Base interactions energy: -804.302
where: short stacking energy: -386.792
Base-Backbone interact. energy: -2.131
local terms energy: -380.507340
where:
bonds (distance) C4'-P energy: -69.996
bonds (distance) P-C4' energy: -57.387
flat angles C4'-P-C4' energy: -84.780
flat angles P-C4'-P energy: -53.770
tors. eta vs tors. theta energy: -114.575
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -1202.544172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.544172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.692804 (E_RNA)
where:
Base-Base interactions energy: -834.594
where: short stacking energy: -363.839
Base-Backbone interact. energy: 2.562
local terms energy: -370.660406
where:
bonds (distance) C4'-P energy: -73.039
bonds (distance) P-C4' energy: -67.183
flat angles C4'-P-C4' energy: -78.655
flat angles P-C4'-P energy: -55.895
tors. eta vs tors. theta energy: -95.890
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -1112.308717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.308717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.560853 (E_RNA)
where:
Base-Base interactions energy: -768.753
where: short stacking energy: -340.418
Base-Backbone interact. energy: -1.568
local terms energy: -342.239600
where:
bonds (distance) C4'-P energy: -59.910
bonds (distance) P-C4' energy: -63.091
flat angles C4'-P-C4' energy: -72.183
flat angles P-C4'-P energy: -50.466
tors. eta vs tors. theta energy: -96.590
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -994.871840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.871840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.919204 (E_RNA)
where:
Base-Base interactions energy: -658.014
where: short stacking energy: -291.789
Base-Backbone interact. energy: -0.504
local terms energy: -337.400773
where:
bonds (distance) C4'-P energy: -64.958
bonds (distance) P-C4' energy: -74.444
flat angles C4'-P-C4' energy: -74.664
flat angles P-C4'-P energy: -43.249
tors. eta vs tors. theta energy: -80.085
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: 6, replica: 2
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -991.890585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.890585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.957853 (E_RNA)
where:
Base-Base interactions energy: -668.630
where: short stacking energy: -290.035
Base-Backbone interact. energy: 0.592
local terms energy: -324.919539
where:
bonds (distance) C4'-P energy: -61.055
bonds (distance) P-C4' energy: -59.112
flat angles C4'-P-C4' energy: -77.808
flat angles P-C4'-P energy: -44.266
tors. eta vs tors. theta energy: -82.678
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -920.588836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.588836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.087064 (E_RNA)
where:
Base-Base interactions energy: -636.310
where: short stacking energy: -267.146
Base-Backbone interact. energy: 3.359
local terms energy: -288.135899
where:
bonds (distance) C4'-P energy: -49.478
bonds (distance) P-C4' energy: -63.375
flat angles C4'-P-C4' energy: -65.907
flat angles P-C4'-P energy: -44.452
tors. eta vs tors. theta energy: -64.924
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -843.227538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.227538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.500743 (E_RNA)
where:
Base-Base interactions energy: -586.237
where: short stacking energy: -236.484
Base-Backbone interact. energy: 2.262
local terms energy: -260.525685
where:
bonds (distance) C4'-P energy: -60.135
bonds (distance) P-C4' energy: -57.103
flat angles C4'-P-C4' energy: -57.192
flat angles P-C4'-P energy: -33.686
tors. eta vs tors. theta energy: -52.409
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -756.593876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.593876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.139303 (E_RNA)
where:
Base-Base interactions energy: -491.713
where: short stacking energy: -203.780
Base-Backbone interact. energy: -1.410
local terms energy: -264.016558
where:
bonds (distance) C4'-P energy: -49.588
bonds (distance) P-C4' energy: -60.290
flat angles C4'-P-C4' energy: -61.192
flat angles P-C4'-P energy: -40.802
tors. eta vs tors. theta energy: -52.144
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: 10, replica: 8
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -735.693003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.693003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.770999 (E_RNA)
where:
Base-Base interactions energy: -506.623
where: short stacking energy: -217.301
Base-Backbone interact. energy: 7.537
local terms energy: -238.684979
where:
bonds (distance) C4'-P energy: -62.057
bonds (distance) P-C4' energy: -58.380
flat angles C4'-P-C4' energy: -54.260
flat angles P-C4'-P energy: -23.378
tors. eta vs tors. theta energy: -40.611
Dist. restrs. and SS energy: 2.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -1231.358982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.358982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.164151 (E_RNA)
where:
Base-Base interactions energy: -843.607
where: short stacking energy: -395.945
Base-Backbone interact. energy: -1.171
local terms energy: -387.386808
where:
bonds (distance) C4'-P energy: -69.261
bonds (distance) P-C4' energy: -67.032
flat angles C4'-P-C4' energy: -73.925
flat angles P-C4'-P energy: -55.621
tors. eta vs tors. theta energy: -121.546
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: 2, replica: 3
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -1187.361094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.361094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.210901 (E_RNA)
where:
Base-Base interactions energy: -808.561
where: short stacking energy: -376.453
Base-Backbone interact. energy: -0.935
local terms energy: -378.714734
where:
bonds (distance) C4'-P energy: -59.930
bonds (distance) P-C4' energy: -67.387
flat angles C4'-P-C4' energy: -81.044
flat angles P-C4'-P energy: -57.408
tors. eta vs tors. theta energy: -112.945
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: 3, replica: 4
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -1191.829398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.829398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.703131 (E_RNA)
where:
Base-Base interactions energy: -833.000
where: short stacking energy: -349.619
Base-Backbone interact. energy: -1.115
local terms energy: -358.588480
where:
bonds (distance) C4'-P energy: -67.532
bonds (distance) P-C4' energy: -59.381
flat angles C4'-P-C4' energy: -73.643
flat angles P-C4'-P energy: -59.077
tors. eta vs tors. theta energy: -98.956
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: 4, replica: 10
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -1120.692705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.692705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.650346 (E_RNA)
where:
Base-Base interactions energy: -771.104
where: short stacking energy: -328.625
Base-Backbone interact. energy: -1.156
local terms energy: -349.389925
where:
bonds (distance) C4'-P energy: -70.435
bonds (distance) P-C4' energy: -67.492
flat angles C4'-P-C4' energy: -66.966
flat angles P-C4'-P energy: -42.016
tors. eta vs tors. theta energy: -102.481
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: 7
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -984.691409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.691409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.385090 (E_RNA)
where:
Base-Base interactions energy: -686.365
where: short stacking energy: -307.715
Base-Backbone interact. energy: -0.058
local terms energy: -298.961149
where:
bonds (distance) C4'-P energy: -64.704
bonds (distance) P-C4' energy: -49.497
flat angles C4'-P-C4' energy: -66.235
flat angles P-C4'-P energy: -37.637
tors. eta vs tors. theta energy: -80.888
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -1020.748278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.748278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.090402 (E_RNA)
where:
Base-Base interactions energy: -676.125
where: short stacking energy: -297.358
Base-Backbone interact. energy: -1.271
local terms energy: -343.694197
where:
bonds (distance) C4'-P energy: -78.530
bonds (distance) P-C4' energy: -64.763
flat angles C4'-P-C4' energy: -69.398
flat angles P-C4'-P energy: -47.850
tors. eta vs tors. theta energy: -83.153
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -904.338850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.338850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.174574 (E_RNA)
where:
Base-Base interactions energy: -605.294
where: short stacking energy: -257.392
Base-Backbone interact. energy: -0.799
local terms energy: -299.081494
where:
bonds (distance) C4'-P energy: -58.396
bonds (distance) P-C4' energy: -66.060
flat angles C4'-P-C4' energy: -61.715
flat angles P-C4'-P energy: -42.253
tors. eta vs tors. theta energy: -70.657
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: 8, replica: 6
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -855.807840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.807840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.021311 (E_RNA)
where:
Base-Base interactions energy: -589.034
where: short stacking energy: -250.665
Base-Backbone interact. energy: -2.042
local terms energy: -264.944663
where:
bonds (distance) C4'-P energy: -53.298
bonds (distance) P-C4' energy: -57.706
flat angles C4'-P-C4' energy: -69.620
flat angles P-C4'-P energy: -25.722
tors. eta vs tors. theta energy: -58.598
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -757.925589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.925589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.647628 (E_RNA)
where:
Base-Base interactions energy: -514.021
where: short stacking energy: -195.842
Base-Backbone interact. energy: -1.887
local terms energy: -242.739625
where:
bonds (distance) C4'-P energy: -45.572
bonds (distance) P-C4' energy: -60.397
flat angles C4'-P-C4' energy: -63.529
flat angles P-C4'-P energy: -33.051
tors. eta vs tors. theta energy: -40.191
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -737.322515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.322515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.656931 (E_RNA)
where:
Base-Base interactions energy: -505.463
where: short stacking energy: -216.517
Base-Backbone interact. energy: -2.249
local terms energy: -230.944931
where:
bonds (distance) C4'-P energy: -43.661
bonds (distance) P-C4' energy: -46.853
flat angles C4'-P-C4' energy: -58.722
flat angles P-C4'-P energy: -35.243
tors. eta vs tors. theta energy: -46.466
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: 1, replica: 9
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -1236.930332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.930332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.557295 (E_RNA)
where:
Base-Base interactions energy: -851.549
where: short stacking energy: -397.493
Base-Backbone interact. energy: -1.641
local terms energy: -384.366796
where:
bonds (distance) C4'-P energy: -65.996
bonds (distance) P-C4' energy: -65.034
flat angles C4'-P-C4' energy: -82.357
flat angles P-C4'-P energy: -53.358
tors. eta vs tors. theta energy: -117.621
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: 2, replica: 3
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -1186.153591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.153591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.968321 (E_RNA)
where:
Base-Base interactions energy: -817.575
where: short stacking energy: -380.192
Base-Backbone interact. energy: -0.296
local terms energy: -369.097372
where:
bonds (distance) C4'-P energy: -74.019
bonds (distance) P-C4' energy: -65.874
flat angles C4'-P-C4' energy: -77.985
flat angles P-C4'-P energy: -46.089
tors. eta vs tors. theta energy: -105.130
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: 181
Temperature: 1.000000
Total energy: -1169.124667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.124667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.578264 (E_RNA)
where:
Base-Base interactions energy: -803.700
where: short stacking energy: -336.639
Base-Backbone interact. energy: 3.890
local terms energy: -369.767829
where:
bonds (distance) C4'-P energy: -63.631
bonds (distance) P-C4' energy: -78.116
flat angles C4'-P-C4' energy: -76.642
flat angles P-C4'-P energy: -47.766
tors. eta vs tors. theta energy: -103.613
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -1137.529715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.529715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.207192 (E_RNA)
where:
Base-Base interactions energy: -779.748
where: short stacking energy: -333.381
Base-Backbone interact. energy: -0.534
local terms energy: -358.924834
where:
bonds (distance) C4'-P energy: -71.940
bonds (distance) P-C4' energy: -67.794
flat angles C4'-P-C4' energy: -69.020
flat angles P-C4'-P energy: -54.310
tors. eta vs tors. theta energy: -95.860
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: 5, replica: 7
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -983.459442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.459442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.083937 (E_RNA)
where:
Base-Base interactions energy: -674.030
where: short stacking energy: -284.820
Base-Backbone interact. energy: 0.659
local terms energy: -310.713058
where:
bonds (distance) C4'-P energy: -62.960
bonds (distance) P-C4' energy: -66.405
flat angles C4'-P-C4' energy: -72.754
flat angles P-C4'-P energy: -36.167
tors. eta vs tors. theta energy: -72.427
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: 2
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -1020.865921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.865921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.265170 (E_RNA)
where:
Base-Base interactions energy: -706.294
where: short stacking energy: -317.241
Base-Backbone interact. energy: 0.004
local terms energy: -314.974815
where:
bonds (distance) C4'-P energy: -49.638
bonds (distance) P-C4' energy: -60.598
flat angles C4'-P-C4' energy: -69.399
flat angles P-C4'-P energy: -51.913
tors. eta vs tors. theta energy: -83.427
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -913.102464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.102464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.408863 (E_RNA)
where:
Base-Base interactions energy: -636.103
where: short stacking energy: -262.945
Base-Backbone interact. energy: -0.840
local terms energy: -276.466419
where:
bonds (distance) C4'-P energy: -46.487
bonds (distance) P-C4' energy: -56.827
flat angles C4'-P-C4' energy: -63.045
flat angles P-C4'-P energy: -39.520
tors. eta vs tors. theta energy: -70.587
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: 8, replica: 6
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -808.791915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.791915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.271875 (E_RNA)
where:
Base-Base interactions energy: -551.939
where: short stacking energy: -233.118
Base-Backbone interact. energy: -0.852
local terms energy: -256.480963
where:
bonds (distance) C4'-P energy: -51.057
bonds (distance) P-C4' energy: -53.857
flat angles C4'-P-C4' energy: -59.739
flat angles P-C4'-P energy: -46.213
tors. eta vs tors. theta energy: -45.615
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -772.192537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.192537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.584292 (E_RNA)
where:
Base-Base interactions energy: -527.990
where: short stacking energy: -211.797
Base-Backbone interact. energy: 0.809
local terms energy: -245.403662
where:
bonds (distance) C4'-P energy: -50.270
bonds (distance) P-C4' energy: -47.341
flat angles C4'-P-C4' energy: -55.490
flat angles P-C4'-P energy: -35.250
tors. eta vs tors. theta energy: -57.053
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -742.331583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.331583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.781588 (E_RNA)
where:
Base-Base interactions energy: -487.052
where: short stacking energy: -196.087
Base-Backbone interact. energy: -0.744
local terms energy: -254.985549
where:
bonds (distance) C4'-P energy: -49.308
bonds (distance) P-C4' energy: -65.083
flat angles C4'-P-C4' energy: -60.110
flat angles P-C4'-P energy: -34.151
tors. eta vs tors. theta energy: -46.333
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -1234.597142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.597142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.973499 (E_RNA)
where:
Base-Base interactions energy: -845.260
where: short stacking energy: -358.045
Base-Backbone interact. energy: -2.848
local terms energy: -386.865064
where:
bonds (distance) C4'-P energy: -70.878
bonds (distance) P-C4' energy: -68.118
flat angles C4'-P-C4' energy: -81.181
flat angles P-C4'-P energy: -57.860
tors. eta vs tors. theta energy: -108.828
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: 2, replica: 3
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -1170.904195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.904195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.751685 (E_RNA)
where:
Base-Base interactions energy: -788.679
where: short stacking energy: -359.385
Base-Backbone interact. energy: -1.663
local terms energy: -381.409642
where:
bonds (distance) C4'-P energy: -70.159
bonds (distance) P-C4' energy: -69.292
flat angles C4'-P-C4' energy: -79.996
flat angles P-C4'-P energy: -51.348
tors. eta vs tors. theta energy: -110.614
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -1161.223880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.223880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.452311 (E_RNA)
where:
Base-Base interactions energy: -806.675
where: short stacking energy: -363.653
Base-Backbone interact. energy: -0.836
local terms energy: -353.941160
where:
bonds (distance) C4'-P energy: -58.851
bonds (distance) P-C4' energy: -72.495
flat angles C4'-P-C4' energy: -73.693
flat angles P-C4'-P energy: -52.560
tors. eta vs tors. theta energy: -96.342
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -1134.231166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.231166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.851576 (E_RNA)
where:
Base-Base interactions energy: -797.821
where: short stacking energy: -339.673
Base-Backbone interact. energy: 0.993
local terms energy: -338.023657
where:
bonds (distance) C4'-P energy: -69.134
bonds (distance) P-C4' energy: -52.033
flat angles C4'-P-C4' energy: -78.536
flat angles P-C4'-P energy: -46.129
tors. eta vs tors. theta energy: -92.192
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: 5, replica: 2
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -1035.316260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.316260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.842678 (E_RNA)
where:
Base-Base interactions energy: -703.504
where: short stacking energy: -305.647
Base-Backbone interact. energy: -0.170
local terms energy: -332.168058
where:
bonds (distance) C4'-P energy: -56.610
bonds (distance) P-C4' energy: -65.575
flat angles C4'-P-C4' energy: -70.943
flat angles P-C4'-P energy: -54.171
tors. eta vs tors. theta energy: -84.869
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: 6, replica: 7
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -973.028662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.028662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.564667 (E_RNA)
where:
Base-Base interactions energy: -678.146
where: short stacking energy: -294.673
Base-Backbone interact. energy: 0.809
local terms energy: -296.227279
where:
bonds (distance) C4'-P energy: -53.631
bonds (distance) P-C4' energy: -48.737
flat angles C4'-P-C4' energy: -70.322
flat angles P-C4'-P energy: -45.848
tors. eta vs tors. theta energy: -77.689
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: 7, replica: 1
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -972.372074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.372074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.545682 (E_RNA)
where:
Base-Base interactions energy: -675.752
where: short stacking energy: -290.712
Base-Backbone interact. energy: -0.803
local terms energy: -296.990358
where:
bonds (distance) C4'-P energy: -62.270
bonds (distance) P-C4' energy: -55.489
flat angles C4'-P-C4' energy: -62.472
flat angles P-C4'-P energy: -37.887
tors. eta vs tors. theta energy: -78.873
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: 8, replica: 6
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -812.152521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.152521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.589563 (E_RNA)
where:
Base-Base interactions energy: -530.849
where: short stacking energy: -243.805
Base-Backbone interact. energy: -2.552
local terms energy: -280.188354
where:
bonds (distance) C4'-P energy: -67.202
bonds (distance) P-C4' energy: -62.307
flat angles C4'-P-C4' energy: -60.927
flat angles P-C4'-P energy: -31.192
tors. eta vs tors. theta energy: -58.560
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -805.541474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.541474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.632040 (E_RNA)
where:
Base-Base interactions energy: -543.837
where: short stacking energy: -245.801
Base-Backbone interact. energy: -1.627
local terms energy: -261.168094
where:
bonds (distance) C4'-P energy: -47.074
bonds (distance) P-C4' energy: -58.125
flat angles C4'-P-C4' energy: -63.368
flat angles P-C4'-P energy: -38.139
tors. eta vs tors. theta energy: -54.462
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: 10, replica: 5
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -763.992059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.992059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.566926 (E_RNA)
where:
Base-Base interactions energy: -490.496
where: short stacking energy: -209.368
Base-Backbone interact. energy: 0.591
local terms energy: -274.662128
where:
bonds (distance) C4'-P energy: -60.762
bonds (distance) P-C4' energy: -62.002
flat angles C4'-P-C4' energy: -58.700
flat angles P-C4'-P energy: -43.236
tors. eta vs tors. theta energy: -49.962
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: 1, replica: 9
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -1266.363503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.363503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.723267 (E_RNA)
where:
Base-Base interactions energy: -881.557
where: short stacking energy: -391.807
Base-Backbone interact. energy: -1.191
local terms energy: -383.975277
where:
bonds (distance) C4'-P energy: -68.305
bonds (distance) P-C4' energy: -70.500
flat angles C4'-P-C4' energy: -77.959
flat angles P-C4'-P energy: -53.699
tors. eta vs tors. theta energy: -113.512
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -1178.410849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.410849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.679951 (E_RNA)
where:
Base-Base interactions energy: -813.827
where: short stacking energy: -356.181
Base-Backbone interact. energy: -0.977
local terms energy: -363.876341
where:
bonds (distance) C4'-P energy: -71.934
bonds (distance) P-C4' energy: -67.572
flat angles C4'-P-C4' energy: -78.256
flat angles P-C4'-P energy: -48.730
tors. eta vs tors. theta energy: -97.384
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -1148.488143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.488143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.002458 (E_RNA)
where:
Base-Base interactions energy: -776.752
where: short stacking energy: -347.584
Base-Backbone interact. energy: -0.590
local terms energy: -371.660173
where:
bonds (distance) C4'-P energy: -60.450
bonds (distance) P-C4' energy: -70.351
flat angles C4'-P-C4' energy: -74.077
flat angles P-C4'-P energy: -52.688
tors. eta vs tors. theta energy: -114.094
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: 4, replica: 4
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -1154.374208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.374208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.566871 (E_RNA)
where:
Base-Base interactions energy: -803.054
where: short stacking energy: -349.635
Base-Backbone interact. energy: -1.244
local terms energy: -350.268623
where:
bonds (distance) C4'-P energy: -63.900
bonds (distance) P-C4' energy: -68.710
flat angles C4'-P-C4' energy: -72.237
flat angles P-C4'-P energy: -45.217
tors. eta vs tors. theta energy: -100.204
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -1036.712679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.712679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.055112 (E_RNA)
where:
Base-Base interactions energy: -710.093
where: short stacking energy: -316.019
Base-Backbone interact. energy: -0.487
local terms energy: -326.475189
where:
bonds (distance) C4'-P energy: -60.745
bonds (distance) P-C4' energy: -73.358
flat angles C4'-P-C4' energy: -64.397
flat angles P-C4'-P energy: -38.924
tors. eta vs tors. theta energy: -89.052
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -944.107116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.107116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.405316 (E_RNA)
where:
Base-Base interactions energy: -650.037
where: short stacking energy: -268.952
Base-Backbone interact. energy: 0.109
local terms energy: -295.477547
where:
bonds (distance) C4'-P energy: -62.807
bonds (distance) P-C4' energy: -56.896
flat angles C4'-P-C4' energy: -66.841
flat angles P-C4'-P energy: -43.693
tors. eta vs tors. theta energy: -65.242
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -921.039603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.039603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.861089 (E_RNA)
where:
Base-Base interactions energy: -619.616
where: short stacking energy: -245.189
Base-Backbone interact. energy: -1.880
local terms energy: -300.365004
where:
bonds (distance) C4'-P energy: -67.991
bonds (distance) P-C4' energy: -56.638
flat angles C4'-P-C4' energy: -70.516
flat angles P-C4'-P energy: -47.614
tors. eta vs tors. theta energy: -57.606
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: 8, replica: 8
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -828.984320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.984320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.669475 (E_RNA)
where:
Base-Base interactions energy: -524.489
where: short stacking energy: -233.278
Base-Backbone interact. energy: -1.135
local terms energy: -304.045500
where:
bonds (distance) C4'-P energy: -60.778
bonds (distance) P-C4' energy: -68.384
flat angles C4'-P-C4' energy: -73.740
flat angles P-C4'-P energy: -41.949
tors. eta vs tors. theta energy: -59.194
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -792.108102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.108102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.839242 (E_RNA)
where:
Base-Base interactions energy: -545.269
where: short stacking energy: -223.671
Base-Backbone interact. energy: 5.835
local terms energy: -253.405605
where:
bonds (distance) C4'-P energy: -60.841
bonds (distance) P-C4' energy: -48.728
flat angles C4'-P-C4' energy: -55.088
flat angles P-C4'-P energy: -36.257
tors. eta vs tors. theta energy: -52.492
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -725.438266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.438266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.783216 (E_RNA)
where:
Base-Base interactions energy: -484.390
where: short stacking energy: -212.501
Base-Backbone interact. energy: 1.402
local terms energy: -243.795407
where:
bonds (distance) C4'-P energy: -61.599
bonds (distance) P-C4' energy: -39.089
flat angles C4'-P-C4' energy: -54.007
flat angles P-C4'-P energy: -36.404
tors. eta vs tors. theta energy: -52.696
Dist. restrs. and SS energy: 1.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -1238.967572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.967572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.263586 (E_RNA)
where:
Base-Base interactions energy: -856.121
where: short stacking energy: -369.673
Base-Backbone interact. energy: -1.193
local terms energy: -381.949587
where:
bonds (distance) C4'-P energy: -67.617
bonds (distance) P-C4' energy: -72.908
flat angles C4'-P-C4' energy: -75.647
flat angles P-C4'-P energy: -56.556
tors. eta vs tors. theta energy: -109.223
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -1176.170559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.170559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.712692 (E_RNA)
where:
Base-Base interactions energy: -804.465
where: short stacking energy: -364.608
Base-Backbone interact. energy: 0.068
local terms energy: -372.315332
where:
bonds (distance) C4'-P energy: -67.487
bonds (distance) P-C4' energy: -63.391
flat angles C4'-P-C4' energy: -81.541
flat angles P-C4'-P energy: -60.702
tors. eta vs tors. theta energy: -99.194
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -1177.549531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.549531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.170457 (E_RNA)
where:
Base-Base interactions energy: -814.468
where: short stacking energy: -353.539
Base-Backbone interact. energy: -0.052
local terms energy: -363.650343
where:
bonds (distance) C4'-P energy: -69.900
bonds (distance) P-C4' energy: -57.893
flat angles C4'-P-C4' energy: -81.436
flat angles P-C4'-P energy: -53.224
tors. eta vs tors. theta energy: -101.198
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -1090.524472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.524472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.333555 (E_RNA)
where:
Base-Base interactions energy: -738.454
where: short stacking energy: -317.853
Base-Backbone interact. energy: -1.121
local terms energy: -351.758901
where:
bonds (distance) C4'-P energy: -64.498
bonds (distance) P-C4' energy: -62.141
flat angles C4'-P-C4' energy: -72.422
flat angles P-C4'-P energy: -56.609
tors. eta vs tors. theta energy: -96.088
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: 5, replica: 2
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -991.447129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.447129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.774399 (E_RNA)
where:
Base-Base interactions energy: -686.163
where: short stacking energy: -292.976
Base-Backbone interact. energy: 2.658
local terms energy: -308.269626
where:
bonds (distance) C4'-P energy: -61.257
bonds (distance) P-C4' energy: -53.794
flat angles C4'-P-C4' energy: -68.706
flat angles P-C4'-P energy: -44.547
tors. eta vs tors. theta energy: -79.967
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -933.648835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.648835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.274592 (E_RNA)
where:
Base-Base interactions energy: -629.930
where: short stacking energy: -260.505
Base-Backbone interact. energy: -1.769
local terms energy: -302.576250
where:
bonds (distance) C4'-P energy: -58.202
bonds (distance) P-C4' energy: -70.188
flat angles C4'-P-C4' energy: -66.937
flat angles P-C4'-P energy: -40.812
tors. eta vs tors. theta energy: -66.437
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -906.560842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.560842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.939515 (E_RNA)
where:
Base-Base interactions energy: -618.724
where: short stacking energy: -259.756
Base-Backbone interact. energy: -0.451
local terms energy: -288.764326
where:
bonds (distance) C4'-P energy: -55.982
bonds (distance) P-C4' energy: -61.089
flat angles C4'-P-C4' energy: -70.557
flat angles P-C4'-P energy: -41.644
tors. eta vs tors. theta energy: -59.492
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -867.500922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.500922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.925565 (E_RNA)
where:
Base-Base interactions energy: -582.973
where: short stacking energy: -274.126
Base-Backbone interact. energy: 1.456
local terms energy: -286.408245
where:
bonds (distance) C4'-P energy: -53.652
bonds (distance) P-C4' energy: -59.289
flat angles C4'-P-C4' energy: -64.808
flat angles P-C4'-P energy: -43.923
tors. eta vs tors. theta energy: -64.736
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -797.600332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.600332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.280727 (E_RNA)
where:
Base-Base interactions energy: -544.124
where: short stacking energy: -226.290
Base-Backbone interact. energy: -2.665
local terms energy: -252.491968
where:
bonds (distance) C4'-P energy: -53.859
bonds (distance) P-C4' energy: -52.812
flat angles C4'-P-C4' energy: -50.617
flat angles P-C4'-P energy: -38.909
tors. eta vs tors. theta energy: -56.295
Dist. restrs. and SS energy: 1.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -747.567074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.567074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.842940 (E_RNA)
where:
Base-Base interactions energy: -509.834
where: short stacking energy: -209.428
Base-Backbone interact. energy: 0.136
local terms energy: -239.145428
where:
bonds (distance) C4'-P energy: -44.836
bonds (distance) P-C4' energy: -53.898
flat angles C4'-P-C4' energy: -62.443
flat angles P-C4'-P energy: -34.637
tors. eta vs tors. theta energy: -43.332
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: 1, replica: 9
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -1260.571674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.571674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.517941 (E_RNA)
where:
Base-Base interactions energy: -873.533
where: short stacking energy: -372.548
Base-Backbone interact. energy: 2.750
local terms energy: -390.735504
where:
bonds (distance) C4'-P energy: -61.934
bonds (distance) P-C4' energy: -73.562
flat angles C4'-P-C4' energy: -83.207
flat angles P-C4'-P energy: -59.765
tors. eta vs tors. theta energy: -112.267
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: 2, replica: 10
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -1189.056087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.056087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.316187 (E_RNA)
where:
Base-Base interactions energy: -811.245
where: short stacking energy: -373.428
Base-Backbone interact. energy: -1.842
local terms energy: -376.229999
where:
bonds (distance) C4'-P energy: -63.173
bonds (distance) P-C4' energy: -73.605
flat angles C4'-P-C4' energy: -80.355
flat angles P-C4'-P energy: -54.590
tors. eta vs tors. theta energy: -104.507
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -1188.274737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.274737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.563660 (E_RNA)
where:
Base-Base interactions energy: -852.838
where: short stacking energy: -355.870
Base-Backbone interact. energy: 5.867
local terms energy: -341.592318
where:
bonds (distance) C4'-P energy: -65.041
bonds (distance) P-C4' energy: -59.126
flat angles C4'-P-C4' energy: -71.258
flat angles P-C4'-P energy: -40.513
tors. eta vs tors. theta energy: -105.655
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: 185
Temperature: 1.050000
Total energy: -1098.925915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.925915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.337799 (E_RNA)
where:
Base-Base interactions energy: -734.378
where: short stacking energy: -342.026
Base-Backbone interact. energy: -0.654
local terms energy: -364.305905
where:
bonds (distance) C4'-P energy: -66.445
bonds (distance) P-C4' energy: -65.074
flat angles C4'-P-C4' energy: -78.661
flat angles P-C4'-P energy: -55.082
tors. eta vs tors. theta energy: -99.044
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -999.254278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.254278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.235465 (E_RNA)
where:
Base-Base interactions energy: -695.913
where: short stacking energy: -301.436
Base-Backbone interact. energy: -1.783
local terms energy: -302.539614
where:
bonds (distance) C4'-P energy: -55.990
bonds (distance) P-C4' energy: -62.829
flat angles C4'-P-C4' energy: -50.597
flat angles P-C4'-P energy: -52.900
tors. eta vs tors. theta energy: -80.223
Dist. restrs. and SS energy: 0.981 (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: 185
Temperature: 1.150000
Total energy: -920.798130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.798130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.520948 (E_RNA)
where:
Base-Base interactions energy: -620.221
where: short stacking energy: -255.127
Base-Backbone interact. energy: 2.041
local terms energy: -303.340953
where:
bonds (distance) C4'-P energy: -60.915
bonds (distance) P-C4' energy: -63.746
flat angles C4'-P-C4' energy: -74.509
flat angles P-C4'-P energy: -45.987
tors. eta vs tors. theta energy: -58.184
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: 1
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -943.495167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.495167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.081726 (E_RNA)
where:
Base-Base interactions energy: -665.197
where: short stacking energy: -272.084
Base-Backbone interact. energy: 5.245
local terms energy: -284.129851
where:
bonds (distance) C4'-P energy: -53.374
bonds (distance) P-C4' energy: -63.644
flat angles C4'-P-C4' energy: -60.486
flat angles P-C4'-P energy: -33.171
tors. eta vs tors. theta energy: -73.454
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: 8, replica: 8
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -881.712420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.712420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.478760 (E_RNA)
where:
Base-Base interactions energy: -585.134
where: short stacking energy: -257.005
Base-Backbone interact. energy: -0.263
local terms energy: -297.081341
where:
bonds (distance) C4'-P energy: -66.664
bonds (distance) P-C4' energy: -65.171
flat angles C4'-P-C4' energy: -66.694
flat angles P-C4'-P energy: -41.728
tors. eta vs tors. theta energy: -56.825
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: 9, replica: 6
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -876.544607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.544607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.308432 (E_RNA)
where:
Base-Base interactions energy: -601.863
where: short stacking energy: -256.053
Base-Backbone interact. energy: -1.772
local terms energy: -273.673328
where:
bonds (distance) C4'-P energy: -57.204
bonds (distance) P-C4' energy: -53.843
flat angles C4'-P-C4' energy: -65.476
flat angles P-C4'-P energy: -27.546
tors. eta vs tors. theta energy: -69.605
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: 10, replica: 5
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -714.264304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.264304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.664154 (E_RNA)
where:
Base-Base interactions energy: -469.248
where: short stacking energy: -214.214
Base-Backbone interact. energy: 1.617
local terms energy: -248.033183
where:
bonds (distance) C4'-P energy: -58.535
bonds (distance) P-C4' energy: -49.239
flat angles C4'-P-C4' energy: -56.036
flat angles P-C4'-P energy: -29.636
tors. eta vs tors. theta energy: -54.587
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: 1, replica: 9
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -1232.678994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.678994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.347486 (E_RNA)
where:
Base-Base interactions energy: -846.619
where: short stacking energy: -348.054
Base-Backbone interact. energy: -1.957
local terms energy: -384.770912
where:
bonds (distance) C4'-P energy: -76.978
bonds (distance) P-C4' energy: -76.169
flat angles C4'-P-C4' energy: -76.682
flat angles P-C4'-P energy: -47.255
tors. eta vs tors. theta energy: -107.687
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: 2, replica: 10
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -1178.042322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.042322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.278722 (E_RNA)
where:
Base-Base interactions energy: -814.722
where: short stacking energy: -364.303
Base-Backbone interact. energy: -0.889
local terms energy: -362.667275
where:
bonds (distance) C4'-P energy: -74.021
bonds (distance) P-C4' energy: -67.073
flat angles C4'-P-C4' energy: -73.389
flat angles P-C4'-P energy: -48.879
tors. eta vs tors. theta energy: -99.304
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -1170.061881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.061881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.692203 (E_RNA)
where:
Base-Base interactions energy: -812.081
where: short stacking energy: -339.960
Base-Backbone interact. energy: -1.018
local terms energy: -357.592735
where:
bonds (distance) C4'-P energy: -65.554
bonds (distance) P-C4' energy: -76.041
flat angles C4'-P-C4' energy: -75.686
flat angles P-C4'-P energy: -43.163
tors. eta vs tors. theta energy: -97.149
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: 3
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -1117.827335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.827335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.338449 (E_RNA)
where:
Base-Base interactions energy: -761.429
where: short stacking energy: -347.638
Base-Backbone interact. energy: 6.733
local terms energy: -363.642539
where:
bonds (distance) C4'-P energy: -64.148
bonds (distance) P-C4' energy: -68.586
flat angles C4'-P-C4' energy: -76.416
flat angles P-C4'-P energy: -48.790
tors. eta vs tors. theta energy: -105.703
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: 7
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -961.934279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.934279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.404766 (E_RNA)
where:
Base-Base interactions energy: -640.881
where: short stacking energy: -270.838
Base-Backbone interact. energy: -1.359
local terms energy: -320.164083
where:
bonds (distance) C4'-P energy: -67.603
bonds (distance) P-C4' energy: -58.057
flat angles C4'-P-C4' energy: -75.014
flat angles P-C4'-P energy: -53.062
tors. eta vs tors. theta energy: -66.427
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -1001.139186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.139186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.801716 (E_RNA)
where:
Base-Base interactions energy: -680.501
where: short stacking energy: -288.511
Base-Backbone interact. energy: -1.367
local terms energy: -319.933949
where:
bonds (distance) C4'-P energy: -40.862
bonds (distance) P-C4' energy: -71.575
flat angles C4'-P-C4' energy: -69.492
flat angles P-C4'-P energy: -46.733
tors. eta vs tors. theta energy: -91.272
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -899.359344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.359344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.453090 (E_RNA)
where:
Base-Base interactions energy: -598.270
where: short stacking energy: -272.482
Base-Backbone interact. energy: -1.769
local terms energy: -301.413956
where:
bonds (distance) C4'-P energy: -63.853
bonds (distance) P-C4' energy: -69.527
flat angles C4'-P-C4' energy: -59.089
flat angles P-C4'-P energy: -39.758
tors. eta vs tors. theta energy: -69.187
Dist. restrs. and SS energy: 2.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -881.215588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.215588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.049959 (E_RNA)
where:
Base-Base interactions energy: -594.757
where: short stacking energy: -262.863
Base-Backbone interact. energy: -0.468
local terms energy: -287.824806
where:
bonds (distance) C4'-P energy: -53.498
bonds (distance) P-C4' energy: -59.112
flat angles C4'-P-C4' energy: -63.416
flat angles P-C4'-P energy: -45.889
tors. eta vs tors. theta energy: -65.909
Dist. restrs. and SS energy: 1.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -844.640815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.640815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.056190 (E_RNA)
where:
Base-Base interactions energy: -568.286
where: short stacking energy: -235.165
Base-Backbone interact. energy: -1.021
local terms energy: -275.748938
where:
bonds (distance) C4'-P energy: -42.038
bonds (distance) P-C4' energy: -67.555
flat angles C4'-P-C4' energy: -55.244
flat angles P-C4'-P energy: -48.522
tors. eta vs tors. theta energy: -62.390
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -748.867886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.867886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.193260 (E_RNA)
where:
Base-Base interactions energy: -480.587
where: short stacking energy: -205.027
Base-Backbone interact. energy: -0.748
local terms energy: -267.857798
where:
bonds (distance) C4'-P energy: -56.222
bonds (distance) P-C4' energy: -64.696
flat angles C4'-P-C4' energy: -51.038
flat angles P-C4'-P energy: -45.592
tors. eta vs tors. theta energy: -50.310
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -1248.428102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.428102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.754256 (E_RNA)
where:
Base-Base interactions energy: -860.598
where: short stacking energy: -377.104
Base-Backbone interact. energy: -2.051
local terms energy: -386.104725
where:
bonds (distance) C4'-P energy: -74.437
bonds (distance) P-C4' energy: -65.402
flat angles C4'-P-C4' energy: -83.698
flat angles P-C4'-P energy: -51.526
tors. eta vs tors. theta energy: -111.042
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: 4
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -1170.465367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.465367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.115005 (E_RNA)
where:
Base-Base interactions energy: -807.224
where: short stacking energy: -352.805
Base-Backbone interact. energy: -0.671
local terms energy: -363.219516
where:
bonds (distance) C4'-P energy: -72.925
bonds (distance) P-C4' energy: -74.574
flat angles C4'-P-C4' energy: -71.869
flat angles P-C4'-P energy: -46.154
tors. eta vs tors. theta energy: -97.698
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -1143.211929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.211929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.728619 (E_RNA)
where:
Base-Base interactions energy: -780.938
where: short stacking energy: -344.733
Base-Backbone interact. energy: -0.613
local terms energy: -362.177946
where:
bonds (distance) C4'-P energy: -62.195
bonds (distance) P-C4' energy: -68.342
flat angles C4'-P-C4' energy: -76.017
flat angles P-C4'-P energy: -51.271
tors. eta vs tors. theta energy: -104.353
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: 4, replica: 3
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -1114.898717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.898717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.271673 (E_RNA)
where:
Base-Base interactions energy: -745.232
where: short stacking energy: -342.228
Base-Backbone interact. energy: -0.734
local terms energy: -369.306389
where:
bonds (distance) C4'-P energy: -66.137
bonds (distance) P-C4' energy: -69.446
flat angles C4'-P-C4' energy: -81.290
flat angles P-C4'-P energy: -51.625
tors. eta vs tors. theta energy: -100.809
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -956.934085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.934085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.822820 (E_RNA)
where:
Base-Base interactions energy: -628.617
where: short stacking energy: -283.307
Base-Backbone interact. energy: -1.639
local terms energy: -327.567035
where:
bonds (distance) C4'-P energy: -57.239
bonds (distance) P-C4' energy: -73.221
flat angles C4'-P-C4' energy: -75.785
flat angles P-C4'-P energy: -46.818
tors. eta vs tors. theta energy: -74.505
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -982.686678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.686678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.309446 (E_RNA)
where:
Base-Base interactions energy: -651.312
where: short stacking energy: -291.700
Base-Backbone interact. energy: 3.365
local terms energy: -335.362260
where:
bonds (distance) C4'-P energy: -51.533
bonds (distance) P-C4' energy: -68.790
flat angles C4'-P-C4' energy: -78.563
flat angles P-C4'-P energy: -45.529
tors. eta vs tors. theta energy: -90.947
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -910.436634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.436634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.202087 (E_RNA)
where:
Base-Base interactions energy: -621.238
where: short stacking energy: -259.482
Base-Backbone interact. energy: -1.316
local terms energy: -288.647795
where:
bonds (distance) C4'-P energy: -59.989
bonds (distance) P-C4' energy: -55.820
flat angles C4'-P-C4' energy: -66.244
flat angles P-C4'-P energy: -34.517
tors. eta vs tors. theta energy: -72.078
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: 8, replica: 6
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -871.414786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.414786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.278961 (E_RNA)
where:
Base-Base interactions energy: -600.113
where: short stacking energy: -252.564
Base-Backbone interact. energy: 2.980
local terms energy: -275.146092
where:
bonds (distance) C4'-P energy: -61.183
bonds (distance) P-C4' energy: -53.412
flat angles C4'-P-C4' energy: -60.982
flat angles P-C4'-P energy: -35.843
tors. eta vs tors. theta energy: -63.727
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -809.542517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.542517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.037919 (E_RNA)
where:
Base-Base interactions energy: -531.985
where: short stacking energy: -221.932
Base-Backbone interact. energy: 1.458
local terms energy: -279.511308
where:
bonds (distance) C4'-P energy: -59.677
bonds (distance) P-C4' energy: -57.512
flat angles C4'-P-C4' energy: -69.920
flat angles P-C4'-P energy: -46.960
tors. eta vs tors. theta energy: -45.442
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -731.276164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.276164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.400028 (E_RNA)
where:
Base-Base interactions energy: -474.589
where: short stacking energy: -186.076
Base-Backbone interact. energy: -1.352
local terms energy: -256.458893
where:
bonds (distance) C4'-P energy: -46.491
bonds (distance) P-C4' energy: -62.837
flat angles C4'-P-C4' energy: -56.746
flat angles P-C4'-P energy: -40.477
tors. eta vs tors. theta energy: -49.907
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -1252.510601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.510601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.744056 (E_RNA)
where:
Base-Base interactions energy: -855.163
where: short stacking energy: -356.406
Base-Backbone interact. energy: -0.256
local terms energy: -397.325162
where:
bonds (distance) C4'-P energy: -72.359
bonds (distance) P-C4' energy: -77.743
flat angles C4'-P-C4' energy: -81.745
flat angles P-C4'-P energy: -57.151
tors. eta vs tors. theta energy: -108.326
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: 4
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -1170.036309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.036309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.474257 (E_RNA)
where:
Base-Base interactions energy: -816.155
where: short stacking energy: -359.830
Base-Backbone interact. energy: -0.281
local terms energy: -360.037726
where:
bonds (distance) C4'-P energy: -66.046
bonds (distance) P-C4' energy: -70.453
flat angles C4'-P-C4' energy: -71.336
flat angles P-C4'-P energy: -52.390
tors. eta vs tors. theta energy: -99.813
Dist. restrs. and SS energy: 6.438 (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: 10
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -1129.258477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.258477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.926024 (E_RNA)
where:
Base-Base interactions energy: -767.520
where: short stacking energy: -349.880
Base-Backbone interact. energy: -0.236
local terms energy: -362.169184
where:
bonds (distance) C4'-P energy: -71.289
bonds (distance) P-C4' energy: -67.076
flat angles C4'-P-C4' energy: -77.570
flat angles P-C4'-P energy: -50.645
tors. eta vs tors. theta energy: -95.590
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: 4, replica: 3
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -1111.722093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.722093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.404677 (E_RNA)
where:
Base-Base interactions energy: -773.635
where: short stacking energy: -340.571
Base-Backbone interact. energy: 0.348
local terms energy: -339.118014
where:
bonds (distance) C4'-P energy: -54.009
bonds (distance) P-C4' energy: -63.047
flat angles C4'-P-C4' energy: -77.370
flat angles P-C4'-P energy: -45.906
tors. eta vs tors. theta energy: -98.787
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: 7
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -994.122599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.122599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.089887 (E_RNA)
where:
Base-Base interactions energy: -672.240
where: short stacking energy: -300.972
Base-Backbone interact. energy: 0.286
local terms energy: -323.135512
where:
bonds (distance) C4'-P energy: -62.398
bonds (distance) P-C4' energy: -73.039
flat angles C4'-P-C4' energy: -66.959
flat angles P-C4'-P energy: -42.911
tors. eta vs tors. theta energy: -77.828
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -972.451483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.451483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.941153 (E_RNA)
where:
Base-Base interactions energy: -673.257
where: short stacking energy: -280.406
Base-Backbone interact. energy: -0.017
local terms energy: -299.667287
where:
bonds (distance) C4'-P energy: -56.378
bonds (distance) P-C4' energy: -63.510
flat angles C4'-P-C4' energy: -69.279
flat angles P-C4'-P energy: -38.106
tors. eta vs tors. theta energy: -72.395
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: 7, replica: 1
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -908.005528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.005528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.104292 (E_RNA)
where:
Base-Base interactions energy: -613.351
where: short stacking energy: -236.400
Base-Backbone interact. energy: -1.596
local terms energy: -294.156923
where:
bonds (distance) C4'-P energy: -56.785
bonds (distance) P-C4' energy: -63.306
flat angles C4'-P-C4' energy: -64.137
flat angles P-C4'-P energy: -42.822
tors. eta vs tors. theta energy: -67.108
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: 8, replica: 6
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -857.034196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.034196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.927005 (E_RNA)
where:
Base-Base interactions energy: -594.973
where: short stacking energy: -248.888
Base-Backbone interact. energy: 1.471
local terms energy: -264.424484
where:
bonds (distance) C4'-P energy: -45.290
bonds (distance) P-C4' energy: -53.290
flat angles C4'-P-C4' energy: -63.341
flat angles P-C4'-P energy: -39.039
tors. eta vs tors. theta energy: -63.465
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -784.384860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.384860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.889052 (E_RNA)
where:
Base-Base interactions energy: -520.683
where: short stacking energy: -211.998
Base-Backbone interact. energy: -1.482
local terms energy: -262.724305
where:
bonds (distance) C4'-P energy: -64.111
bonds (distance) P-C4' energy: -61.926
flat angles C4'-P-C4' energy: -40.336
flat angles P-C4'-P energy: -37.198
tors. eta vs tors. theta energy: -59.153
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: 10, replica: 5
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -737.294666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.294666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.752038 (E_RNA)
where:
Base-Base interactions energy: -485.925
where: short stacking energy: -202.984
Base-Backbone interact. energy: -1.430
local terms energy: -250.396745
where:
bonds (distance) C4'-P energy: -61.030
bonds (distance) P-C4' energy: -62.510
flat angles C4'-P-C4' energy: -58.283
flat angles P-C4'-P energy: -31.580
tors. eta vs tors. theta energy: -36.995
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: 1, replica: 9
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -1213.764809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.764809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.074380 (E_RNA)
where:
Base-Base interactions energy: -840.788
where: short stacking energy: -355.300
Base-Backbone interact. energy: -2.076
local terms energy: -371.209973
where:
bonds (distance) C4'-P energy: -73.104
bonds (distance) P-C4' energy: -60.456
flat angles C4'-P-C4' energy: -85.819
flat angles P-C4'-P energy: -48.868
tors. eta vs tors. theta energy: -102.962
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -1188.804766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.804766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.743968 (E_RNA)
where:
Base-Base interactions energy: -825.094
where: short stacking energy: -349.391
Base-Backbone interact. energy: -0.089
local terms energy: -368.561199
where:
bonds (distance) C4'-P energy: -69.104
bonds (distance) P-C4' energy: -68.229
flat angles C4'-P-C4' energy: -79.303
flat angles P-C4'-P energy: -52.309
tors. eta vs tors. theta energy: -99.616
Dist. restrs. and SS energy: 4.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -1153.284424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.284424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.676779 (E_RNA)
where:
Base-Base interactions energy: -793.700
where: short stacking energy: -346.370
Base-Backbone interact. energy: 0.483
local terms energy: -360.459146
where:
bonds (distance) C4'-P energy: -65.419
bonds (distance) P-C4' energy: -74.463
flat angles C4'-P-C4' energy: -73.738
flat angles P-C4'-P energy: -49.468
tors. eta vs tors. theta energy: -97.370
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -1113.488726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.488726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.309548 (E_RNA)
where:
Base-Base interactions energy: -756.510
where: short stacking energy: -339.878
Base-Backbone interact. energy: -0.242
local terms energy: -357.557164
where:
bonds (distance) C4'-P energy: -66.199
bonds (distance) P-C4' energy: -70.205
flat angles C4'-P-C4' energy: -71.208
flat angles P-C4'-P energy: -48.873
tors. eta vs tors. theta energy: -101.073
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: 7
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -1004.731349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.731349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.707959 (E_RNA)
where:
Base-Base interactions energy: -680.900
where: short stacking energy: -286.702
Base-Backbone interact. energy: 0.668
local terms energy: -325.475671
where:
bonds (distance) C4'-P energy: -62.805
bonds (distance) P-C4' energy: -68.565
flat angles C4'-P-C4' energy: -72.032
flat angles P-C4'-P energy: -49.123
tors. eta vs tors. theta energy: -72.951
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: 6, replica: 2
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -943.948854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.948854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.583764 (E_RNA)
where:
Base-Base interactions energy: -639.856
where: short stacking energy: -276.673
Base-Backbone interact. energy: 0.543
local terms energy: -305.270918
where:
bonds (distance) C4'-P energy: -58.111
bonds (distance) P-C4' energy: -61.174
flat angles C4'-P-C4' energy: -65.123
flat angles P-C4'-P energy: -42.740
tors. eta vs tors. theta energy: -78.123
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -913.781622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.781622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.811451 (E_RNA)
where:
Base-Base interactions energy: -614.836
where: short stacking energy: -274.598
Base-Backbone interact. energy: 1.453
local terms energy: -301.428454
where:
bonds (distance) C4'-P energy: -62.874
bonds (distance) P-C4' energy: -70.079
flat angles C4'-P-C4' energy: -62.204
flat angles P-C4'-P energy: -31.033
tors. eta vs tors. theta energy: -75.238
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: 8, replica: 6
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -875.042942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.042942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.367181 (E_RNA)
where:
Base-Base interactions energy: -586.577
where: short stacking energy: -246.780
Base-Backbone interact. energy: -1.514
local terms energy: -288.275591
where:
bonds (distance) C4'-P energy: -56.620
bonds (distance) P-C4' energy: -53.754
flat angles C4'-P-C4' energy: -64.916
flat angles P-C4'-P energy: -43.601
tors. eta vs tors. theta energy: -69.384
Dist. restrs. and SS energy: 1.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -785.984378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.984378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.525424 (E_RNA)
where:
Base-Base interactions energy: -529.581
where: short stacking energy: -220.307
Base-Backbone interact. energy: 0.015
local terms energy: -257.959218
where:
bonds (distance) C4'-P energy: -44.085
bonds (distance) P-C4' energy: -70.803
flat angles C4'-P-C4' energy: -52.079
flat angles P-C4'-P energy: -37.694
tors. eta vs tors. theta energy: -53.298
Dist. restrs. and SS energy: 1.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -719.137956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.137956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.066717 (E_RNA)
where:
Base-Base interactions energy: -473.834
where: short stacking energy: -189.374
Base-Backbone interact. energy: 3.820
local terms energy: -250.052693
where:
bonds (distance) C4'-P energy: -54.313
bonds (distance) P-C4' energy: -64.780
flat angles C4'-P-C4' energy: -49.792
flat angles P-C4'-P energy: -35.299
tors. eta vs tors. theta energy: -45.868
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: 1, replica: 9
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -1227.520432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.520432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.135092 (E_RNA)
where:
Base-Base interactions energy: -852.768
where: short stacking energy: -361.087
Base-Backbone interact. energy: -1.272
local terms energy: -374.095057
where:
bonds (distance) C4'-P energy: -65.943
bonds (distance) P-C4' energy: -76.121
flat angles C4'-P-C4' energy: -75.125
flat angles P-C4'-P energy: -48.138
tors. eta vs tors. theta energy: -108.768
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: 2, replica: 4
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -1204.845338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.845338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.269948 (E_RNA)
where:
Base-Base interactions energy: -856.082
where: short stacking energy: -368.081
Base-Backbone interact. energy: -0.409
local terms energy: -352.779555
where:
bonds (distance) C4'-P energy: -59.589
bonds (distance) P-C4' energy: -61.777
flat angles C4'-P-C4' energy: -73.341
flat angles P-C4'-P energy: -53.694
tors. eta vs tors. theta energy: -104.380
Dist. restrs. and SS energy: 4.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -1144.900271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.900271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.323952 (E_RNA)
where:
Base-Base interactions energy: -785.401
where: short stacking energy: -348.059
Base-Backbone interact. energy: 0.197
local terms energy: -360.119811
where:
bonds (distance) C4'-P energy: -73.713
bonds (distance) P-C4' energy: -71.905
flat angles C4'-P-C4' energy: -70.725
flat angles P-C4'-P energy: -45.075
tors. eta vs tors. theta energy: -98.702
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -1122.785915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.785915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.234164 (E_RNA)
where:
Base-Base interactions energy: -761.037
where: short stacking energy: -356.131
Base-Backbone interact. energy: -1.588
local terms energy: -360.609446
where:
bonds (distance) C4'-P energy: -69.471
bonds (distance) P-C4' energy: -68.413
flat angles C4'-P-C4' energy: -65.747
flat angles P-C4'-P energy: -53.890
tors. eta vs tors. theta energy: -103.089
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: 5, replica: 7
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -988.694042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.694042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.512880 (E_RNA)
where:
Base-Base interactions energy: -671.293
where: short stacking energy: -294.131
Base-Backbone interact. energy: -0.530
local terms energy: -317.689961
where:
bonds (distance) C4'-P energy: -64.785
bonds (distance) P-C4' energy: -63.375
flat angles C4'-P-C4' energy: -70.961
flat angles P-C4'-P energy: -42.693
tors. eta vs tors. theta energy: -75.876
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: 6, replica: 2
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -945.119070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.119070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.093816 (E_RNA)
where:
Base-Base interactions energy: -648.200
where: short stacking energy: -271.944
Base-Backbone interact. energy: -2.490
local terms energy: -295.403534
where:
bonds (distance) C4'-P energy: -52.845
bonds (distance) P-C4' energy: -64.184
flat angles C4'-P-C4' energy: -65.475
flat angles P-C4'-P energy: -41.510
tors. eta vs tors. theta energy: -71.391
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: 7, replica: 6
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -914.139525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.139525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.677345 (E_RNA)
where:
Base-Base interactions energy: -625.981
where: short stacking energy: -274.770
Base-Backbone interact. energy: 1.628
local terms energy: -290.324203
where:
bonds (distance) C4'-P energy: -62.678
bonds (distance) P-C4' energy: -58.743
flat angles C4'-P-C4' energy: -59.383
flat angles P-C4'-P energy: -30.226
tors. eta vs tors. theta energy: -79.294
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: 8, replica: 1
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -848.764063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.764063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.623088 (E_RNA)
where:
Base-Base interactions energy: -582.172
where: short stacking energy: -257.790
Base-Backbone interact. energy: -0.896
local terms energy: -268.554127
where:
bonds (distance) C4'-P energy: -44.541
bonds (distance) P-C4' energy: -70.345
flat angles C4'-P-C4' energy: -66.095
flat angles P-C4'-P energy: -23.952
tors. eta vs tors. theta energy: -63.621
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: 9, replica: 8
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -788.433384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.433384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.082228 (E_RNA)
where:
Base-Base interactions energy: -508.371
where: short stacking energy: -227.316
Base-Backbone interact. energy: -0.046
local terms energy: -281.666148
where:
bonds (distance) C4'-P energy: -62.368
bonds (distance) P-C4' energy: -66.891
flat angles C4'-P-C4' energy: -64.771
flat angles P-C4'-P energy: -33.351
tors. eta vs tors. theta energy: -54.286
Dist. restrs. and SS energy: 1.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -761.502396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.502396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.365567 (E_RNA)
where:
Base-Base interactions energy: -515.399
where: short stacking energy: -198.226
Base-Backbone interact. energy: -1.870
local terms energy: -245.097095
where:
bonds (distance) C4'-P energy: -69.019
bonds (distance) P-C4' energy: -40.602
flat angles C4'-P-C4' energy: -50.593
flat angles P-C4'-P energy: -34.584
tors. eta vs tors. theta energy: -50.298
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: 1, replica: 9
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -1233.150790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.150790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.812872 (E_RNA)
where:
Base-Base interactions energy: -848.206
where: short stacking energy: -364.477
Base-Backbone interact. energy: -1.735
local terms energy: -383.872508
where:
bonds (distance) C4'-P energy: -71.567
bonds (distance) P-C4' energy: -61.824
flat angles C4'-P-C4' energy: -84.067
flat angles P-C4'-P energy: -61.685
tors. eta vs tors. theta energy: -104.729
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: 2, replica: 4
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -1197.767295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.767295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.304922 (E_RNA)
where:
Base-Base interactions energy: -838.553
where: short stacking energy: -352.431
Base-Backbone interact. energy: -1.289
local terms energy: -362.462777
where:
bonds (distance) C4'-P energy: -68.749
bonds (distance) P-C4' energy: -65.047
flat angles C4'-P-C4' energy: -78.086
flat angles P-C4'-P energy: -50.216
tors. eta vs tors. theta energy: -100.365
Dist. restrs. and SS energy: 4.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -1139.017658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.017658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.254257 (E_RNA)
where:
Base-Base interactions energy: -788.099
where: short stacking energy: -344.543
Base-Backbone interact. energy: -1.404
local terms energy: -349.751138
where:
bonds (distance) C4'-P energy: -61.939
bonds (distance) P-C4' energy: -65.153
flat angles C4'-P-C4' energy: -75.853
flat angles P-C4'-P energy: -51.158
tors. eta vs tors. theta energy: -95.648
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: 4, replica: 3
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -1101.484608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.484608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.731188 (E_RNA)
where:
Base-Base interactions energy: -750.304
where: short stacking energy: -336.967
Base-Backbone interact. energy: -0.374
local terms energy: -351.053027
where:
bonds (distance) C4'-P energy: -54.180
bonds (distance) P-C4' energy: -75.477
flat angles C4'-P-C4' energy: -73.766
flat angles P-C4'-P energy: -46.263
tors. eta vs tors. theta energy: -101.367
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: 7
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -1004.180108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.180108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.954726 (E_RNA)
where:
Base-Base interactions energy: -671.010
where: short stacking energy: -286.674
Base-Backbone interact. energy: -2.485
local terms energy: -331.460323
where:
bonds (distance) C4'-P energy: -58.840
bonds (distance) P-C4' energy: -57.529
flat angles C4'-P-C4' energy: -75.657
flat angles P-C4'-P energy: -51.572
tors. eta vs tors. theta energy: -87.861
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: 6, replica: 2
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -952.883975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.883975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.383421 (E_RNA)
where:
Base-Base interactions energy: -648.897
where: short stacking energy: -277.145
Base-Backbone interact. energy: -0.535
local terms energy: -303.951112
where:
bonds (distance) C4'-P energy: -58.362
bonds (distance) P-C4' energy: -66.281
flat angles C4'-P-C4' energy: -73.166
flat angles P-C4'-P energy: -39.768
tors. eta vs tors. theta energy: -66.374
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: 7, replica: 6
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -918.549391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.549391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.480528 (E_RNA)
where:
Base-Base interactions energy: -620.234
where: short stacking energy: -270.546
Base-Backbone interact. energy: 1.868
local terms energy: -301.114348
where:
bonds (distance) C4'-P energy: -66.986
bonds (distance) P-C4' energy: -55.053
flat angles C4'-P-C4' energy: -67.036
flat angles P-C4'-P energy: -37.730
tors. eta vs tors. theta energy: -74.309
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: 8, replica: 8
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -872.781777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.781777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.216319 (E_RNA)
where:
Base-Base interactions energy: -588.734
where: short stacking energy: -257.638
Base-Backbone interact. energy: 2.818
local terms energy: -287.300328
where:
bonds (distance) C4'-P energy: -59.439
bonds (distance) P-C4' energy: -66.760
flat angles C4'-P-C4' energy: -54.306
flat angles P-C4'-P energy: -43.568
tors. eta vs tors. theta energy: -63.227
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -831.228405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.228405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.404076 (E_RNA)
where:
Base-Base interactions energy: -568.815
where: short stacking energy: -232.177
Base-Backbone interact. energy: -1.359
local terms energy: -262.229684
where:
bonds (distance) C4'-P energy: -50.966
bonds (distance) P-C4' energy: -52.931
flat angles C4'-P-C4' energy: -60.270
flat angles P-C4'-P energy: -34.805
tors. eta vs tors. theta energy: -63.258
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -745.198905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.198905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.729357 (E_RNA)
where:
Base-Base interactions energy: -493.467
where: short stacking energy: -203.919
Base-Backbone interact. energy: -0.819
local terms energy: -252.444020
where:
bonds (distance) C4'-P energy: -57.818
bonds (distance) P-C4' energy: -43.545
flat angles C4'-P-C4' energy: -58.761
flat angles P-C4'-P energy: -41.018
tors. eta vs tors. theta energy: -51.301
Dist. restrs. and SS energy: 1.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -1248.102929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.102929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.736159 (E_RNA)
where:
Base-Base interactions energy: -875.774
where: short stacking energy: -367.609
Base-Backbone interact. energy: -1.338
local terms energy: -371.623562
where:
bonds (distance) C4'-P energy: -66.733
bonds (distance) P-C4' energy: -70.073
flat angles C4'-P-C4' energy: -77.953
flat angles P-C4'-P energy: -55.265
tors. eta vs tors. theta energy: -101.600
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: 2, replica: 4
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -1187.803360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.803360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.846657 (E_RNA)
where:
Base-Base interactions energy: -826.592
where: short stacking energy: -356.608
Base-Backbone interact. energy: -1.029
local terms energy: -362.225397
where:
bonds (distance) C4'-P energy: -69.617
bonds (distance) P-C4' energy: -61.139
flat angles C4'-P-C4' energy: -81.465
flat angles P-C4'-P energy: -48.427
tors. eta vs tors. theta energy: -101.577
Dist. restrs. and SS energy: 2.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -1144.533723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.533723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.831647 (E_RNA)
where:
Base-Base interactions energy: -796.602
where: short stacking energy: -343.437
Base-Backbone interact. energy: 0.023
local terms energy: -348.252548
where:
bonds (distance) C4'-P energy: -67.621
bonds (distance) P-C4' energy: -69.738
flat angles C4'-P-C4' energy: -74.553
flat angles P-C4'-P energy: -44.751
tors. eta vs tors. theta energy: -91.589
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -1078.616105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.616105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.290800 (E_RNA)
where:
Base-Base interactions energy: -734.075
where: short stacking energy: -311.998
Base-Backbone interact. energy: -0.608
local terms energy: -344.607313
where:
bonds (distance) C4'-P energy: -55.765
bonds (distance) P-C4' energy: -68.063
flat angles C4'-P-C4' energy: -74.517
flat angles P-C4'-P energy: -54.052
tors. eta vs tors. theta energy: -92.211
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: 2
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -989.975244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.975244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.553294 (E_RNA)
where:
Base-Base interactions energy: -665.993
where: short stacking energy: -289.024
Base-Backbone interact. energy: 1.913
local terms energy: -326.474194
where:
bonds (distance) C4'-P energy: -58.756
bonds (distance) P-C4' energy: -72.824
flat angles C4'-P-C4' energy: -68.746
flat angles P-C4'-P energy: -49.147
tors. eta vs tors. theta energy: -77.001
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: 7
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -959.895428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.895428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.282518 (E_RNA)
where:
Base-Base interactions energy: -651.969
where: short stacking energy: -283.541
Base-Backbone interact. energy: -0.263
local terms energy: -308.050308
where:
bonds (distance) C4'-P energy: -58.856
bonds (distance) P-C4' energy: -60.553
flat angles C4'-P-C4' energy: -64.305
flat angles P-C4'-P energy: -43.205
tors. eta vs tors. theta energy: -81.132
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: 7, replica: 8
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -924.899567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.899567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.782782 (E_RNA)
where:
Base-Base interactions energy: -647.484
where: short stacking energy: -278.619
Base-Backbone interact. energy: 2.441
local terms energy: -280.739932
where:
bonds (distance) C4'-P energy: -54.440
bonds (distance) P-C4' energy: -49.198
flat angles C4'-P-C4' energy: -69.159
flat angles P-C4'-P energy: -34.030
tors. eta vs tors. theta energy: -73.913
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -857.287925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.287925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.850177 (E_RNA)
where:
Base-Base interactions energy: -570.240
where: short stacking energy: -232.827
Base-Backbone interact. energy: -0.852
local terms energy: -286.758372
where:
bonds (distance) C4'-P energy: -52.552
bonds (distance) P-C4' energy: -57.611
flat angles C4'-P-C4' energy: -65.169
flat angles P-C4'-P energy: -46.513
tors. eta vs tors. theta energy: -64.913
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -763.604524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.604524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.873299 (E_RNA)
where:
Base-Base interactions energy: -530.283
where: short stacking energy: -212.560
Base-Backbone interact. energy: -0.995
local terms energy: -233.595090
where:
bonds (distance) C4'-P energy: -60.046
bonds (distance) P-C4' energy: -41.138
flat angles C4'-P-C4' energy: -57.478
flat angles P-C4'-P energy: -32.281
tors. eta vs tors. theta energy: -42.653
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: 10, replica: 1
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -797.343188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.343188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.474507 (E_RNA)
where:
Base-Base interactions energy: -532.849
where: short stacking energy: -207.222
Base-Backbone interact. energy: -0.920
local terms energy: -265.706229
where:
bonds (distance) C4'-P energy: -50.036
bonds (distance) P-C4' energy: -68.595
flat angles C4'-P-C4' energy: -53.983
flat angles P-C4'-P energy: -39.374
tors. eta vs tors. theta energy: -53.718
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: 1, replica: 9
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -1228.473683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.473683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.007424 (E_RNA)
where:
Base-Base interactions energy: -851.345
where: short stacking energy: -362.212
Base-Backbone interact. energy: -1.508
local terms energy: -376.154419
where:
bonds (distance) C4'-P energy: -71.984
bonds (distance) P-C4' energy: -64.264
flat angles C4'-P-C4' energy: -85.276
flat angles P-C4'-P energy: -53.188
tors. eta vs tors. theta energy: -101.442
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: 4
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -1163.797834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.797834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.164140 (E_RNA)
where:
Base-Base interactions energy: -784.503
where: short stacking energy: -346.743
Base-Backbone interact. energy: -1.059
local terms energy: -379.601824
where:
bonds (distance) C4'-P energy: -67.915
bonds (distance) P-C4' energy: -71.956
flat angles C4'-P-C4' energy: -80.296
flat angles P-C4'-P energy: -58.284
tors. eta vs tors. theta energy: -101.151
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -1138.692494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.692494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.136835 (E_RNA)
where:
Base-Base interactions energy: -795.162
where: short stacking energy: -335.636
Base-Backbone interact. energy: -1.347
local terms energy: -342.628694
where:
bonds (distance) C4'-P energy: -68.505
bonds (distance) P-C4' energy: -65.387
flat angles C4'-P-C4' energy: -69.069
flat angles P-C4'-P energy: -46.744
tors. eta vs tors. theta energy: -92.924
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -1151.070067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.070067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.167031 (E_RNA)
where:
Base-Base interactions energy: -771.453
where: short stacking energy: -346.496
Base-Backbone interact. energy: -0.699
local terms energy: -379.014433
where:
bonds (distance) C4'-P energy: -67.252
bonds (distance) P-C4' energy: -70.678
flat angles C4'-P-C4' energy: -76.977
flat angles P-C4'-P energy: -48.889
tors. eta vs tors. theta energy: -115.219
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -1034.682964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.682964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.264761 (E_RNA)
where:
Base-Base interactions energy: -685.280
where: short stacking energy: -313.931
Base-Backbone interact. energy: -2.257
local terms energy: -347.727779
where:
bonds (distance) C4'-P energy: -60.688
bonds (distance) P-C4' energy: -64.665
flat angles C4'-P-C4' energy: -78.773
flat angles P-C4'-P energy: -50.802
tors. eta vs tors. theta energy: -92.800
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: 8
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -952.070515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.070515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.194888 (E_RNA)
where:
Base-Base interactions energy: -632.346
where: short stacking energy: -265.470
Base-Backbone interact. energy: -1.129
local terms energy: -319.719843
where:
bonds (distance) C4'-P energy: -58.076
bonds (distance) P-C4' energy: -67.397
flat angles C4'-P-C4' energy: -74.225
flat angles P-C4'-P energy: -48.038
tors. eta vs tors. theta energy: -71.985
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: 7, replica: 7
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -943.905923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.905923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.294518 (E_RNA)
where:
Base-Base interactions energy: -637.761
where: short stacking energy: -283.262
Base-Backbone interact. energy: 0.093
local terms energy: -306.625946
where:
bonds (distance) C4'-P energy: -63.533
bonds (distance) P-C4' energy: -70.014
flat angles C4'-P-C4' energy: -61.431
flat angles P-C4'-P energy: -41.185
tors. eta vs tors. theta energy: -70.464
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -817.546461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.546461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.857124 (E_RNA)
where:
Base-Base interactions energy: -530.570
where: short stacking energy: -227.793
Base-Backbone interact. energy: -1.174
local terms energy: -286.113031
where:
bonds (distance) C4'-P energy: -58.297
bonds (distance) P-C4' energy: -58.124
flat angles C4'-P-C4' energy: -66.420
flat angles P-C4'-P energy: -37.438
tors. eta vs tors. theta energy: -65.833
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -734.266454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.266454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.768433 (E_RNA)
where:
Base-Base interactions energy: -479.286
where: short stacking energy: -196.023
Base-Backbone interact. energy: -0.774
local terms energy: -256.708224
where:
bonds (distance) C4'-P energy: -53.190
bonds (distance) P-C4' energy: -63.727
flat angles C4'-P-C4' energy: -61.256
flat angles P-C4'-P energy: -35.012
tors. eta vs tors. theta energy: -43.523
Dist. restrs. and SS energy: 2.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -757.751289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.751289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.155628 (E_RNA)
where:
Base-Base interactions energy: -499.357
where: short stacking energy: -209.543
Base-Backbone interact. energy: 2.501
local terms energy: -262.300319
where:
bonds (distance) C4'-P energy: -51.894
bonds (distance) P-C4' energy: -59.180
flat angles C4'-P-C4' energy: -65.581
flat angles P-C4'-P energy: -34.155
tors. eta vs tors. theta energy: -51.489
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -1230.345512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.345512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.683904 (E_RNA)
where:
Base-Base interactions energy: -859.656
where: short stacking energy: -344.559
Base-Backbone interact. energy: -3.108
local terms energy: -367.919576
where:
bonds (distance) C4'-P energy: -70.662
bonds (distance) P-C4' energy: -69.789
flat angles C4'-P-C4' energy: -74.841
flat angles P-C4'-P energy: -57.093
tors. eta vs tors. theta energy: -95.534
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -1190.108941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.108941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.291363 (E_RNA)
where:
Base-Base interactions energy: -825.809
where: short stacking energy: -349.197
Base-Backbone interact. energy: -0.641
local terms energy: -364.841690
where:
bonds (distance) C4'-P energy: -78.478
bonds (distance) P-C4' energy: -71.196
flat angles C4'-P-C4' energy: -76.330
flat angles P-C4'-P energy: -39.042
tors. eta vs tors. theta energy: -99.797
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: 3, replica: 3
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -1143.324339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.324339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.642292 (E_RNA)
where:
Base-Base interactions energy: -782.350
where: short stacking energy: -350.540
Base-Backbone interact. energy: -1.261
local terms energy: -360.031168
where:
bonds (distance) C4'-P energy: -61.282
bonds (distance) P-C4' energy: -61.854
flat angles C4'-P-C4' energy: -76.849
flat angles P-C4'-P energy: -50.523
tors. eta vs tors. theta energy: -109.523
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: 10
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -1116.616000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.616000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.649381 (E_RNA)
where:
Base-Base interactions energy: -781.441
where: short stacking energy: -351.491
Base-Backbone interact. energy: -1.731
local terms energy: -334.477549
where:
bonds (distance) C4'-P energy: -59.967
bonds (distance) P-C4' energy: -60.496
flat angles C4'-P-C4' energy: -78.952
flat angles P-C4'-P energy: -34.236
tors. eta vs tors. theta energy: -100.827
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -1000.302642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.302642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.884559 (E_RNA)
where:
Base-Base interactions energy: -678.527
where: short stacking energy: -289.286
Base-Backbone interact. energy: 0.363
local terms energy: -322.720757
where:
bonds (distance) C4'-P energy: -66.547
bonds (distance) P-C4' energy: -65.941
flat angles C4'-P-C4' energy: -71.008
flat angles P-C4'-P energy: -41.998
tors. eta vs tors. theta energy: -77.227
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: 8
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -963.880783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.880783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.606624 (E_RNA)
where:
Base-Base interactions energy: -653.567
where: short stacking energy: -292.470
Base-Backbone interact. energy: -0.880
local terms energy: -310.159843
where:
bonds (distance) C4'-P energy: -62.303
bonds (distance) P-C4' energy: -68.659
flat angles C4'-P-C4' energy: -71.020
flat angles P-C4'-P energy: -34.012
tors. eta vs tors. theta energy: -74.166
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -862.850984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.850984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.622269 (E_RNA)
where:
Base-Base interactions energy: -583.789
where: short stacking energy: -252.304
Base-Backbone interact. energy: -0.151
local terms energy: -279.682293
where:
bonds (distance) C4'-P energy: -51.304
bonds (distance) P-C4' energy: -62.796
flat angles C4'-P-C4' energy: -58.905
flat angles P-C4'-P energy: -40.466
tors. eta vs tors. theta energy: -66.211
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -888.396935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.396935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.734540 (E_RNA)
where:
Base-Base interactions energy: -608.557
where: short stacking energy: -257.103
Base-Backbone interact. energy: 1.434
local terms energy: -283.611825
where:
bonds (distance) C4'-P energy: -55.082
bonds (distance) P-C4' energy: -52.561
flat angles C4'-P-C4' energy: -66.771
flat angles P-C4'-P energy: -40.088
tors. eta vs tors. theta energy: -69.110
Dist. restrs. and SS energy: 2.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -748.671932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.671932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.065065 (E_RNA)
where:
Base-Base interactions energy: -500.342
where: short stacking energy: -202.266
Base-Backbone interact. energy: 0.191
local terms energy: -249.913767
where:
bonds (distance) C4'-P energy: -50.195
bonds (distance) P-C4' energy: -60.460
flat angles C4'-P-C4' energy: -69.292
flat angles P-C4'-P energy: -36.555
tors. eta vs tors. theta energy: -33.413
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -752.643553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.643553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.088210 (E_RNA)
where:
Base-Base interactions energy: -513.370
where: short stacking energy: -223.788
Base-Backbone interact. energy: -0.026
local terms energy: -239.692724
where:
bonds (distance) C4'-P energy: -57.839
bonds (distance) P-C4' energy: -57.359
flat angles C4'-P-C4' energy: -48.626
flat angles P-C4'-P energy: -36.783
tors. eta vs tors. theta energy: -39.085
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -1229.596685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.596685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.041280 (E_RNA)
where:
Base-Base interactions energy: -862.409
where: short stacking energy: -358.969
Base-Backbone interact. energy: -0.262
local terms energy: -367.370526
where:
bonds (distance) C4'-P energy: -69.753
bonds (distance) P-C4' energy: -78.198
flat angles C4'-P-C4' energy: -75.101
flat angles P-C4'-P energy: -42.671
tors. eta vs tors. theta energy: -101.648
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -1176.200490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.200490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.620186 (E_RNA)
where:
Base-Base interactions energy: -793.631
where: short stacking energy: -348.272
Base-Backbone interact. energy: -2.384
local terms energy: -380.604988
where:
bonds (distance) C4'-P energy: -68.038
bonds (distance) P-C4' energy: -72.925
flat angles C4'-P-C4' energy: -77.769
flat angles P-C4'-P energy: -55.650
tors. eta vs tors. theta energy: -106.223
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: 3, replica: 3
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -1149.984788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.984788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.228627 (E_RNA)
where:
Base-Base interactions energy: -776.138
where: short stacking energy: -343.791
Base-Backbone interact. energy: -0.571
local terms energy: -373.519837
where:
bonds (distance) C4'-P energy: -63.155
bonds (distance) P-C4' energy: -72.270
flat angles C4'-P-C4' energy: -84.863
flat angles P-C4'-P energy: -53.148
tors. eta vs tors. theta energy: -100.084
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -1110.088500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.088500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.011615 (E_RNA)
where:
Base-Base interactions energy: -759.416
where: short stacking energy: -327.918
Base-Backbone interact. energy: -0.705
local terms energy: -350.890393
where:
bonds (distance) C4'-P energy: -62.165
bonds (distance) P-C4' energy: -72.391
flat angles C4'-P-C4' energy: -80.744
flat angles P-C4'-P energy: -41.415
tors. eta vs tors. theta energy: -94.176
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -1004.398445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.398445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.537178 (E_RNA)
where:
Base-Base interactions energy: -685.360
where: short stacking energy: -294.194
Base-Backbone interact. energy: -1.451
local terms energy: -318.726851
where:
bonds (distance) C4'-P energy: -60.118
bonds (distance) P-C4' energy: -66.515
flat angles C4'-P-C4' energy: -68.780
flat angles P-C4'-P energy: -42.489
tors. eta vs tors. theta energy: -80.826
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: 6, replica: 8
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -946.078470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.078470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.671143 (E_RNA)
where:
Base-Base interactions energy: -634.764
where: short stacking energy: -277.961
Base-Backbone interact. energy: 2.033
local terms energy: -313.940019
where:
bonds (distance) C4'-P energy: -51.769
bonds (distance) P-C4' energy: -64.507
flat angles C4'-P-C4' energy: -70.776
flat angles P-C4'-P energy: -42.681
tors. eta vs tors. theta energy: -84.207
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: 7, replica: 6
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -849.780923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.780923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.787511 (E_RNA)
where:
Base-Base interactions energy: -568.985
where: short stacking energy: -245.250
Base-Backbone interact. energy: -1.838
local terms energy: -279.964450
where:
bonds (distance) C4'-P energy: -54.939
bonds (distance) P-C4' energy: -61.582
flat angles C4'-P-C4' energy: -63.938
flat angles P-C4'-P energy: -34.718
tors. eta vs tors. theta energy: -64.787
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -898.151923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.151923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.986211 (E_RNA)
where:
Base-Base interactions energy: -607.553
where: short stacking energy: -259.514
Base-Backbone interact. energy: -1.798
local terms energy: -289.636014
where:
bonds (distance) C4'-P energy: -59.226
bonds (distance) P-C4' energy: -66.825
flat angles C4'-P-C4' energy: -73.240
flat angles P-C4'-P energy: -30.626
tors. eta vs tors. theta energy: -59.718
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: 9, replica: 1
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -781.800180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.800180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.833100 (E_RNA)
where:
Base-Base interactions energy: -509.230
where: short stacking energy: -232.846
Base-Backbone interact. energy: 0.706
local terms energy: -274.309100
where:
bonds (distance) C4'-P energy: -53.765
bonds (distance) P-C4' energy: -50.390
flat angles C4'-P-C4' energy: -71.189
flat angles P-C4'-P energy: -42.222
tors. eta vs tors. theta energy: -56.743
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -752.241190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.241190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.820077 (E_RNA)
where:
Base-Base interactions energy: -528.139
where: short stacking energy: -219.179
Base-Backbone interact. energy: 4.295
local terms energy: -228.975376
where:
bonds (distance) C4'-P energy: -42.787
bonds (distance) P-C4' energy: -47.014
flat angles C4'-P-C4' energy: -57.417
flat angles P-C4'-P energy: -37.950
tors. eta vs tors. theta energy: -43.808
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -1238.364265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.364265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.852076 (E_RNA)
where:
Base-Base interactions energy: -864.454
where: short stacking energy: -369.162
Base-Backbone interact. energy: -0.177
local terms energy: -374.221353
where:
bonds (distance) C4'-P energy: -71.972
bonds (distance) P-C4' energy: -73.860
flat angles C4'-P-C4' energy: -75.469
flat angles P-C4'-P energy: -41.856
tors. eta vs tors. theta energy: -111.064
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: 2, replica: 4
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -1186.950712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.950712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.281905 (E_RNA)
where:
Base-Base interactions energy: -820.533
where: short stacking energy: -361.046
Base-Backbone interact. energy: -0.753
local terms energy: -365.995691
where:
bonds (distance) C4'-P energy: -63.692
bonds (distance) P-C4' energy: -64.043
flat angles C4'-P-C4' energy: -81.685
flat angles P-C4'-P energy: -55.184
tors. eta vs tors. theta energy: -101.392
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -1144.146519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.146519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.590715 (E_RNA)
where:
Base-Base interactions energy: -771.595
where: short stacking energy: -356.483
Base-Backbone interact. energy: -0.120
local terms energy: -372.876284
where:
bonds (distance) C4'-P energy: -65.075
bonds (distance) P-C4' energy: -69.505
flat angles C4'-P-C4' energy: -66.496
flat angles P-C4'-P energy: -63.540
tors. eta vs tors. theta energy: -108.260
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -1107.333743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.333743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.947614 (E_RNA)
where:
Base-Base interactions energy: -769.706
where: short stacking energy: -328.745
Base-Backbone interact. energy: -0.579
local terms energy: -337.662894
where:
bonds (distance) C4'-P energy: -59.377
bonds (distance) P-C4' energy: -63.130
flat angles C4'-P-C4' energy: -79.740
flat angles P-C4'-P energy: -41.634
tors. eta vs tors. theta energy: -93.783
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: 5, replica: 2
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -1032.254366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.254366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.504088 (E_RNA)
where:
Base-Base interactions energy: -701.330
where: short stacking energy: -309.769
Base-Backbone interact. energy: -0.679
local terms energy: -330.494664
where:
bonds (distance) C4'-P energy: -62.243
bonds (distance) P-C4' energy: -67.702
flat angles C4'-P-C4' energy: -67.365
flat angles P-C4'-P energy: -49.003
tors. eta vs tors. theta energy: -84.182
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -932.211166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.211166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.189153 (E_RNA)
where:
Base-Base interactions energy: -619.090
where: short stacking energy: -284.768
Base-Backbone interact. energy: -1.157
local terms energy: -312.941834
where:
bonds (distance) C4'-P energy: -68.947
bonds (distance) P-C4' energy: -63.066
flat angles C4'-P-C4' energy: -63.076
flat angles P-C4'-P energy: -37.121
tors. eta vs tors. theta energy: -80.732
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: 7, replica: 7
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -900.605814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.605814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.780047 (E_RNA)
where:
Base-Base interactions energy: -619.252
where: short stacking energy: -268.830
Base-Backbone interact. energy: -1.744
local terms energy: -280.784077
where:
bonds (distance) C4'-P energy: -44.058
bonds (distance) P-C4' energy: -65.178
flat angles C4'-P-C4' energy: -56.473
flat angles P-C4'-P energy: -38.168
tors. eta vs tors. theta energy: -76.908
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: 8, replica: 6
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -840.149999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.149999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.998030 (E_RNA)
where:
Base-Base interactions energy: -580.250
where: short stacking energy: -247.408
Base-Backbone interact. energy: 10.560
local terms energy: -271.307976
where:
bonds (distance) C4'-P energy: -62.111
bonds (distance) P-C4' energy: -53.494
flat angles C4'-P-C4' energy: -69.565
flat angles P-C4'-P energy: -27.776
tors. eta vs tors. theta energy: -58.362
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -793.824920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.824920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.532403 (E_RNA)
where:
Base-Base interactions energy: -558.237
where: short stacking energy: -237.637
Base-Backbone interact. energy: -0.326
local terms energy: -235.968746
where:
bonds (distance) C4'-P energy: -42.681
bonds (distance) P-C4' energy: -59.010
flat angles C4'-P-C4' energy: -65.073
flat angles P-C4'-P energy: -23.431
tors. eta vs tors. theta energy: -45.774
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: 10, replica: 1
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -751.525494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.525494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.595489 (E_RNA)
where:
Base-Base interactions energy: -496.876
where: short stacking energy: -211.429
Base-Backbone interact. energy: -0.646
local terms energy: -256.073483
where:
bonds (distance) C4'-P energy: -45.934
bonds (distance) P-C4' energy: -62.474
flat angles C4'-P-C4' energy: -55.476
flat angles P-C4'-P energy: -41.246
tors. eta vs tors. theta energy: -50.943
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: 1, replica: 9
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -1245.476434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.476434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.090005 (E_RNA)
where:
Base-Base interactions energy: -855.929
where: short stacking energy: -375.952
Base-Backbone interact. energy: -3.308
local terms energy: -386.853572
where:
bonds (distance) C4'-P energy: -77.307
bonds (distance) P-C4' energy: -70.949
flat angles C4'-P-C4' energy: -75.176
flat angles P-C4'-P energy: -56.955
tors. eta vs tors. theta energy: -106.467
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: 2, replica: 4
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -1201.057462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.057462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.188289 (E_RNA)
where:
Base-Base interactions energy: -819.110
where: short stacking energy: -355.442
Base-Backbone interact. energy: -0.266
local terms energy: -381.813101
where:
bonds (distance) C4'-P energy: -66.923
bonds (distance) P-C4' energy: -71.918
flat angles C4'-P-C4' energy: -78.256
flat angles P-C4'-P energy: -58.158
tors. eta vs tors. theta energy: -106.558
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -1141.967055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.967055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.746170 (E_RNA)
where:
Base-Base interactions energy: -775.380
where: short stacking energy: -348.966
Base-Backbone interact. energy: -0.756
local terms energy: -366.610348
where:
bonds (distance) C4'-P energy: -58.977
bonds (distance) P-C4' energy: -72.142
flat angles C4'-P-C4' energy: -77.665
flat angles P-C4'-P energy: -55.998
tors. eta vs tors. theta energy: -101.828
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -1119.809139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.809139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.865646 (E_RNA)
where:
Base-Base interactions energy: -765.614
where: short stacking energy: -333.197
Base-Backbone interact. energy: 0.753
local terms energy: -356.004948
where:
bonds (distance) C4'-P energy: -67.493
bonds (distance) P-C4' energy: -61.806
flat angles C4'-P-C4' energy: -75.323
flat angles P-C4'-P energy: -53.085
tors. eta vs tors. theta energy: -98.297
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: 2
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -967.910873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.910873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.225385 (E_RNA)
where:
Base-Base interactions energy: -663.186
where: short stacking energy: -288.049
Base-Backbone interact. energy: 0.050
local terms energy: -306.089017
where:
bonds (distance) C4'-P energy: -63.175
bonds (distance) P-C4' energy: -64.206
flat angles C4'-P-C4' energy: -64.783
flat angles P-C4'-P energy: -41.288
tors. eta vs tors. theta energy: -72.636
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: 7
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -928.546513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.546513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.138500 (E_RNA)
where:
Base-Base interactions energy: -637.375
where: short stacking energy: -251.686
Base-Backbone interact. energy: -3.506
local terms energy: -288.257979
where:
bonds (distance) C4'-P energy: -47.243
bonds (distance) P-C4' energy: -66.157
flat angles C4'-P-C4' energy: -65.032
flat angles P-C4'-P energy: -46.896
tors. eta vs tors. theta energy: -62.930
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: 7, replica: 8
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -907.646969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.646969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.652354 (E_RNA)
where:
Base-Base interactions energy: -604.446
where: short stacking energy: -269.038
Base-Backbone interact. energy: 0.400
local terms energy: -304.606653
where:
bonds (distance) C4'-P energy: -56.775
bonds (distance) P-C4' energy: -62.866
flat angles C4'-P-C4' energy: -66.461
flat angles P-C4'-P energy: -38.515
tors. eta vs tors. theta energy: -79.990
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: 8, replica: 6
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -839.486606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.486606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.500939 (E_RNA)
where:
Base-Base interactions energy: -566.083
where: short stacking energy: -220.030
Base-Backbone interact. energy: -1.393
local terms energy: -273.025061
where:
bonds (distance) C4'-P energy: -53.618
bonds (distance) P-C4' energy: -62.041
flat angles C4'-P-C4' energy: -65.221
flat angles P-C4'-P energy: -43.405
tors. eta vs tors. theta energy: -48.740
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -814.907224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.907224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.990916 (E_RNA)
where:
Base-Base interactions energy: -553.070
where: short stacking energy: -248.701
Base-Backbone interact. energy: 7.530
local terms energy: -270.450978
where:
bonds (distance) C4'-P energy: -50.516
bonds (distance) P-C4' energy: -58.859
flat angles C4'-P-C4' energy: -61.587
flat angles P-C4'-P energy: -35.882
tors. eta vs tors. theta energy: -63.608
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: 10, replica: 1
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -702.642709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.642709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.619684 (E_RNA)
where:
Base-Base interactions energy: -472.029
where: short stacking energy: -192.978
Base-Backbone interact. energy: -0.966
local terms energy: -230.624774
where:
bonds (distance) C4'-P energy: -51.102
bonds (distance) P-C4' energy: -49.537
flat angles C4'-P-C4' energy: -53.671
flat angles P-C4'-P energy: -48.069
tors. eta vs tors. theta energy: -28.245
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: 1, replica: 9
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -1238.154200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.154200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.247733 (E_RNA)
where:
Base-Base interactions energy: -845.540
where: short stacking energy: -348.853
Base-Backbone interact. energy: -0.990
local terms energy: -391.717354
where:
bonds (distance) C4'-P energy: -76.099
bonds (distance) P-C4' energy: -77.873
flat angles C4'-P-C4' energy: -75.271
flat angles P-C4'-P energy: -57.766
tors. eta vs tors. theta energy: -104.708
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -1189.266567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.266567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.441288 (E_RNA)
where:
Base-Base interactions energy: -824.620
where: short stacking energy: -351.961
Base-Backbone interact. energy: -0.354
local terms energy: -364.467109
where:
bonds (distance) C4'-P energy: -78.226
bonds (distance) P-C4' energy: -63.169
flat angles C4'-P-C4' energy: -78.730
flat angles P-C4'-P energy: -44.704
tors. eta vs tors. theta energy: -99.639
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -1150.459941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.459941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.382811 (E_RNA)
where:
Base-Base interactions energy: -782.351
where: short stacking energy: -355.380
Base-Backbone interact. energy: -1.584
local terms energy: -367.448374
where:
bonds (distance) C4'-P energy: -62.580
bonds (distance) P-C4' energy: -72.585
flat angles C4'-P-C4' energy: -77.142
flat angles P-C4'-P energy: -52.503
tors. eta vs tors. theta energy: -102.639
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -1108.533028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.533028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.488952 (E_RNA)
where:
Base-Base interactions energy: -751.851
where: short stacking energy: -344.277
Base-Backbone interact. energy: -1.011
local terms energy: -356.627326
where:
bonds (distance) C4'-P energy: -61.476
bonds (distance) P-C4' energy: -60.160
flat angles C4'-P-C4' energy: -78.859
flat angles P-C4'-P energy: -46.205
tors. eta vs tors. theta energy: -109.928
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -983.705877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.705877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.375897 (E_RNA)
where:
Base-Base interactions energy: -667.480
where: short stacking energy: -275.130
Base-Backbone interact. energy: -0.769
local terms energy: -316.127089
where:
bonds (distance) C4'-P energy: -59.766
bonds (distance) P-C4' energy: -66.550
flat angles C4'-P-C4' energy: -75.214
flat angles P-C4'-P energy: -38.401
tors. eta vs tors. theta energy: -76.197
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -960.277794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.277794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.477299 (E_RNA)
where:
Base-Base interactions energy: -666.081
where: short stacking energy: -273.974
Base-Backbone interact. energy: 0.910
local terms energy: -296.306971
where:
bonds (distance) C4'-P energy: -61.563
bonds (distance) P-C4' energy: -56.606
flat angles C4'-P-C4' energy: -63.731
flat angles P-C4'-P energy: -37.852
tors. eta vs tors. theta energy: -76.555
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -909.794637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.794637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.292008 (E_RNA)
where:
Base-Base interactions energy: -594.710
where: short stacking energy: -270.272
Base-Backbone interact. energy: 0.754
local terms energy: -319.335746
where:
bonds (distance) C4'-P energy: -63.345
bonds (distance) P-C4' energy: -66.441
flat angles C4'-P-C4' energy: -71.171
flat angles P-C4'-P energy: -41.820
tors. eta vs tors. theta energy: -76.559
Dist. restrs. and SS energy: 3.497 (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: 6
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -804.186563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.186563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.834083 (E_RNA)
where:
Base-Base interactions energy: -532.232
where: short stacking energy: -223.875
Base-Backbone interact. energy: -1.222
local terms energy: -271.380866
where:
bonds (distance) C4'-P energy: -52.780
bonds (distance) P-C4' energy: -64.794
flat angles C4'-P-C4' energy: -65.732
flat angles P-C4'-P energy: -44.496
tors. eta vs tors. theta energy: -43.578
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: 9, replica: 5
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -806.976063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.976063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.102315 (E_RNA)
where:
Base-Base interactions energy: -544.542
where: short stacking energy: -241.309
Base-Backbone interact. energy: 2.298
local terms energy: -265.858428
where:
bonds (distance) C4'-P energy: -59.457
bonds (distance) P-C4' energy: -52.884
flat angles C4'-P-C4' energy: -61.823
flat angles P-C4'-P energy: -39.752
tors. eta vs tors. theta energy: -51.942
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -721.698054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.698054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.618113 (E_RNA)
where:
Base-Base interactions energy: -452.607
where: short stacking energy: -178.400
Base-Backbone interact. energy: 5.051
local terms energy: -276.062022
where:
bonds (distance) C4'-P energy: -59.174
bonds (distance) P-C4' energy: -76.106
flat angles C4'-P-C4' energy: -70.727
flat angles P-C4'-P energy: -30.225
tors. eta vs tors. theta energy: -39.831
Dist. restrs. and SS energy: 1.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -1246.394375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.394375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.097823 (E_RNA)
where:
Base-Base interactions energy: -850.398
where: short stacking energy: -356.151
Base-Backbone interact. energy: -0.742
local terms energy: -395.957229
where:
bonds (distance) C4'-P energy: -74.293
bonds (distance) P-C4' energy: -78.031
flat angles C4'-P-C4' energy: -83.666
flat angles P-C4'-P energy: -60.101
tors. eta vs tors. theta energy: -99.867
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -1167.429258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.429258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.811824 (E_RNA)
where:
Base-Base interactions energy: -799.119
where: short stacking energy: -342.931
Base-Backbone interact. energy: -1.568
local terms energy: -367.124415
where:
bonds (distance) C4'-P energy: -62.163
bonds (distance) P-C4' energy: -69.397
flat angles C4'-P-C4' energy: -83.784
flat angles P-C4'-P energy: -56.219
tors. eta vs tors. theta energy: -95.562
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: 3, replica: 4
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -1153.202864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.202864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.544672 (E_RNA)
where:
Base-Base interactions energy: -788.648
where: short stacking energy: -345.281
Base-Backbone interact. energy: -0.468
local terms energy: -364.428593
where:
bonds (distance) C4'-P energy: -63.504
bonds (distance) P-C4' energy: -73.001
flat angles C4'-P-C4' energy: -75.398
flat angles P-C4'-P energy: -52.915
tors. eta vs tors. theta energy: -99.611
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -1121.266672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.266672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.665312 (E_RNA)
where:
Base-Base interactions energy: -754.134
where: short stacking energy: -346.333
Base-Backbone interact. energy: -0.507
local terms energy: -367.023882
where:
bonds (distance) C4'-P energy: -61.549
bonds (distance) P-C4' energy: -69.993
flat angles C4'-P-C4' energy: -75.920
flat angles P-C4'-P energy: -57.486
tors. eta vs tors. theta energy: -102.075
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -991.499029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.499029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.962417 (E_RNA)
where:
Base-Base interactions energy: -662.464
where: short stacking energy: -288.374
Base-Backbone interact. energy: 1.019
local terms energy: -331.517377
where:
bonds (distance) C4'-P energy: -59.078
bonds (distance) P-C4' energy: -69.228
flat angles C4'-P-C4' energy: -75.359
flat angles P-C4'-P energy: -45.791
tors. eta vs tors. theta energy: -82.062
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -970.480124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.480124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.071447 (E_RNA)
where:
Base-Base interactions energy: -669.673
where: short stacking energy: -282.697
Base-Backbone interact. energy: -1.768
local terms energy: -299.630014
where:
bonds (distance) C4'-P energy: -61.826
bonds (distance) P-C4' energy: -56.547
flat angles C4'-P-C4' energy: -71.118
flat angles P-C4'-P energy: -34.104
tors. eta vs tors. theta energy: -76.036
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: 7, replica: 8
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -911.129426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.129426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.151319 (E_RNA)
where:
Base-Base interactions energy: -607.235
where: short stacking energy: -276.086
Base-Backbone interact. energy: -1.395
local terms energy: -303.521133
where:
bonds (distance) C4'-P energy: -63.128
bonds (distance) P-C4' energy: -62.276
flat angles C4'-P-C4' energy: -54.913
flat angles P-C4'-P energy: -44.964
tors. eta vs tors. theta energy: -78.240
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -825.477645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.477645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.199061 (E_RNA)
where:
Base-Base interactions energy: -548.141
where: short stacking energy: -221.071
Base-Backbone interact. energy: 3.825
local terms energy: -282.883465
where:
bonds (distance) C4'-P energy: -63.020
bonds (distance) P-C4' energy: -60.308
flat angles C4'-P-C4' energy: -61.166
flat angles P-C4'-P energy: -46.293
tors. eta vs tors. theta energy: -52.097
Dist. restrs. and SS energy: 1.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -786.532965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.532965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.646478 (E_RNA)
where:
Base-Base interactions energy: -522.484
where: short stacking energy: -240.506
Base-Backbone interact. energy: 1.517
local terms energy: -266.679374
where:
bonds (distance) C4'-P energy: -53.984
bonds (distance) P-C4' energy: -59.231
flat angles C4'-P-C4' energy: -60.171
flat angles P-C4'-P energy: -42.113
tors. eta vs tors. theta energy: -51.181
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -764.044151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.044151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.907624 (E_RNA)
where:
Base-Base interactions energy: -519.285
where: short stacking energy: -218.192
Base-Backbone interact. energy: 3.941
local terms energy: -249.564173
where:
bonds (distance) C4'-P energy: -49.068
bonds (distance) P-C4' energy: -56.370
flat angles C4'-P-C4' energy: -56.663
flat angles P-C4'-P energy: -42.650
tors. eta vs tors. theta energy: -44.813
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: 1, replica: 9
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -1240.854401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.854401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.871125 (E_RNA)
where:
Base-Base interactions energy: -867.637
where: short stacking energy: -367.554
Base-Backbone interact. energy: -1.157
local terms energy: -373.076789
where:
bonds (distance) C4'-P energy: -71.505
bonds (distance) P-C4' energy: -58.483
flat angles C4'-P-C4' energy: -80.464
flat angles P-C4'-P energy: -56.205
tors. eta vs tors. theta energy: -106.419
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: 2, replica: 10
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -1179.965192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.965192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.419987 (E_RNA)
where:
Base-Base interactions energy: -812.174
where: short stacking energy: -352.220
Base-Backbone interact. energy: 0.034
local terms energy: -368.279208
where:
bonds (distance) C4'-P energy: -61.619
bonds (distance) P-C4' energy: -71.024
flat angles C4'-P-C4' energy: -77.166
flat angles P-C4'-P energy: -50.961
tors. eta vs tors. theta energy: -107.509
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -1142.285455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.285455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.618257 (E_RNA)
where:
Base-Base interactions energy: -796.495
where: short stacking energy: -342.988
Base-Backbone interact. energy: -2.154
local terms energy: -343.969004
where:
bonds (distance) C4'-P energy: -65.456
bonds (distance) P-C4' energy: -59.185
flat angles C4'-P-C4' energy: -77.766
flat angles P-C4'-P energy: -47.480
tors. eta vs tors. theta energy: -94.081
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -1126.857250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.857250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.613345 (E_RNA)
where:
Base-Base interactions energy: -767.050
where: short stacking energy: -350.979
Base-Backbone interact. energy: -1.723
local terms energy: -358.840428
where:
bonds (distance) C4'-P energy: -59.707
bonds (distance) P-C4' energy: -67.231
flat angles C4'-P-C4' energy: -74.585
flat angles P-C4'-P energy: -45.606
tors. eta vs tors. theta energy: -111.711
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: 2
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -1010.074970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.074970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.528184 (E_RNA)
where:
Base-Base interactions energy: -682.455
where: short stacking energy: -292.504
Base-Backbone interact. energy: -0.549
local terms energy: -328.524498
where:
bonds (distance) C4'-P energy: -63.761
bonds (distance) P-C4' energy: -65.143
flat angles C4'-P-C4' energy: -73.661
flat angles P-C4'-P energy: -40.626
tors. eta vs tors. theta energy: -85.334
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: 7
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -985.024675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.024675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.009889 (E_RNA)
where:
Base-Base interactions energy: -668.880
where: short stacking energy: -271.131
Base-Backbone interact. energy: -3.059
local terms energy: -314.070618
where:
bonds (distance) C4'-P energy: -57.602
bonds (distance) P-C4' energy: -69.827
flat angles C4'-P-C4' energy: -77.301
flat angles P-C4'-P energy: -28.443
tors. eta vs tors. theta energy: -80.898
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: 7, replica: 8
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -893.631025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.631025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.623384 (E_RNA)
where:
Base-Base interactions energy: -587.963
where: short stacking energy: -248.803
Base-Backbone interact. energy: -0.768
local terms energy: -305.892723
where:
bonds (distance) C4'-P energy: -66.832
bonds (distance) P-C4' energy: -74.239
flat angles C4'-P-C4' energy: -68.823
flat angles P-C4'-P energy: -31.561
tors. eta vs tors. theta energy: -64.438
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: 8, replica: 5
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -807.786101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.786101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.027676 (E_RNA)
where:
Base-Base interactions energy: -520.112
where: short stacking energy: -221.197
Base-Backbone interact. energy: -0.523
local terms energy: -288.393381
where:
bonds (distance) C4'-P energy: -55.417
bonds (distance) P-C4' energy: -63.467
flat angles C4'-P-C4' energy: -69.411
flat angles P-C4'-P energy: -43.190
tors. eta vs tors. theta energy: -56.908
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -824.683281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.683281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.974558 (E_RNA)
where:
Base-Base interactions energy: -574.353
where: short stacking energy: -223.119
Base-Backbone interact. energy: -2.313
local terms energy: -248.308438
where:
bonds (distance) C4'-P energy: -47.157
bonds (distance) P-C4' energy: -58.913
flat angles C4'-P-C4' energy: -56.677
flat angles P-C4'-P energy: -34.165
tors. eta vs tors. theta energy: -51.396
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -753.540669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.540669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.434211 (E_RNA)
where:
Base-Base interactions energy: -489.433
where: short stacking energy: -205.045
Base-Backbone interact. energy: -1.400
local terms energy: -263.600691
where:
bonds (distance) C4'-P energy: -66.697
bonds (distance) P-C4' energy: -57.979
flat angles C4'-P-C4' energy: -60.321
flat angles P-C4'-P energy: -28.053
tors. eta vs tors. theta energy: -50.551
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -1263.878202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.878202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.699173 (E_RNA)
where:
Base-Base interactions energy: -874.929
where: short stacking energy: -382.132
Base-Backbone interact. energy: 1.210
local terms energy: -390.979878
where:
bonds (distance) C4'-P energy: -63.564
bonds (distance) P-C4' energy: -75.289
flat angles C4'-P-C4' energy: -85.785
flat angles P-C4'-P energy: -51.843
tors. eta vs tors. theta energy: -114.499
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: 2, replica: 10
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -1164.808818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.808818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.091075 (E_RNA)
where:
Base-Base interactions energy: -812.754
where: short stacking energy: -366.743
Base-Backbone interact. energy: 2.049
local terms energy: -354.385719
where:
bonds (distance) C4'-P energy: -65.233
bonds (distance) P-C4' energy: -66.803
flat angles C4'-P-C4' energy: -71.362
flat angles P-C4'-P energy: -51.329
tors. eta vs tors. theta energy: -99.659
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: 3, replica: 4
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -1127.925708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.925708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.706687 (E_RNA)
where:
Base-Base interactions energy: -778.466
where: short stacking energy: -333.793
Base-Backbone interact. energy: -2.213
local terms energy: -348.027537
where:
bonds (distance) C4'-P energy: -64.003
bonds (distance) P-C4' energy: -66.301
flat angles C4'-P-C4' energy: -75.289
flat angles P-C4'-P energy: -46.838
tors. eta vs tors. theta energy: -95.597
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: 4, replica: 3
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -1119.717648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.717648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.164007 (E_RNA)
where:
Base-Base interactions energy: -775.406
where: short stacking energy: -340.204
Base-Backbone interact. energy: -0.685
local terms energy: -344.072936
where:
bonds (distance) C4'-P energy: -70.089
bonds (distance) P-C4' energy: -59.493
flat angles C4'-P-C4' energy: -74.634
flat angles P-C4'-P energy: -33.819
tors. eta vs tors. theta energy: -106.037
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: 2
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -986.290077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.290077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.892695 (E_RNA)
where:
Base-Base interactions energy: -679.126
where: short stacking energy: -297.444
Base-Backbone interact. energy: -1.641
local terms energy: -307.125703
where:
bonds (distance) C4'-P energy: -65.985
bonds (distance) P-C4' energy: -60.605
flat angles C4'-P-C4' energy: -55.476
flat angles P-C4'-P energy: -45.012
tors. eta vs tors. theta energy: -80.046
Dist. restrs. and SS energy: 1.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -1015.058486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.058486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.829182 (E_RNA)
where:
Base-Base interactions energy: -678.987
where: short stacking energy: -294.420
Base-Backbone interact. energy: -1.557
local terms energy: -335.284648
where:
bonds (distance) C4'-P energy: -72.141
bonds (distance) P-C4' energy: -63.469
flat angles C4'-P-C4' energy: -76.137
flat angles P-C4'-P energy: -46.236
tors. eta vs tors. theta energy: -77.302
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: 7, replica: 8
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -886.068869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.068869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.393960 (E_RNA)
where:
Base-Base interactions energy: -608.027
where: short stacking energy: -259.926
Base-Backbone interact. energy: 0.996
local terms energy: -279.363059
where:
bonds (distance) C4'-P energy: -47.724
bonds (distance) P-C4' energy: -63.963
flat angles C4'-P-C4' energy: -62.374
flat angles P-C4'-P energy: -37.615
tors. eta vs tors. theta energy: -67.687
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -858.767812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.767812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.116335 (E_RNA)
where:
Base-Base interactions energy: -558.372
where: short stacking energy: -249.071
Base-Backbone interact. energy: -0.888
local terms energy: -299.856838
where:
bonds (distance) C4'-P energy: -44.324
bonds (distance) P-C4' energy: -72.658
flat angles C4'-P-C4' energy: -74.344
flat angles P-C4'-P energy: -44.042
tors. eta vs tors. theta energy: -64.488
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -759.100677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.100677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.857396 (E_RNA)
where:
Base-Base interactions energy: -493.892
where: short stacking energy: -226.528
Base-Backbone interact. energy: -0.281
local terms energy: -265.684714
where:
bonds (distance) C4'-P energy: -50.222
bonds (distance) P-C4' energy: -63.986
flat angles C4'-P-C4' energy: -65.277
flat angles P-C4'-P energy: -34.693
tors. eta vs tors. theta energy: -51.508
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: 10, replica: 1
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -715.089364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.089364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.514898 (E_RNA)
where:
Base-Base interactions energy: -470.581
where: short stacking energy: -197.363
Base-Backbone interact. energy: -0.126
local terms energy: -244.807827
where:
bonds (distance) C4'-P energy: -52.773
bonds (distance) P-C4' energy: -63.655
flat angles C4'-P-C4' energy: -51.491
flat angles P-C4'-P energy: -38.111
tors. eta vs tors. theta energy: -38.778
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -1249.182904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.182904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.585790 (E_RNA)
where:
Base-Base interactions energy: -864.808
where: short stacking energy: -366.860
Base-Backbone interact. energy: -1.749
local terms energy: -383.028903
where:
bonds (distance) C4'-P energy: -67.672
bonds (distance) P-C4' energy: -74.305
flat angles C4'-P-C4' energy: -79.489
flat angles P-C4'-P energy: -56.525
tors. eta vs tors. theta energy: -105.038
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: 10
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -1165.938018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.938018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.186645 (E_RNA)
where:
Base-Base interactions energy: -830.530
where: short stacking energy: -356.280
Base-Backbone interact. energy: 0.523
local terms energy: -336.180377
where:
bonds (distance) C4'-P energy: -50.228
bonds (distance) P-C4' energy: -46.727
flat angles C4'-P-C4' energy: -83.227
flat angles P-C4'-P energy: -54.070
tors. eta vs tors. theta energy: -101.929
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -1134.896398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.896398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.465328 (E_RNA)
where:
Base-Base interactions energy: -787.013
where: short stacking energy: -369.920
Base-Backbone interact. energy: -1.404
local terms energy: -347.048180
where:
bonds (distance) C4'-P energy: -54.564
bonds (distance) P-C4' energy: -67.081
flat angles C4'-P-C4' energy: -64.796
flat angles P-C4'-P energy: -52.350
tors. eta vs tors. theta energy: -108.256
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: 4, replica: 4
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -1131.194086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.194086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.632071 (E_RNA)
where:
Base-Base interactions energy: -771.199
where: short stacking energy: -335.180
Base-Backbone interact. energy: -1.657
local terms energy: -358.775996
where:
bonds (distance) C4'-P energy: -58.366
bonds (distance) P-C4' energy: -65.288
flat angles C4'-P-C4' energy: -83.498
flat angles P-C4'-P energy: -58.157
tors. eta vs tors. theta energy: -93.467
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -1041.623430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.623430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.212221 (E_RNA)
where:
Base-Base interactions energy: -701.079
where: short stacking energy: -309.022
Base-Backbone interact. energy: 1.263
local terms energy: -342.396382
where:
bonds (distance) C4'-P energy: -63.833
bonds (distance) P-C4' energy: -58.254
flat angles C4'-P-C4' energy: -75.927
flat angles P-C4'-P energy: -47.063
tors. eta vs tors. theta energy: -97.320
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -981.033485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.033485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.806056 (E_RNA)
where:
Base-Base interactions energy: -672.271
where: short stacking energy: -285.524
Base-Backbone interact. energy: 1.839
local terms energy: -311.374511
where:
bonds (distance) C4'-P energy: -57.971
bonds (distance) P-C4' energy: -59.508
flat angles C4'-P-C4' energy: -72.786
flat angles P-C4'-P energy: -46.473
tors. eta vs tors. theta energy: -74.638
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -900.934202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.934202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.776067 (E_RNA)
where:
Base-Base interactions energy: -613.893
where: short stacking energy: -258.431
Base-Backbone interact. energy: 0.809
local terms energy: -288.692022
where:
bonds (distance) C4'-P energy: -57.141
bonds (distance) P-C4' energy: -66.756
flat angles C4'-P-C4' energy: -61.894
flat angles P-C4'-P energy: -43.884
tors. eta vs tors. theta energy: -59.018
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: 8, replica: 8
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -867.163575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.163575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.501978 (E_RNA)
where:
Base-Base interactions energy: -591.651
where: short stacking energy: -259.751
Base-Backbone interact. energy: -0.040
local terms energy: -277.810545
where:
bonds (distance) C4'-P energy: -60.672
bonds (distance) P-C4' energy: -50.265
flat angles C4'-P-C4' energy: -60.368
flat angles P-C4'-P energy: -37.875
tors. eta vs tors. theta energy: -68.631
Dist. restrs. and SS energy: 2.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -810.863122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.863122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.493815 (E_RNA)
where:
Base-Base interactions energy: -558.049
where: short stacking energy: -227.990
Base-Backbone interact. energy: 0.338
local terms energy: -253.783161
where:
bonds (distance) C4'-P energy: -51.107
bonds (distance) P-C4' energy: -52.187
flat angles C4'-P-C4' energy: -61.936
flat angles P-C4'-P energy: -38.409
tors. eta vs tors. theta energy: -50.144
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -719.042771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.042771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.375030 (E_RNA)
where:
Base-Base interactions energy: -476.929
where: short stacking energy: -195.002
Base-Backbone interact. energy: 2.874
local terms energy: -247.319393
where:
bonds (distance) C4'-P energy: -61.019
bonds (distance) P-C4' energy: -41.334
flat angles C4'-P-C4' energy: -53.525
flat angles P-C4'-P energy: -45.704
tors. eta vs tors. theta energy: -45.736
Dist. restrs. and SS energy: 2.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -1225.654404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.654404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.149139 (E_RNA)
where:
Base-Base interactions energy: -852.690
where: short stacking energy: -363.665
Base-Backbone interact. energy: -2.011
local terms energy: -371.447872
where:
bonds (distance) C4'-P energy: -59.749
bonds (distance) P-C4' energy: -71.211
flat angles C4'-P-C4' energy: -81.443
flat angles P-C4'-P energy: -51.982
tors. eta vs tors. theta energy: -107.063
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -1168.800026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.800026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.977875 (E_RNA)
where:
Base-Base interactions energy: -797.030
where: short stacking energy: -362.342
Base-Backbone interact. energy: -1.306
local terms energy: -370.641795
where:
bonds (distance) C4'-P energy: -60.609
bonds (distance) P-C4' energy: -73.754
flat angles C4'-P-C4' energy: -75.839
flat angles P-C4'-P energy: -50.559
tors. eta vs tors. theta energy: -109.880
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -1136.579822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.579822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.775259 (E_RNA)
where:
Base-Base interactions energy: -781.630
where: short stacking energy: -347.151
Base-Backbone interact. energy: -0.714
local terms energy: -355.431181
where:
bonds (distance) C4'-P energy: -59.677
bonds (distance) P-C4' energy: -68.021
flat angles C4'-P-C4' energy: -80.945
flat angles P-C4'-P energy: -54.812
tors. eta vs tors. theta energy: -91.976
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -1139.119361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.119361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.560971 (E_RNA)
where:
Base-Base interactions energy: -782.001
where: short stacking energy: -341.286
Base-Backbone interact. energy: -0.836
local terms energy: -356.724051
where:
bonds (distance) C4'-P energy: -64.776
bonds (distance) P-C4' energy: -64.278
flat angles C4'-P-C4' energy: -76.137
flat angles P-C4'-P energy: -50.283
tors. eta vs tors. theta energy: -101.251
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -1038.335304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.335304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.618989 (E_RNA)
where:
Base-Base interactions energy: -711.890
where: short stacking energy: -309.693
Base-Backbone interact. energy: 2.306
local terms energy: -329.035605
where:
bonds (distance) C4'-P energy: -66.977
bonds (distance) P-C4' energy: -55.206
flat angles C4'-P-C4' energy: -74.340
flat angles P-C4'-P energy: -47.176
tors. eta vs tors. theta energy: -85.337
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: 6, replica: 2
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -964.157184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.157184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.641613 (E_RNA)
where:
Base-Base interactions energy: -664.573
where: short stacking energy: -272.055
Base-Backbone interact. energy: 1.388
local terms energy: -301.455731
where:
bonds (distance) C4'-P energy: -55.941
bonds (distance) P-C4' energy: -55.106
flat angles C4'-P-C4' energy: -72.197
flat angles P-C4'-P energy: -44.879
tors. eta vs tors. theta energy: -73.332
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: 7, replica: 6
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -878.059298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.059298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.990348 (E_RNA)
where:
Base-Base interactions energy: -601.376
where: short stacking energy: -256.060
Base-Backbone interact. energy: 1.580
local terms energy: -279.194823
where:
bonds (distance) C4'-P energy: -47.696
bonds (distance) P-C4' energy: -65.727
flat angles C4'-P-C4' energy: -63.788
flat angles P-C4'-P energy: -39.494
tors. eta vs tors. theta energy: -62.490
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: 8, replica: 8
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -912.818324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.818324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.031782 (E_RNA)
where:
Base-Base interactions energy: -615.318
where: short stacking energy: -261.473
Base-Backbone interact. energy: -1.520
local terms energy: -297.193623
where:
bonds (distance) C4'-P energy: -64.550
bonds (distance) P-C4' energy: -51.367
flat angles C4'-P-C4' energy: -60.450
flat angles P-C4'-P energy: -37.696
tors. eta vs tors. theta energy: -83.131
Dist. restrs. and SS energy: 1.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -821.793200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.793200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.375700 (E_RNA)
where:
Base-Base interactions energy: -544.854
where: short stacking energy: -241.589
Base-Backbone interact. energy: -0.495
local terms energy: -280.026442
where:
bonds (distance) C4'-P energy: -60.070
bonds (distance) P-C4' energy: -50.264
flat angles C4'-P-C4' energy: -64.662
flat angles P-C4'-P energy: -45.464
tors. eta vs tors. theta energy: -59.568
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: 10, replica: 1
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -736.979916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.979916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.814800 (E_RNA)
where:
Base-Base interactions energy: -495.229
where: short stacking energy: -227.567
Base-Backbone interact. energy: -0.489
local terms energy: -242.096916
where:
bonds (distance) C4'-P energy: -60.062
bonds (distance) P-C4' energy: -47.191
flat angles C4'-P-C4' energy: -58.782
flat angles P-C4'-P energy: -24.681
tors. eta vs tors. theta energy: -51.381
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: 1, replica: 9
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -1234.671228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.671228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.055159 (E_RNA)
where:
Base-Base interactions energy: -850.507
where: short stacking energy: -365.154
Base-Backbone interact. energy: -2.195
local terms energy: -382.353718
where:
bonds (distance) C4'-P energy: -68.818
bonds (distance) P-C4' energy: -76.355
flat angles C4'-P-C4' energy: -83.283
flat angles P-C4'-P energy: -50.444
tors. eta vs tors. theta energy: -103.454
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: 3
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -1157.178760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.178760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.647867 (E_RNA)
where:
Base-Base interactions energy: -774.875
where: short stacking energy: -353.985
Base-Backbone interact. energy: -0.607
local terms energy: -382.166394
where:
bonds (distance) C4'-P energy: -64.799
bonds (distance) P-C4' energy: -66.483
flat angles C4'-P-C4' energy: -76.764
flat angles P-C4'-P energy: -56.964
tors. eta vs tors. theta energy: -117.157
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: 3, replica: 4
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -1150.030342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.030342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.736396 (E_RNA)
where:
Base-Base interactions energy: -793.634
where: short stacking energy: -350.158
Base-Backbone interact. energy: -0.759
local terms energy: -356.343475
where:
bonds (distance) C4'-P energy: -74.143
bonds (distance) P-C4' energy: -62.689
flat angles C4'-P-C4' energy: -68.091
flat angles P-C4'-P energy: -56.941
tors. eta vs tors. theta energy: -94.480
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: 4, replica: 10
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -1109.403727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.403727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.872532 (E_RNA)
where:
Base-Base interactions energy: -782.129
where: short stacking energy: -336.544
Base-Backbone interact. energy: -1.009
local terms energy: -326.734441
where:
bonds (distance) C4'-P energy: -57.616
bonds (distance) P-C4' energy: -65.686
flat angles C4'-P-C4' energy: -74.784
flat angles P-C4'-P energy: -36.603
tors. eta vs tors. theta energy: -92.045
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: 5, replica: 7
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -1034.780481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.780481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.005262 (E_RNA)
where:
Base-Base interactions energy: -693.597
where: short stacking energy: -288.960
Base-Backbone interact. energy: -1.402
local terms energy: -340.005775
where:
bonds (distance) C4'-P energy: -74.462
bonds (distance) P-C4' energy: -66.449
flat angles C4'-P-C4' energy: -73.306
flat angles P-C4'-P energy: -43.430
tors. eta vs tors. theta energy: -82.358
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -968.736784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.736784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.530426 (E_RNA)
where:
Base-Base interactions energy: -662.259
where: short stacking energy: -282.439
Base-Backbone interact. energy: -1.304
local terms energy: -305.967876
where:
bonds (distance) C4'-P energy: -60.091
bonds (distance) P-C4' energy: -69.426
flat angles C4'-P-C4' energy: -67.032
flat angles P-C4'-P energy: -35.994
tors. eta vs tors. theta energy: -73.425
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: 8
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -912.655643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.655643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.245028 (E_RNA)
where:
Base-Base interactions energy: -596.609
where: short stacking energy: -269.255
Base-Backbone interact. energy: 1.807
local terms energy: -318.443220
where:
bonds (distance) C4'-P energy: -61.738
bonds (distance) P-C4' energy: -61.999
flat angles C4'-P-C4' energy: -65.525
flat angles P-C4'-P energy: -52.027
tors. eta vs tors. theta energy: -77.155
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -848.426386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.426386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.893541 (E_RNA)
where:
Base-Base interactions energy: -569.319
where: short stacking energy: -238.953
Base-Backbone interact. energy: -1.216
local terms energy: -278.358429
where:
bonds (distance) C4'-P energy: -55.442
bonds (distance) P-C4' energy: -63.892
flat angles C4'-P-C4' energy: -58.573
flat angles P-C4'-P energy: -42.273
tors. eta vs tors. theta energy: -58.178
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -830.511576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.511576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.157787 (E_RNA)
where:
Base-Base interactions energy: -579.310
where: short stacking energy: -241.765
Base-Backbone interact. energy: 1.750
local terms energy: -253.597817
where:
bonds (distance) C4'-P energy: -55.062
bonds (distance) P-C4' energy: -45.544
flat angles C4'-P-C4' energy: -60.890
flat angles P-C4'-P energy: -31.810
tors. eta vs tors. theta energy: -60.291
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -763.040692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.040692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.873988 (E_RNA)
where:
Base-Base interactions energy: -512.789
where: short stacking energy: -219.146
Base-Backbone interact. energy: 2.968
local terms energy: -254.053099
where:
bonds (distance) C4'-P energy: -66.250
bonds (distance) P-C4' energy: -44.570
flat angles C4'-P-C4' energy: -59.965
flat angles P-C4'-P energy: -34.212
tors. eta vs tors. theta energy: -49.057
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: 1, replica: 9
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -1232.342465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.342465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.604828 (E_RNA)
where:
Base-Base interactions energy: -862.200
where: short stacking energy: -370.099
Base-Backbone interact. energy: -2.088
local terms energy: -368.316696
where:
bonds (distance) C4'-P energy: -63.618
bonds (distance) P-C4' energy: -73.350
flat angles C4'-P-C4' energy: -74.853
flat angles P-C4'-P energy: -46.846
tors. eta vs tors. theta energy: -109.650
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -1214.712125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.712125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.038577 (E_RNA)
where:
Base-Base interactions energy: -850.984
where: short stacking energy: -370.287
Base-Backbone interact. energy: -0.380
local terms energy: -363.674306
where:
bonds (distance) C4'-P energy: -66.728
bonds (distance) P-C4' energy: -77.122
flat angles C4'-P-C4' energy: -72.186
flat angles P-C4'-P energy: -42.538
tors. eta vs tors. theta energy: -105.101
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -1152.686532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.686532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.899702 (E_RNA)
where:
Base-Base interactions energy: -780.707
where: short stacking energy: -355.423
Base-Backbone interact. energy: -1.438
local terms energy: -370.754691
where:
bonds (distance) C4'-P energy: -57.977
bonds (distance) P-C4' energy: -69.797
flat angles C4'-P-C4' energy: -77.485
flat angles P-C4'-P energy: -56.355
tors. eta vs tors. theta energy: -109.141
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -1121.992698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.992698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.144787 (E_RNA)
where:
Base-Base interactions energy: -770.661
where: short stacking energy: -336.159
Base-Backbone interact. energy: -0.588
local terms energy: -350.895529
where:
bonds (distance) C4'-P energy: -59.993
bonds (distance) P-C4' energy: -75.774
flat angles C4'-P-C4' energy: -74.613
flat angles P-C4'-P energy: -53.262
tors. eta vs tors. theta energy: -87.254
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -1027.880762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.880762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.700576 (E_RNA)
where:
Base-Base interactions energy: -716.685
where: short stacking energy: -311.814
Base-Backbone interact. energy: -0.710
local terms energy: -311.306219
where:
bonds (distance) C4'-P energy: -60.188
bonds (distance) P-C4' energy: -61.057
flat angles C4'-P-C4' energy: -63.747
flat angles P-C4'-P energy: -40.725
tors. eta vs tors. theta energy: -85.590
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: 6, replica: 2
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -985.410799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.410799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.450499 (E_RNA)
where:
Base-Base interactions energy: -669.516
where: short stacking energy: -278.100
Base-Backbone interact. energy: -0.189
local terms energy: -316.744654
where:
bonds (distance) C4'-P energy: -58.279
bonds (distance) P-C4' energy: -69.902
flat angles C4'-P-C4' energy: -72.860
flat angles P-C4'-P energy: -44.710
tors. eta vs tors. theta energy: -70.994
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -853.728364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.728364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.036002 (E_RNA)
where:
Base-Base interactions energy: -549.048
where: short stacking energy: -235.723
Base-Backbone interact. energy: 0.193
local terms energy: -305.181231
where:
bonds (distance) C4'-P energy: -72.162
bonds (distance) P-C4' energy: -64.787
flat angles C4'-P-C4' energy: -59.778
flat angles P-C4'-P energy: -45.368
tors. eta vs tors. theta energy: -63.085
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: 8, replica: 6
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -849.775745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.775745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.244027 (E_RNA)
where:
Base-Base interactions energy: -583.064
where: short stacking energy: -249.030
Base-Backbone interact. energy: -3.184
local terms energy: -263.996142
where:
bonds (distance) C4'-P energy: -51.598
bonds (distance) P-C4' energy: -58.851
flat angles C4'-P-C4' energy: -55.482
flat angles P-C4'-P energy: -39.319
tors. eta vs tors. theta energy: -58.746
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: 9, replica: 5
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -777.247791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.247791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.986942 (E_RNA)
where:
Base-Base interactions energy: -512.997
where: short stacking energy: -200.894
Base-Backbone interact. energy: -0.414
local terms energy: -265.576137
where:
bonds (distance) C4'-P energy: -59.649
bonds (distance) P-C4' energy: -55.358
flat angles C4'-P-C4' energy: -57.237
flat angles P-C4'-P energy: -42.008
tors. eta vs tors. theta energy: -51.324
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: 10, replica: 1
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -754.124247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.124247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.844618 (E_RNA)
where:
Base-Base interactions energy: -538.007
where: short stacking energy: -212.775
Base-Backbone interact. energy: 1.839
local terms energy: -219.675971
where:
bonds (distance) C4'-P energy: -46.170
bonds (distance) P-C4' energy: -48.146
flat angles C4'-P-C4' energy: -51.573
flat angles P-C4'-P energy: -25.985
tors. eta vs tors. theta energy: -47.803
Dist. restrs. and SS energy: 1.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -1225.644451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.644451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.913483 (E_RNA)
where:
Base-Base interactions energy: -858.308
where: short stacking energy: -371.853
Base-Backbone interact. energy: -1.716
local terms energy: -365.888660
where:
bonds (distance) C4'-P energy: -71.864
bonds (distance) P-C4' energy: -72.308
flat angles C4'-P-C4' energy: -78.164
flat angles P-C4'-P energy: -44.027
tors. eta vs tors. theta energy: -99.525
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -1214.550152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.550152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.869008 (E_RNA)
where:
Base-Base interactions energy: -843.044
where: short stacking energy: -353.369
Base-Backbone interact. energy: -0.267
local terms energy: -371.558064
where:
bonds (distance) C4'-P energy: -65.650
bonds (distance) P-C4' energy: -69.459
flat angles C4'-P-C4' energy: -77.024
flat angles P-C4'-P energy: -54.402
tors. eta vs tors. theta energy: -105.023
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -1147.877479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.877479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.581573 (E_RNA)
where:
Base-Base interactions energy: -808.465
where: short stacking energy: -354.626
Base-Backbone interact. energy: -0.384
local terms energy: -339.731845
where:
bonds (distance) C4'-P energy: -62.700
bonds (distance) P-C4' energy: -60.954
flat angles C4'-P-C4' energy: -70.140
flat angles P-C4'-P energy: -47.461
tors. eta vs tors. theta energy: -98.476
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: 4, replica: 3
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -1127.519464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.519464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.794667 (E_RNA)
where:
Base-Base interactions energy: -761.382
where: short stacking energy: -337.740
Base-Backbone interact. energy: -1.202
local terms energy: -365.210651
where:
bonds (distance) C4'-P energy: -60.094
bonds (distance) P-C4' energy: -63.018
flat angles C4'-P-C4' energy: -85.078
flat angles P-C4'-P energy: -56.185
tors. eta vs tors. theta energy: -100.835
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -1004.385831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.385831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.360064 (E_RNA)
where:
Base-Base interactions energy: -694.937
where: short stacking energy: -279.000
Base-Backbone interact. energy: -1.277
local terms energy: -309.146304
where:
bonds (distance) C4'-P energy: -61.943
bonds (distance) P-C4' energy: -68.223
flat angles C4'-P-C4' energy: -65.470
flat angles P-C4'-P energy: -41.953
tors. eta vs tors. theta energy: -71.558
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: 7
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -1004.571451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.571451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.554878 (E_RNA)
where:
Base-Base interactions energy: -689.695
where: short stacking energy: -306.831
Base-Backbone interact. energy: -0.682
local terms energy: -315.177458
where:
bonds (distance) C4'-P energy: -52.090
bonds (distance) P-C4' energy: -62.444
flat angles C4'-P-C4' energy: -62.384
flat angles P-C4'-P energy: -50.436
tors. eta vs tors. theta energy: -87.824
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -837.944992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.944992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.819353 (E_RNA)
where:
Base-Base interactions energy: -553.173
where: short stacking energy: -244.882
Base-Backbone interact. energy: -0.504
local terms energy: -285.141870
where:
bonds (distance) C4'-P energy: -60.568
bonds (distance) P-C4' energy: -56.013
flat angles C4'-P-C4' energy: -67.220
flat angles P-C4'-P energy: -37.564
tors. eta vs tors. theta energy: -63.777
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -839.419572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.419572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.133720 (E_RNA)
where:
Base-Base interactions energy: -562.836
where: short stacking energy: -233.636
Base-Backbone interact. energy: -1.286
local terms energy: -276.011664
where:
bonds (distance) C4'-P energy: -53.319
bonds (distance) P-C4' energy: -64.774
flat angles C4'-P-C4' energy: -66.243
flat angles P-C4'-P energy: -44.796
tors. eta vs tors. theta energy: -46.880
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -767.311384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.311384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.511931 (E_RNA)
where:
Base-Base interactions energy: -509.297
where: short stacking energy: -204.823
Base-Backbone interact. energy: -0.885
local terms energy: -257.330117
where:
bonds (distance) C4'-P energy: -57.871
bonds (distance) P-C4' energy: -61.949
flat angles C4'-P-C4' energy: -60.311
flat angles P-C4'-P energy: -27.265
tors. eta vs tors. theta energy: -49.934
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -756.297133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.297133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.340589 (E_RNA)
where:
Base-Base interactions energy: -494.697
where: short stacking energy: -217.462
Base-Backbone interact. energy: -2.399
local terms energy: -260.244608
where:
bonds (distance) C4'-P energy: -60.062
bonds (distance) P-C4' energy: -51.065
flat angles C4'-P-C4' energy: -65.635
flat angles P-C4'-P energy: -37.089
tors. eta vs tors. theta energy: -46.394
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -1227.037761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.037761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.431215 (E_RNA)
where:
Base-Base interactions energy: -868.467
where: short stacking energy: -354.603
Base-Backbone interact. energy: -1.146
local terms energy: -357.817825
where:
bonds (distance) C4'-P energy: -66.214
bonds (distance) P-C4' energy: -70.388
flat angles C4'-P-C4' energy: -78.736
flat angles P-C4'-P energy: -48.131
tors. eta vs tors. theta energy: -94.349
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: 9
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -1224.183001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.183001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.388772 (E_RNA)
where:
Base-Base interactions energy: -859.773
where: short stacking energy: -364.421
Base-Backbone interact. energy: -2.931
local terms energy: -361.684709
where:
bonds (distance) C4'-P energy: -64.766
bonds (distance) P-C4' energy: -56.142
flat angles C4'-P-C4' energy: -84.226
flat angles P-C4'-P energy: -53.760
tors. eta vs tors. theta energy: -102.791
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: 10
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -1153.158795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.158795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.821180 (E_RNA)
where:
Base-Base interactions energy: -789.294
where: short stacking energy: -348.350
Base-Backbone interact. energy: -1.094
local terms energy: -363.432610
where:
bonds (distance) C4'-P energy: -58.875
bonds (distance) P-C4' energy: -73.086
flat angles C4'-P-C4' energy: -81.734
flat angles P-C4'-P energy: -52.762
tors. eta vs tors. theta energy: -96.976
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: 4, replica: 3
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -1132.028080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.028080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.422335 (E_RNA)
where:
Base-Base interactions energy: -780.831
where: short stacking energy: -360.484
Base-Backbone interact. energy: -0.798
local terms energy: -350.793352
where:
bonds (distance) C4'-P energy: -60.587
bonds (distance) P-C4' energy: -51.025
flat angles C4'-P-C4' energy: -80.422
flat angles P-C4'-P energy: -44.271
tors. eta vs tors. theta energy: -114.488
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -999.327902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.327902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.766783 (E_RNA)
where:
Base-Base interactions energy: -673.106
where: short stacking energy: -295.500
Base-Backbone interact. energy: -3.885
local terms energy: -322.775786
where:
bonds (distance) C4'-P energy: -64.446
bonds (distance) P-C4' energy: -72.050
flat angles C4'-P-C4' energy: -60.942
flat angles P-C4'-P energy: -52.071
tors. eta vs tors. theta energy: -73.268
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -948.301592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.301592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.986397 (E_RNA)
where:
Base-Base interactions energy: -650.060
where: short stacking energy: -284.943
Base-Backbone interact. energy: -1.061
local terms energy: -297.864723
where:
bonds (distance) C4'-P energy: -50.180
bonds (distance) P-C4' energy: -60.980
flat angles C4'-P-C4' energy: -63.016
flat angles P-C4'-P energy: -43.903
tors. eta vs tors. theta energy: -79.786
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -893.882636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.882636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.355023 (E_RNA)
where:
Base-Base interactions energy: -605.370
where: short stacking energy: -264.123
Base-Backbone interact. energy: -1.277
local terms energy: -287.707632
where:
bonds (distance) C4'-P energy: -63.780
bonds (distance) P-C4' energy: -58.654
flat angles C4'-P-C4' energy: -55.582
flat angles P-C4'-P energy: -38.840
tors. eta vs tors. theta energy: -70.851
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -817.171466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.171466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.674877 (E_RNA)
where:
Base-Base interactions energy: -552.439
where: short stacking energy: -232.188
Base-Backbone interact. energy: -0.564
local terms energy: -264.671305
where:
bonds (distance) C4'-P energy: -59.132
bonds (distance) P-C4' energy: -60.135
flat angles C4'-P-C4' energy: -48.506
flat angles P-C4'-P energy: -38.950
tors. eta vs tors. theta energy: -57.949
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: 9, replica: 5
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -784.865350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.865350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.447203 (E_RNA)
where:
Base-Base interactions energy: -517.018
where: short stacking energy: -214.602
Base-Backbone interact. energy: -0.713
local terms energy: -269.716628
where:
bonds (distance) C4'-P energy: -61.015
bonds (distance) P-C4' energy: -52.637
flat angles C4'-P-C4' energy: -58.783
flat angles P-C4'-P energy: -45.523
tors. eta vs tors. theta energy: -51.758
Dist. restrs. and SS energy: 2.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -745.103717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.103717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.626456 (E_RNA)
where:
Base-Base interactions energy: -492.122
where: short stacking energy: -202.145
Base-Backbone interact. energy: -0.087
local terms energy: -253.417801
where:
bonds (distance) C4'-P energy: -51.334
bonds (distance) P-C4' energy: -58.495
flat angles C4'-P-C4' energy: -55.316
flat angles P-C4'-P energy: -38.323
tors. eta vs tors. theta energy: -49.950
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -1223.868877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.868877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.206267 (E_RNA)
where:
Base-Base interactions energy: -850.564
where: short stacking energy: -355.280
Base-Backbone interact. energy: -1.659
local terms energy: -371.983029
where:
bonds (distance) C4'-P energy: -67.524
bonds (distance) P-C4' energy: -73.547
flat angles C4'-P-C4' energy: -80.720
flat angles P-C4'-P energy: -50.579
tors. eta vs tors. theta energy: -99.613
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -1198.095780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.095780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.573811 (E_RNA)
where:
Base-Base interactions energy: -838.382
where: short stacking energy: -353.261
Base-Backbone interact. energy: -0.903
local terms energy: -360.288734
where:
bonds (distance) C4'-P energy: -67.754
bonds (distance) P-C4' energy: -55.803
flat angles C4'-P-C4' energy: -83.678
flat angles P-C4'-P energy: -51.171
tors. eta vs tors. theta energy: -101.884
Dist. restrs. and SS energy: 1.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -1151.550413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.550413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.338481 (E_RNA)
where:
Base-Base interactions energy: -792.633
where: short stacking energy: -364.042
Base-Backbone interact. energy: 0.057
local terms energy: -359.762341
where:
bonds (distance) C4'-P energy: -62.941
bonds (distance) P-C4' energy: -69.138
flat angles C4'-P-C4' energy: -78.019
flat angles P-C4'-P energy: -45.389
tors. eta vs tors. theta energy: -104.274
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: 4, replica: 10
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -1081.086183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.086183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.672641 (E_RNA)
where:
Base-Base interactions energy: -739.660
where: short stacking energy: -308.744
Base-Backbone interact. energy: -0.680
local terms energy: -341.332221
where:
bonds (distance) C4'-P energy: -65.813
bonds (distance) P-C4' energy: -67.206
flat angles C4'-P-C4' energy: -71.063
flat angles P-C4'-P energy: -51.165
tors. eta vs tors. theta energy: -86.086
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: 5, replica: 7
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -982.098466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.098466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.590708 (E_RNA)
where:
Base-Base interactions energy: -668.812
where: short stacking energy: -291.040
Base-Backbone interact. energy: 1.185
local terms energy: -314.963176
where:
bonds (distance) C4'-P energy: -57.463
bonds (distance) P-C4' energy: -77.269
flat angles C4'-P-C4' energy: -62.952
flat angles P-C4'-P energy: -41.796
tors. eta vs tors. theta energy: -75.483
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: 6, replica: 2
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -958.031674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.031674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.536787 (E_RNA)
where:
Base-Base interactions energy: -639.310
where: short stacking energy: -283.541
Base-Backbone interact. energy: -0.752
local terms energy: -318.474278
where:
bonds (distance) C4'-P energy: -56.520
bonds (distance) P-C4' energy: -58.003
flat angles C4'-P-C4' energy: -73.344
flat angles P-C4'-P energy: -47.347
tors. eta vs tors. theta energy: -83.260
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -865.109168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.109168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.530352 (E_RNA)
where:
Base-Base interactions energy: -593.728
where: short stacking energy: -255.760
Base-Backbone interact. energy: 1.110
local terms energy: -272.912893
where:
bonds (distance) C4'-P energy: -57.426
bonds (distance) P-C4' energy: -52.390
flat angles C4'-P-C4' energy: -64.475
flat angles P-C4'-P energy: -36.496
tors. eta vs tors. theta energy: -62.126
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -835.021319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.021319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.470716 (E_RNA)
where:
Base-Base interactions energy: -557.198
where: short stacking energy: -230.850
Base-Backbone interact. energy: 2.247
local terms energy: -280.519003
where:
bonds (distance) C4'-P energy: -57.621
bonds (distance) P-C4' energy: -61.387
flat angles C4'-P-C4' energy: -67.022
flat angles P-C4'-P energy: -37.524
tors. eta vs tors. theta energy: -56.966
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: 9, replica: 1
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -812.608846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.608846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.381400 (E_RNA)
where:
Base-Base interactions energy: -575.932
where: short stacking energy: -252.826
Base-Backbone interact. energy: -0.427
local terms energy: -237.021699
where:
bonds (distance) C4'-P energy: -35.559
bonds (distance) P-C4' energy: -49.411
flat angles C4'-P-C4' energy: -55.918
flat angles P-C4'-P energy: -33.282
tors. eta vs tors. theta energy: -62.852
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -732.711832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.711832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.449969 (E_RNA)
where:
Base-Base interactions energy: -472.007
where: short stacking energy: -215.064
Base-Backbone interact. energy: 0.327
local terms energy: -262.769966
where:
bonds (distance) C4'-P energy: -60.509
bonds (distance) P-C4' energy: -72.763
flat angles C4'-P-C4' energy: -52.733
flat angles P-C4'-P energy: -31.890
tors. eta vs tors. theta energy: -44.874
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -1220.924033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.924033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.305767 (E_RNA)
where:
Base-Base interactions energy: -859.936
where: short stacking energy: -363.560
Base-Backbone interact. energy: -2.817
local terms energy: -358.553284
where:
bonds (distance) C4'-P energy: -61.718
bonds (distance) P-C4' energy: -71.897
flat angles C4'-P-C4' energy: -74.551
flat angles P-C4'-P energy: -43.232
tors. eta vs tors. theta energy: -107.155
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -1187.063580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.063580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.159757 (E_RNA)
where:
Base-Base interactions energy: -821.493
where: short stacking energy: -347.916
Base-Backbone interact. energy: -0.596
local terms energy: -365.070303
where:
bonds (distance) C4'-P energy: -68.423
bonds (distance) P-C4' energy: -68.154
flat angles C4'-P-C4' energy: -82.932
flat angles P-C4'-P energy: -45.525
tors. eta vs tors. theta energy: -100.036
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -1143.519353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.519353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.980589 (E_RNA)
where:
Base-Base interactions energy: -776.708
where: short stacking energy: -343.068
Base-Backbone interact. energy: -0.624
local terms energy: -366.648806
where:
bonds (distance) C4'-P energy: -68.783
bonds (distance) P-C4' energy: -66.882
flat angles C4'-P-C4' energy: -71.218
flat angles P-C4'-P energy: -57.007
tors. eta vs tors. theta energy: -102.758
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -1109.609963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.609963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.312282 (E_RNA)
where:
Base-Base interactions energy: -763.690
where: short stacking energy: -309.017
Base-Backbone interact. energy: -1.244
local terms energy: -345.378373
where:
bonds (distance) C4'-P energy: -68.121
bonds (distance) P-C4' energy: -67.712
flat angles C4'-P-C4' energy: -72.861
flat angles P-C4'-P energy: -49.395
tors. eta vs tors. theta energy: -87.290
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: 5, replica: 7
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -1010.552950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.552950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.158312 (E_RNA)
where:
Base-Base interactions energy: -690.955
where: short stacking energy: -293.760
Base-Backbone interact. energy: -3.727
local terms energy: -316.476496
where:
bonds (distance) C4'-P energy: -63.504
bonds (distance) P-C4' energy: -58.746
flat angles C4'-P-C4' energy: -68.193
flat angles P-C4'-P energy: -42.306
tors. eta vs tors. theta energy: -83.727
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -1030.295628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.295628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.421956 (E_RNA)
where:
Base-Base interactions energy: -696.480
where: short stacking energy: -312.907
Base-Backbone interact. energy: -0.713
local terms energy: -334.229210
where:
bonds (distance) C4'-P energy: -45.882
bonds (distance) P-C4' energy: -76.636
flat angles C4'-P-C4' energy: -74.311
flat angles P-C4'-P energy: -42.713
tors. eta vs tors. theta energy: -94.687
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: 8
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -849.361328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.361328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.543410 (E_RNA)
where:
Base-Base interactions energy: -547.902
where: short stacking energy: -251.130
Base-Backbone interact. energy: 5.080
local terms energy: -307.721526
where:
bonds (distance) C4'-P energy: -58.004
bonds (distance) P-C4' energy: -71.336
flat angles C4'-P-C4' energy: -65.130
flat angles P-C4'-P energy: -38.445
tors. eta vs tors. theta energy: -74.807
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: 8, replica: 6
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -827.864005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.864005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.452583 (E_RNA)
where:
Base-Base interactions energy: -560.000
where: short stacking energy: -222.965
Base-Backbone interact. energy: -0.550
local terms energy: -267.902698
where:
bonds (distance) C4'-P energy: -50.791
bonds (distance) P-C4' energy: -74.775
flat angles C4'-P-C4' energy: -50.664
flat angles P-C4'-P energy: -36.466
tors. eta vs tors. theta energy: -55.207
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -829.334822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.334822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.093989 (E_RNA)
where:
Base-Base interactions energy: -570.484
where: short stacking energy: -225.705
Base-Backbone interact. energy: 2.312
local terms energy: -261.922466
where:
bonds (distance) C4'-P energy: -44.617
bonds (distance) P-C4' energy: -67.987
flat angles C4'-P-C4' energy: -61.011
flat angles P-C4'-P energy: -24.416
tors. eta vs tors. theta energy: -63.891
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: 10, replica: 5
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -764.764034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.764034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.921209 (E_RNA)
where:
Base-Base interactions energy: -534.039
where: short stacking energy: -224.207
Base-Backbone interact. energy: 2.546
local terms energy: -234.427883
where:
bonds (distance) C4'-P energy: -55.139
bonds (distance) P-C4' energy: -39.290
flat angles C4'-P-C4' energy: -50.996
flat angles P-C4'-P energy: -46.611
tors. eta vs tors. theta energy: -42.392
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -1227.276258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.276258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.561453 (E_RNA)
where:
Base-Base interactions energy: -857.871
where: short stacking energy: -343.751
Base-Backbone interact. energy: -0.385
local terms energy: -369.305101
where:
bonds (distance) C4'-P energy: -61.291
bonds (distance) P-C4' energy: -74.910
flat angles C4'-P-C4' energy: -81.247
flat angles P-C4'-P energy: -48.640
tors. eta vs tors. theta energy: -103.217
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: 2, replica: 9
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -1187.497262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.497262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.175353 (E_RNA)
where:
Base-Base interactions energy: -829.461
where: short stacking energy: -346.448
Base-Backbone interact. energy: 0.687
local terms energy: -359.401948
where:
bonds (distance) C4'-P energy: -67.998
bonds (distance) P-C4' energy: -61.372
flat angles C4'-P-C4' energy: -79.848
flat angles P-C4'-P energy: -55.286
tors. eta vs tors. theta energy: -94.898
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: 3
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -1165.608025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.608025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.487027 (E_RNA)
where:
Base-Base interactions energy: -782.609
where: short stacking energy: -370.111
Base-Backbone interact. energy: -1.087
local terms energy: -382.791542
where:
bonds (distance) C4'-P energy: -66.223
bonds (distance) P-C4' energy: -67.780
flat angles C4'-P-C4' energy: -79.522
flat angles P-C4'-P energy: -58.218
tors. eta vs tors. theta energy: -111.048
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: 10
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -1099.860912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.860912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.986127 (E_RNA)
where:
Base-Base interactions energy: -758.146
where: short stacking energy: -338.626
Base-Backbone interact. energy: -1.573
local terms energy: -341.267495
where:
bonds (distance) C4'-P energy: -67.905
bonds (distance) P-C4' energy: -72.879
flat angles C4'-P-C4' energy: -65.524
flat angles P-C4'-P energy: -47.824
tors. eta vs tors. theta energy: -87.135
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: 5, replica: 2
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -1029.413353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.413353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.051102 (E_RNA)
where:
Base-Base interactions energy: -710.214
where: short stacking energy: -315.260
Base-Backbone interact. energy: -2.933
local terms energy: -316.903271
where:
bonds (distance) C4'-P energy: -53.348
bonds (distance) P-C4' energy: -62.528
flat angles C4'-P-C4' energy: -69.628
flat angles P-C4'-P energy: -42.475
tors. eta vs tors. theta energy: -88.924
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -956.667406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.667406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.763709 (E_RNA)
where:
Base-Base interactions energy: -659.938
where: short stacking energy: -299.164
Base-Backbone interact. energy: 0.408
local terms energy: -298.233988
where:
bonds (distance) C4'-P energy: -53.212
bonds (distance) P-C4' energy: -55.206
flat angles C4'-P-C4' energy: -75.662
flat angles P-C4'-P energy: -34.737
tors. eta vs tors. theta energy: -79.418
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: 7, replica: 6
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -894.979533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.979533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.497352 (E_RNA)
where:
Base-Base interactions energy: -578.025
where: short stacking energy: -242.482
Base-Backbone interact. energy: -1.207
local terms energy: -316.265518
where:
bonds (distance) C4'-P energy: -68.486
bonds (distance) P-C4' energy: -68.800
flat angles C4'-P-C4' energy: -74.239
flat angles P-C4'-P energy: -44.408
tors. eta vs tors. theta energy: -60.334
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: 8, replica: 8
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -826.210343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.210343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.177593 (E_RNA)
where:
Base-Base interactions energy: -532.398
where: short stacking energy: -241.492
Base-Backbone interact. energy: 0.143
local terms energy: -294.922962
where:
bonds (distance) C4'-P energy: -54.281
bonds (distance) P-C4' energy: -72.492
flat angles C4'-P-C4' energy: -57.356
flat angles P-C4'-P energy: -43.229
tors. eta vs tors. theta energy: -67.564
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: 9, replica: 1
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -809.740454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.740454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.303143 (E_RNA)
where:
Base-Base interactions energy: -544.653
where: short stacking energy: -228.764
Base-Backbone interact. energy: 0.830
local terms energy: -266.480732
where:
bonds (distance) C4'-P energy: -58.343
bonds (distance) P-C4' energy: -55.444
flat angles C4'-P-C4' energy: -60.626
flat angles P-C4'-P energy: -35.263
tors. eta vs tors. theta energy: -56.805
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -754.511522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.511522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.933332 (E_RNA)
where:
Base-Base interactions energy: -510.362
where: short stacking energy: -221.785
Base-Backbone interact. energy: 6.670
local terms energy: -252.240961
where:
bonds (distance) C4'-P energy: -49.106
bonds (distance) P-C4' energy: -58.932
flat angles C4'-P-C4' energy: -63.203
flat angles P-C4'-P energy: -36.018
tors. eta vs tors. theta energy: -44.982
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -1226.796031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.796031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.023026 (E_RNA)
where:
Base-Base interactions energy: -861.860
where: short stacking energy: -357.230
Base-Backbone interact. energy: 0.763
local terms energy: -365.926203
where:
bonds (distance) C4'-P energy: -65.142
bonds (distance) P-C4' energy: -65.995
flat angles C4'-P-C4' energy: -77.087
flat angles P-C4'-P energy: -52.028
tors. eta vs tors. theta energy: -105.674
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -1158.812657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.812657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.406865 (E_RNA)
where:
Base-Base interactions energy: -802.946
where: short stacking energy: -363.172
Base-Backbone interact. energy: -0.164
local terms energy: -356.296905
where:
bonds (distance) C4'-P energy: -55.470
bonds (distance) P-C4' energy: -56.094
flat angles C4'-P-C4' energy: -81.396
flat angles P-C4'-P energy: -55.364
tors. eta vs tors. theta energy: -107.973
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: 9
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -1164.777123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.777123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.532231 (E_RNA)
where:
Base-Base interactions energy: -811.745
where: short stacking energy: -356.596
Base-Backbone interact. energy: -0.418
local terms energy: -353.369471
where:
bonds (distance) C4'-P energy: -62.363
bonds (distance) P-C4' energy: -60.220
flat angles C4'-P-C4' energy: -79.920
flat angles P-C4'-P energy: -50.463
tors. eta vs tors. theta energy: -100.404
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: 4, replica: 2
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -1082.242301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.242301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.791119 (E_RNA)
where:
Base-Base interactions energy: -738.114
where: short stacking energy: -331.825
Base-Backbone interact. energy: -0.636
local terms energy: -344.040968
where:
bonds (distance) C4'-P energy: -69.566
bonds (distance) P-C4' energy: -62.350
flat angles C4'-P-C4' energy: -69.380
flat angles P-C4'-P energy: -54.959
tors. eta vs tors. theta energy: -87.785
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -1050.780840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.780840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.941885 (E_RNA)
where:
Base-Base interactions energy: -721.374
where: short stacking energy: -309.751
Base-Backbone interact. energy: -0.576
local terms energy: -329.992519
where:
bonds (distance) C4'-P energy: -72.843
bonds (distance) P-C4' energy: -66.707
flat angles C4'-P-C4' energy: -61.698
flat angles P-C4'-P energy: -47.284
tors. eta vs tors. theta energy: -81.461
Dist. restrs. and SS energy: 1.161 (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: 7
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -942.544922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.544922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.356124 (E_RNA)
where:
Base-Base interactions energy: -637.091
where: short stacking energy: -276.988
Base-Backbone interact. energy: 3.209
local terms energy: -309.473544
where:
bonds (distance) C4'-P energy: -58.651
bonds (distance) P-C4' energy: -67.177
flat angles C4'-P-C4' energy: -67.973
flat angles P-C4'-P energy: -42.798
tors. eta vs tors. theta energy: -72.875
Dist. restrs. and SS energy: 0.811 (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: 211
Temperature: 1.200000
Total energy: -887.559560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.559560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.829384 (E_RNA)
where:
Base-Base interactions energy: -602.865
where: short stacking energy: -252.801
Base-Backbone interact. energy: 0.349
local terms energy: -286.313090
where:
bonds (distance) C4'-P energy: -49.752
bonds (distance) P-C4' energy: -59.321
flat angles C4'-P-C4' energy: -64.534
flat angles P-C4'-P energy: -48.257
tors. eta vs tors. theta energy: -64.450
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: 8, replica: 8
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -814.355045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.355045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.525529 (E_RNA)
where:
Base-Base interactions energy: -529.088
where: short stacking energy: -218.805
Base-Backbone interact. energy: -1.684
local terms energy: -284.753303
where:
bonds (distance) C4'-P energy: -56.404
bonds (distance) P-C4' energy: -69.378
flat angles C4'-P-C4' energy: -64.259
flat angles P-C4'-P energy: -43.223
tors. eta vs tors. theta energy: -51.490
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -759.583994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.583994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.165736 (E_RNA)
where:
Base-Base interactions energy: -492.195
where: short stacking energy: -213.682
Base-Backbone interact. energy: -0.840
local terms energy: -267.130418
where:
bonds (distance) C4'-P energy: -60.960
bonds (distance) P-C4' energy: -63.435
flat angles C4'-P-C4' energy: -56.227
flat angles P-C4'-P energy: -42.808
tors. eta vs tors. theta energy: -43.702
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: 10, replica: 5
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -730.571959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.571959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.159633 (E_RNA)
where:
Base-Base interactions energy: -496.537
where: short stacking energy: -201.879
Base-Backbone interact. energy: -0.943
local terms energy: -233.679303
where:
bonds (distance) C4'-P energy: -53.385
bonds (distance) P-C4' energy: -49.951
flat angles C4'-P-C4' energy: -62.683
flat angles P-C4'-P energy: -26.759
tors. eta vs tors. theta energy: -40.901
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -1247.282777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.282777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.999046 (E_RNA)
where:
Base-Base interactions energy: -872.045
where: short stacking energy: -358.472
Base-Backbone interact. energy: -1.105
local terms energy: -374.849481
where:
bonds (distance) C4'-P energy: -71.409
bonds (distance) P-C4' energy: -76.823
flat angles C4'-P-C4' energy: -71.448
flat angles P-C4'-P energy: -51.128
tors. eta vs tors. theta energy: -104.042
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: 2, replica: 3
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -1170.820520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.820520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.193201 (E_RNA)
where:
Base-Base interactions energy: -793.856
where: short stacking energy: -365.364
Base-Backbone interact. energy: 0.020
local terms energy: -377.357052
where:
bonds (distance) C4'-P energy: -62.185
bonds (distance) P-C4' energy: -68.896
flat angles C4'-P-C4' energy: -81.312
flat angles P-C4'-P energy: -50.441
tors. eta vs tors. theta energy: -114.522
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -1199.111840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.111840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.658251 (E_RNA)
where:
Base-Base interactions energy: -851.040
where: short stacking energy: -352.890
Base-Backbone interact. energy: -1.420
local terms energy: -347.198852
where:
bonds (distance) C4'-P energy: -66.396
bonds (distance) P-C4' energy: -57.689
flat angles C4'-P-C4' energy: -68.514
flat angles P-C4'-P energy: -47.567
tors. eta vs tors. theta energy: -107.033
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: 2
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -1081.219431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.219431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.594049 (E_RNA)
where:
Base-Base interactions energy: -737.530
where: short stacking energy: -318.166
Base-Backbone interact. energy: -2.758
local terms energy: -341.305526
where:
bonds (distance) C4'-P energy: -61.742
bonds (distance) P-C4' energy: -74.216
flat angles C4'-P-C4' energy: -69.226
flat angles P-C4'-P energy: -42.471
tors. eta vs tors. theta energy: -93.650
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -1079.727702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.727702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.131136 (E_RNA)
where:
Base-Base interactions energy: -748.609
where: short stacking energy: -325.283
Base-Backbone interact. energy: -0.224
local terms energy: -331.297966
where:
bonds (distance) C4'-P energy: -70.647
bonds (distance) P-C4' energy: -63.315
flat angles C4'-P-C4' energy: -68.187
flat angles P-C4'-P energy: -45.963
tors. eta vs tors. theta energy: -83.186
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: 7
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -961.698460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.698460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.002965 (E_RNA)
where:
Base-Base interactions energy: -647.433
where: short stacking energy: -271.575
Base-Backbone interact. energy: -1.394
local terms energy: -314.175953
where:
bonds (distance) C4'-P energy: -49.913
bonds (distance) P-C4' energy: -64.726
flat angles C4'-P-C4' energy: -75.390
flat angles P-C4'-P energy: -46.734
tors. eta vs tors. theta energy: -77.413
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: 212
Temperature: 1.200000
Total energy: -861.314310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.314310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.998713 (E_RNA)
where:
Base-Base interactions energy: -560.672
where: short stacking energy: -236.376
Base-Backbone interact. energy: -1.991
local terms energy: -299.335438
where:
bonds (distance) C4'-P energy: -56.344
bonds (distance) P-C4' energy: -72.577
flat angles C4'-P-C4' energy: -69.472
flat angles P-C4'-P energy: -45.483
tors. eta vs tors. theta energy: -55.459
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -795.637431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.637431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.622708 (E_RNA)
where:
Base-Base interactions energy: -526.084
where: short stacking energy: -217.465
Base-Backbone interact. energy: -1.319
local terms energy: -269.219776
where:
bonds (distance) C4'-P energy: -63.148
bonds (distance) P-C4' energy: -58.944
flat angles C4'-P-C4' energy: -59.765
flat angles P-C4'-P energy: -38.507
tors. eta vs tors. theta energy: -48.856
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: 9, replica: 1
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -743.059254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.059254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.487934 (E_RNA)
where:
Base-Base interactions energy: -497.236
where: short stacking energy: -200.498
Base-Backbone interact. energy: 1.325
local terms energy: -247.577344
where:
bonds (distance) C4'-P energy: -59.657
bonds (distance) P-C4' energy: -52.364
flat angles C4'-P-C4' energy: -68.234
flat angles P-C4'-P energy: -23.555
tors. eta vs tors. theta energy: -43.768
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -730.429995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.429995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.199781 (E_RNA)
where:
Base-Base interactions energy: -486.679
where: short stacking energy: -200.931
Base-Backbone interact. energy: -0.431
local terms energy: -244.089570
where:
bonds (distance) C4'-P energy: -55.135
bonds (distance) P-C4' energy: -48.117
flat angles C4'-P-C4' energy: -64.483
flat angles P-C4'-P energy: -40.140
tors. eta vs tors. theta energy: -36.215
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: 1, replica: 4
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -1223.550316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.550316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.135719 (E_RNA)
where:
Base-Base interactions energy: -848.830
where: short stacking energy: -368.925
Base-Backbone interact. energy: -0.736
local terms energy: -374.569998
where:
bonds (distance) C4'-P energy: -63.087
bonds (distance) P-C4' energy: -76.164
flat angles C4'-P-C4' energy: -80.603
flat angles P-C4'-P energy: -48.802
tors. eta vs tors. theta energy: -105.914
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: 9
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -1231.797621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.797621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.445626 (E_RNA)
where:
Base-Base interactions energy: -851.584
where: short stacking energy: -373.186
Base-Backbone interact. energy: -2.716
local terms energy: -378.145709
where:
bonds (distance) C4'-P energy: -69.357
bonds (distance) P-C4' energy: -71.028
flat angles C4'-P-C4' energy: -80.826
flat angles P-C4'-P energy: -59.673
tors. eta vs tors. theta energy: -97.261
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: 3
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -1134.576500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.576500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.603625 (E_RNA)
where:
Base-Base interactions energy: -769.495
where: short stacking energy: -358.275
Base-Backbone interact. energy: 0.476
local terms energy: -366.584846
where:
bonds (distance) C4'-P energy: -65.216
bonds (distance) P-C4' energy: -71.517
flat angles C4'-P-C4' energy: -74.135
flat angles P-C4'-P energy: -55.924
tors. eta vs tors. theta energy: -99.793
Dist. restrs. and SS energy: 1.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -1099.446098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.446098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.745654 (E_RNA)
where:
Base-Base interactions energy: -736.747
where: short stacking energy: -340.050
Base-Backbone interact. energy: -1.164
local terms energy: -361.834275
where:
bonds (distance) C4'-P energy: -67.140
bonds (distance) P-C4' energy: -71.806
flat angles C4'-P-C4' energy: -71.741
flat angles P-C4'-P energy: -55.522
tors. eta vs tors. theta energy: -95.624
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: 5, replica: 10
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -1028.836324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.836324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.492263 (E_RNA)
where:
Base-Base interactions energy: -720.069
where: short stacking energy: -301.529
Base-Backbone interact. energy: -0.893
local terms energy: -308.530061
where:
bonds (distance) C4'-P energy: -49.875
bonds (distance) P-C4' energy: -59.910
flat angles C4'-P-C4' energy: -65.759
flat angles P-C4'-P energy: -50.641
tors. eta vs tors. theta energy: -82.345
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -977.978826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.978826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.402158 (E_RNA)
where:
Base-Base interactions energy: -663.572
where: short stacking energy: -284.513
Base-Backbone interact. energy: -1.367
local terms energy: -313.463339
where:
bonds (distance) C4'-P energy: -65.692
bonds (distance) P-C4' energy: -59.579
flat angles C4'-P-C4' energy: -69.363
flat angles P-C4'-P energy: -46.130
tors. eta vs tors. theta energy: -72.700
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -799.367567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.367567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.685648 (E_RNA)
where:
Base-Base interactions energy: -549.071
where: short stacking energy: -227.168
Base-Backbone interact. energy: -1.016
local terms energy: -249.599352
where:
bonds (distance) C4'-P energy: -47.797
bonds (distance) P-C4' energy: -54.614
flat angles C4'-P-C4' energy: -64.676
flat angles P-C4'-P energy: -35.870
tors. eta vs tors. theta energy: -46.643
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: 8, replica: 8
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -788.319904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.319904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.304312 (E_RNA)
where:
Base-Base interactions energy: -531.097
where: short stacking energy: -220.247
Base-Backbone interact. energy: -1.793
local terms energy: -256.414472
where:
bonds (distance) C4'-P energy: -51.069
bonds (distance) P-C4' energy: -56.124
flat angles C4'-P-C4' energy: -65.009
flat angles P-C4'-P energy: -33.696
tors. eta vs tors. theta energy: -50.518
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: 9, replica: 1
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -778.497077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.497077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.205056 (E_RNA)
where:
Base-Base interactions energy: -515.752
where: short stacking energy: -220.291
Base-Backbone interact. energy: -0.595
local terms energy: -263.858182
where:
bonds (distance) C4'-P energy: -50.779
bonds (distance) P-C4' energy: -61.168
flat angles C4'-P-C4' energy: -57.086
flat angles P-C4'-P energy: -42.947
tors. eta vs tors. theta energy: -51.879
Dist. restrs. and SS energy: 1.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -738.884987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.884987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.058124 (E_RNA)
where:
Base-Base interactions energy: -487.628
where: short stacking energy: -205.961
Base-Backbone interact. energy: -1.678
local terms energy: -250.752593
where:
bonds (distance) C4'-P energy: -59.373
bonds (distance) P-C4' energy: -63.583
flat angles C4'-P-C4' energy: -63.629
flat angles P-C4'-P energy: -19.101
tors. eta vs tors. theta energy: -45.067
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: 1, replica: 4
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -1215.824688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.824688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.756545 (E_RNA)
where:
Base-Base interactions energy: -835.027
where: short stacking energy: -354.327
Base-Backbone interact. energy: -2.037
local terms energy: -379.692881
where:
bonds (distance) C4'-P energy: -66.153
bonds (distance) P-C4' energy: -69.070
flat angles C4'-P-C4' energy: -82.253
flat angles P-C4'-P energy: -55.078
tors. eta vs tors. theta energy: -107.140
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -1209.515356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.515356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.864415 (E_RNA)
where:
Base-Base interactions energy: -835.114
where: short stacking energy: -355.062
Base-Backbone interact. energy: 0.739
local terms energy: -375.489137
where:
bonds (distance) C4'-P energy: -61.781
bonds (distance) P-C4' energy: -76.461
flat angles C4'-P-C4' energy: -74.060
flat angles P-C4'-P energy: -56.455
tors. eta vs tors. theta energy: -106.732
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -1133.849672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.849672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.507632 (E_RNA)
where:
Base-Base interactions energy: -761.326
where: short stacking energy: -356.880
Base-Backbone interact. energy: -1.438
local terms energy: -371.743335
where:
bonds (distance) C4'-P energy: -62.798
bonds (distance) P-C4' energy: -71.204
flat angles C4'-P-C4' energy: -77.323
flat angles P-C4'-P energy: -56.126
tors. eta vs tors. theta energy: -104.292
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -1084.554596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.554596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.742027 (E_RNA)
where:
Base-Base interactions energy: -744.026
where: short stacking energy: -331.169
Base-Backbone interact. energy: 1.088
local terms energy: -344.803414
where:
bonds (distance) C4'-P energy: -65.315
bonds (distance) P-C4' energy: -66.700
flat angles C4'-P-C4' energy: -71.181
flat angles P-C4'-P energy: -46.401
tors. eta vs tors. theta energy: -95.206
Dist. restrs. and SS energy: 3.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -1085.531753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.531753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.161429 (E_RNA)
where:
Base-Base interactions energy: -752.102
where: short stacking energy: -310.970
Base-Backbone interact. energy: -2.506
local terms energy: -331.553217
where:
bonds (distance) C4'-P energy: -62.602
bonds (distance) P-C4' energy: -67.234
flat angles C4'-P-C4' energy: -68.108
flat angles P-C4'-P energy: -48.091
tors. eta vs tors. theta energy: -85.519
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: 6, replica: 7
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -981.306321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.306321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.400187 (E_RNA)
where:
Base-Base interactions energy: -651.305
where: short stacking energy: -274.950
Base-Backbone interact. energy: -0.194
local terms energy: -329.900911
where:
bonds (distance) C4'-P energy: -55.868
bonds (distance) P-C4' energy: -64.534
flat angles C4'-P-C4' energy: -75.598
flat angles P-C4'-P energy: -54.552
tors. eta vs tors. theta energy: -79.348
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -839.647347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.647347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.572370 (E_RNA)
where:
Base-Base interactions energy: -562.682
where: short stacking energy: -241.535
Base-Backbone interact. energy: -1.171
local terms energy: -276.718731
where:
bonds (distance) C4'-P energy: -61.061
bonds (distance) P-C4' energy: -55.871
flat angles C4'-P-C4' energy: -67.904
flat angles P-C4'-P energy: -28.233
tors. eta vs tors. theta energy: -63.649
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: 8, replica: 6
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -801.668019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.668019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.484901 (E_RNA)
where:
Base-Base interactions energy: -527.340
where: short stacking energy: -233.917
Base-Backbone interact. energy: -0.715
local terms energy: -274.429433
where:
bonds (distance) C4'-P energy: -52.486
bonds (distance) P-C4' energy: -59.590
flat angles C4'-P-C4' energy: -60.034
flat angles P-C4'-P energy: -38.574
tors. eta vs tors. theta energy: -63.745
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: 9, replica: 5
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -750.698875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.698875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.215236 (E_RNA)
where:
Base-Base interactions energy: -485.093
where: short stacking energy: -205.654
Base-Backbone interact. energy: 1.700
local terms energy: -267.822566
where:
bonds (distance) C4'-P energy: -58.239
bonds (distance) P-C4' energy: -58.269
flat angles C4'-P-C4' energy: -61.142
flat angles P-C4'-P energy: -33.541
tors. eta vs tors. theta energy: -56.631
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: 10, replica: 1
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -763.145345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.145345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.494478 (E_RNA)
where:
Base-Base interactions energy: -533.067
where: short stacking energy: -226.812
Base-Backbone interact. energy: 2.131
local terms energy: -232.557781
where:
bonds (distance) C4'-P energy: -47.424
bonds (distance) P-C4' energy: -59.847
flat angles C4'-P-C4' energy: -64.573
flat angles P-C4'-P energy: -12.854
tors. eta vs tors. theta energy: -47.861
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -1235.691208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.691208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.106427 (E_RNA)
where:
Base-Base interactions energy: -858.344
where: short stacking energy: -366.313
Base-Backbone interact. energy: -1.559
local terms energy: -376.202668
where:
bonds (distance) C4'-P energy: -68.700
bonds (distance) P-C4' energy: -71.906
flat angles C4'-P-C4' energy: -79.941
flat angles P-C4'-P energy: -43.144
tors. eta vs tors. theta energy: -112.512
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: 2, replica: 9
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -1221.381744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.381744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.466398 (E_RNA)
where:
Base-Base interactions energy: -849.804
where: short stacking energy: -367.662
Base-Backbone interact. energy: -1.056
local terms energy: -370.606925
where:
bonds (distance) C4'-P energy: -66.929
bonds (distance) P-C4' energy: -64.052
flat angles C4'-P-C4' energy: -82.622
flat angles P-C4'-P energy: -50.171
tors. eta vs tors. theta energy: -106.833
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -1139.572852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.572852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.222489 (E_RNA)
where:
Base-Base interactions energy: -776.428
where: short stacking energy: -355.335
Base-Backbone interact. energy: 0.529
local terms energy: -364.323123
where:
bonds (distance) C4'-P energy: -73.335
bonds (distance) P-C4' energy: -65.897
flat angles C4'-P-C4' energy: -76.933
flat angles P-C4'-P energy: -36.839
tors. eta vs tors. theta energy: -111.320
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: 2
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -1092.407064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.407064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.353644 (E_RNA)
where:
Base-Base interactions energy: -729.920
where: short stacking energy: -341.575
Base-Backbone interact. energy: -0.486
local terms energy: -363.947790
where:
bonds (distance) C4'-P energy: -69.823
bonds (distance) P-C4' energy: -64.635
flat angles C4'-P-C4' energy: -77.522
flat angles P-C4'-P energy: -50.117
tors. eta vs tors. theta energy: -101.852
Dist. restrs. and SS energy: 1.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -1079.158726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.158726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.459672 (E_RNA)
where:
Base-Base interactions energy: -745.235
where: short stacking energy: -315.464
Base-Backbone interact. energy: -1.478
local terms energy: -333.746625
where:
bonds (distance) C4'-P energy: -72.117
bonds (distance) P-C4' energy: -56.886
flat angles C4'-P-C4' energy: -69.771
flat angles P-C4'-P energy: -48.117
tors. eta vs tors. theta energy: -86.856
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: 6, replica: 7
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -948.354054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.354054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.670216 (E_RNA)
where:
Base-Base interactions energy: -643.507
where: short stacking energy: -272.890
Base-Backbone interact. energy: -0.609
local terms energy: -306.554181
where:
bonds (distance) C4'-P energy: -62.953
bonds (distance) P-C4' energy: -68.116
flat angles C4'-P-C4' energy: -63.405
flat angles P-C4'-P energy: -46.221
tors. eta vs tors. theta energy: -65.859
Dist. restrs. and SS energy: 2.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -855.025203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.025203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.950367 (E_RNA)
where:
Base-Base interactions energy: -571.467
where: short stacking energy: -237.442
Base-Backbone interact. energy: -1.124
local terms energy: -283.359650
where:
bonds (distance) C4'-P energy: -44.868
bonds (distance) P-C4' energy: -69.647
flat angles C4'-P-C4' energy: -63.681
flat angles P-C4'-P energy: -38.271
tors. eta vs tors. theta energy: -66.893
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: 8, replica: 6
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -801.302558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.302558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.537071 (E_RNA)
where:
Base-Base interactions energy: -536.132
where: short stacking energy: -203.091
Base-Backbone interact. energy: -0.620
local terms energy: -265.784328
where:
bonds (distance) C4'-P energy: -46.174
bonds (distance) P-C4' energy: -66.477
flat angles C4'-P-C4' energy: -58.169
flat angles P-C4'-P energy: -50.131
tors. eta vs tors. theta energy: -44.833
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: 9, replica: 5
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -737.997903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.997903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.487610 (E_RNA)
where:
Base-Base interactions energy: -483.173
where: short stacking energy: -206.986
Base-Backbone interact. energy: 1.530
local terms energy: -257.845338
where:
bonds (distance) C4'-P energy: -64.417
bonds (distance) P-C4' energy: -57.175
flat angles C4'-P-C4' energy: -61.611
flat angles P-C4'-P energy: -33.505
tors. eta vs tors. theta energy: -41.137
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: 10, replica: 1
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -763.365397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.365397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.967809 (E_RNA)
where:
Base-Base interactions energy: -498.976
where: short stacking energy: -210.903
Base-Backbone interact. energy: 1.263
local terms energy: -266.255135
where:
bonds (distance) C4'-P energy: -58.250
bonds (distance) P-C4' energy: -51.947
flat angles C4'-P-C4' energy: -66.984
flat angles P-C4'-P energy: -42.609
tors. eta vs tors. theta energy: -46.465
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -1239.895921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.895921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.485818 (E_RNA)
where:
Base-Base interactions energy: -862.855
where: short stacking energy: -365.813
Base-Backbone interact. energy: -0.724
local terms energy: -376.907161
where:
bonds (distance) C4'-P energy: -68.495
bonds (distance) P-C4' energy: -73.277
flat angles C4'-P-C4' energy: -79.147
flat angles P-C4'-P energy: -52.077
tors. eta vs tors. theta energy: -103.911
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -1202.935852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.935852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.432099 (E_RNA)
where:
Base-Base interactions energy: -851.870
where: short stacking energy: -361.027
Base-Backbone interact. energy: -1.595
local terms energy: -349.966661
where:
bonds (distance) C4'-P energy: -60.139
bonds (distance) P-C4' energy: -63.279
flat angles C4'-P-C4' energy: -76.813
flat angles P-C4'-P energy: -43.925
tors. eta vs tors. theta energy: -105.811
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -1139.913888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.913888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.204265 (E_RNA)
where:
Base-Base interactions energy: -789.957
where: short stacking energy: -355.051
Base-Backbone interact. energy: 1.783
local terms energy: -352.029444
where:
bonds (distance) C4'-P energy: -71.483
bonds (distance) P-C4' energy: -69.809
flat angles C4'-P-C4' energy: -70.106
flat angles P-C4'-P energy: -39.102
tors. eta vs tors. theta energy: -101.530
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -1108.153340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.153340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.531228 (E_RNA)
where:
Base-Base interactions energy: -741.973
where: short stacking energy: -333.850
Base-Backbone interact. energy: 1.789
local terms energy: -371.347959
where:
bonds (distance) C4'-P energy: -65.405
bonds (distance) P-C4' energy: -70.995
flat angles C4'-P-C4' energy: -76.830
flat angles P-C4'-P energy: -43.357
tors. eta vs tors. theta energy: -114.761
Dist. restrs. and SS energy: 3.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -1045.205971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.205971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.874424 (E_RNA)
where:
Base-Base interactions energy: -715.197
where: short stacking energy: -301.600
Base-Backbone interact. energy: -1.680
local terms energy: -328.996820
where:
bonds (distance) C4'-P energy: -61.905
bonds (distance) P-C4' energy: -63.173
flat angles C4'-P-C4' energy: -72.827
flat angles P-C4'-P energy: -43.659
tors. eta vs tors. theta energy: -87.433
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -955.432061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.432061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.015263 (E_RNA)
where:
Base-Base interactions energy: -660.918
where: short stacking energy: -297.530
Base-Backbone interact. energy: -2.148
local terms energy: -292.949138
where:
bonds (distance) C4'-P energy: -58.228
bonds (distance) P-C4' energy: -52.078
flat angles C4'-P-C4' energy: -56.573
flat angles P-C4'-P energy: -46.616
tors. eta vs tors. theta energy: -79.454
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -850.953742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.953742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.539647 (E_RNA)
where:
Base-Base interactions energy: -599.801
where: short stacking energy: -230.580
Base-Backbone interact. energy: 2.508
local terms energy: -254.246272
where:
bonds (distance) C4'-P energy: -64.990
bonds (distance) P-C4' energy: -55.811
flat angles C4'-P-C4' energy: -53.689
flat angles P-C4'-P energy: -33.653
tors. eta vs tors. theta energy: -46.103
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: 8, replica: 6
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -795.291800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.291800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.893596 (E_RNA)
where:
Base-Base interactions energy: -539.324
where: short stacking energy: -224.908
Base-Backbone interact. energy: 0.194
local terms energy: -256.764036
where:
bonds (distance) C4'-P energy: -59.315
bonds (distance) P-C4' energy: -53.546
flat angles C4'-P-C4' energy: -56.259
flat angles P-C4'-P energy: -39.141
tors. eta vs tors. theta energy: -48.503
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -773.974165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.974165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.519065 (E_RNA)
where:
Base-Base interactions energy: -520.881
where: short stacking energy: -218.975
Base-Backbone interact. energy: 1.240
local terms energy: -254.878642
where:
bonds (distance) C4'-P energy: -55.855
bonds (distance) P-C4' energy: -52.797
flat angles C4'-P-C4' energy: -55.781
flat angles P-C4'-P energy: -36.979
tors. eta vs tors. theta energy: -53.467
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: 10, replica: 5
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -751.436382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.436382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.386648 (E_RNA)
where:
Base-Base interactions energy: -514.330
where: short stacking energy: -227.553
Base-Backbone interact. energy: 1.885
local terms energy: -239.942013
where:
bonds (distance) C4'-P energy: -49.419
bonds (distance) P-C4' energy: -44.719
flat angles C4'-P-C4' energy: -60.522
flat angles P-C4'-P energy: -34.130
tors. eta vs tors. theta energy: -51.152
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: 1, replica: 4
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -1228.324168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.324168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.003696 (E_RNA)
where:
Base-Base interactions energy: -855.177
where: short stacking energy: -365.976
Base-Backbone interact. energy: -0.346
local terms energy: -373.481205
where:
bonds (distance) C4'-P energy: -67.178
bonds (distance) P-C4' energy: -69.663
flat angles C4'-P-C4' energy: -82.343
flat angles P-C4'-P energy: -48.193
tors. eta vs tors. theta energy: -106.105
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: 9
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -1210.877799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.877799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.284918 (E_RNA)
where:
Base-Base interactions energy: -844.036
where: short stacking energy: -359.265
Base-Backbone interact. energy: -2.379
local terms energy: -364.870478
where:
bonds (distance) C4'-P energy: -59.474
bonds (distance) P-C4' energy: -70.840
flat angles C4'-P-C4' energy: -72.030
flat angles P-C4'-P energy: -48.629
tors. eta vs tors. theta energy: -113.898
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: 3
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -1116.298092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.298092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.981602 (E_RNA)
where:
Base-Base interactions energy: -748.580
where: short stacking energy: -344.701
Base-Backbone interact. energy: -1.014
local terms energy: -367.387282
where:
bonds (distance) C4'-P energy: -57.488
bonds (distance) P-C4' energy: -70.462
flat angles C4'-P-C4' energy: -76.929
flat angles P-C4'-P energy: -55.407
tors. eta vs tors. theta energy: -107.101
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: 2
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -1094.644346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.644346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.176961 (E_RNA)
where:
Base-Base interactions energy: -741.568
where: short stacking energy: -337.048
Base-Backbone interact. energy: -0.121
local terms energy: -353.487962
where:
bonds (distance) C4'-P energy: -65.557
bonds (distance) P-C4' energy: -66.419
flat angles C4'-P-C4' energy: -83.829
flat angles P-C4'-P energy: -41.588
tors. eta vs tors. theta energy: -96.095
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: 10
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -1049.226320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.226320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.932749 (E_RNA)
where:
Base-Base interactions energy: -708.403
where: short stacking energy: -307.928
Base-Backbone interact. energy: 0.100
local terms energy: -341.629454
where:
bonds (distance) C4'-P energy: -64.830
bonds (distance) P-C4' energy: -57.461
flat angles C4'-P-C4' energy: -80.345
flat angles P-C4'-P energy: -54.221
tors. eta vs tors. theta energy: -84.773
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: 6, replica: 7
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -948.977090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.977090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.492108 (E_RNA)
where:
Base-Base interactions energy: -652.134
where: short stacking energy: -283.335
Base-Backbone interact. energy: 0.342
local terms energy: -297.699566
where:
bonds (distance) C4'-P energy: -49.920
bonds (distance) P-C4' energy: -60.222
flat angles C4'-P-C4' energy: -67.728
flat angles P-C4'-P energy: -41.670
tors. eta vs tors. theta energy: -78.160
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: 7, replica: 8
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -890.347255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.347255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.761533 (E_RNA)
where:
Base-Base interactions energy: -607.025
where: short stacking energy: -244.706
Base-Backbone interact. energy: 0.957
local terms energy: -284.693838
where:
bonds (distance) C4'-P energy: -53.465
bonds (distance) P-C4' energy: -62.121
flat angles C4'-P-C4' energy: -54.606
flat angles P-C4'-P energy: -48.586
tors. eta vs tors. theta energy: -65.916
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: 8, replica: 1
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -860.988866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.988866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.833534 (E_RNA)
where:
Base-Base interactions energy: -583.041
where: short stacking energy: -249.977
Base-Backbone interact. energy: -0.673
local terms energy: -278.119605
where:
bonds (distance) C4'-P energy: -66.026
bonds (distance) P-C4' energy: -58.172
flat angles C4'-P-C4' energy: -64.587
flat angles P-C4'-P energy: -38.165
tors. eta vs tors. theta energy: -51.170
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: 9, replica: 6
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -800.196910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.196910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.888596 (E_RNA)
where:
Base-Base interactions energy: -558.411
where: short stacking energy: -238.878
Base-Backbone interact. energy: -0.321
local terms energy: -244.156457
where:
bonds (distance) C4'-P energy: -37.087
bonds (distance) P-C4' energy: -56.799
flat angles C4'-P-C4' energy: -51.472
flat angles P-C4'-P energy: -39.078
tors. eta vs tors. theta energy: -59.721
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: 10, replica: 5
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -748.863778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.863778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.433541 (E_RNA)
where:
Base-Base interactions energy: -509.555
where: short stacking energy: -218.087
Base-Backbone interact. energy: -0.585
local terms energy: -239.293562
where:
bonds (distance) C4'-P energy: -54.198
bonds (distance) P-C4' energy: -56.233
flat angles C4'-P-C4' energy: -55.579
flat angles P-C4'-P energy: -19.332
tors. eta vs tors. theta energy: -53.952
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: 1, replica: 4
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -1223.235143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.235143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.205627 (E_RNA)
where:
Base-Base interactions energy: -853.261
where: short stacking energy: -357.252
Base-Backbone interact. energy: -1.259
local terms energy: -369.686060
where:
bonds (distance) C4'-P energy: -72.747
bonds (distance) P-C4' energy: -72.773
flat angles C4'-P-C4' energy: -84.129
flat angles P-C4'-P energy: -41.769
tors. eta vs tors. theta energy: -98.268
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -1215.317144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.317144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.469550 (E_RNA)
where:
Base-Base interactions energy: -845.513
where: short stacking energy: -347.742
Base-Backbone interact. energy: -1.990
local terms energy: -367.967437
where:
bonds (distance) C4'-P energy: -66.261
bonds (distance) P-C4' energy: -76.747
flat angles C4'-P-C4' energy: -74.813
flat angles P-C4'-P energy: -47.853
tors. eta vs tors. theta energy: -102.294
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -1134.726416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.726416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.971021 (E_RNA)
where:
Base-Base interactions energy: -782.600
where: short stacking energy: -357.340
Base-Backbone interact. energy: -0.326
local terms energy: -352.045066
where:
bonds (distance) C4'-P energy: -66.284
bonds (distance) P-C4' energy: -67.594
flat angles C4'-P-C4' energy: -67.385
flat angles P-C4'-P energy: -46.253
tors. eta vs tors. theta energy: -104.529
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -1098.813112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.813112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.224198 (E_RNA)
where:
Base-Base interactions energy: -746.633
where: short stacking energy: -339.339
Base-Backbone interact. energy: 2.199
local terms energy: -354.789904
where:
bonds (distance) C4'-P energy: -71.617
bonds (distance) P-C4' energy: -58.284
flat angles C4'-P-C4' energy: -79.540
flat angles P-C4'-P energy: -43.750
tors. eta vs tors. theta energy: -101.598
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: 7
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -997.558772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.558772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.901722 (E_RNA)
where:
Base-Base interactions energy: -673.966
where: short stacking energy: -299.371
Base-Backbone interact. energy: -0.760
local terms energy: -323.175820
where:
bonds (distance) C4'-P energy: -60.920
bonds (distance) P-C4' energy: -67.804
flat angles C4'-P-C4' energy: -66.739
flat angles P-C4'-P energy: -50.659
tors. eta vs tors. theta energy: -77.053
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -1027.638204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.638204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.322884 (E_RNA)
where:
Base-Base interactions energy: -708.563
where: short stacking energy: -303.482
Base-Backbone interact. energy: -0.529
local terms energy: -319.230956
where:
bonds (distance) C4'-P energy: -54.206
bonds (distance) P-C4' energy: -62.989
flat angles C4'-P-C4' energy: -71.904
flat angles P-C4'-P energy: -44.209
tors. eta vs tors. theta energy: -85.923
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -880.562335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.562335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.738853 (E_RNA)
where:
Base-Base interactions energy: -591.843
where: short stacking energy: -265.292
Base-Backbone interact. energy: -0.270
local terms energy: -291.625161
where:
bonds (distance) C4'-P energy: -52.888
bonds (distance) P-C4' energy: -61.649
flat angles C4'-P-C4' energy: -65.243
flat angles P-C4'-P energy: -43.852
tors. eta vs tors. theta energy: -67.993
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: 1
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -858.920580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.920580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.541748 (E_RNA)
where:
Base-Base interactions energy: -571.865
where: short stacking energy: -265.205
Base-Backbone interact. energy: -1.816
local terms energy: -286.860505
where:
bonds (distance) C4'-P energy: -52.991
bonds (distance) P-C4' energy: -66.537
flat angles C4'-P-C4' energy: -64.570
flat angles P-C4'-P energy: -37.786
tors. eta vs tors. theta energy: -64.976
Dist. restrs. and SS energy: 1.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -734.671629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.671629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.459913 (E_RNA)
where:
Base-Base interactions energy: -485.581
where: short stacking energy: -187.380
Base-Backbone interact. energy: -0.988
local terms energy: -248.890701
where:
bonds (distance) C4'-P energy: -45.869
bonds (distance) P-C4' energy: -60.196
flat angles C4'-P-C4' energy: -69.185
flat angles P-C4'-P energy: -39.822
tors. eta vs tors. theta energy: -33.818
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: 10, replica: 5
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -755.979755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.979755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.834217 (E_RNA)
where:
Base-Base interactions energy: -522.013
where: short stacking energy: -229.286
Base-Backbone interact. energy: -2.284
local terms energy: -232.537207
where:
bonds (distance) C4'-P energy: -57.678
bonds (distance) P-C4' energy: -47.250
flat angles C4'-P-C4' energy: -57.330
flat angles P-C4'-P energy: -28.131
tors. eta vs tors. theta energy: -42.147
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: 1, replica: 4
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -1225.447931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.447931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.899581 (E_RNA)
where:
Base-Base interactions energy: -848.055
where: short stacking energy: -363.915
Base-Backbone interact. energy: -0.476
local terms energy: -377.367764
where:
bonds (distance) C4'-P energy: -62.609
bonds (distance) P-C4' energy: -67.576
flat angles C4'-P-C4' energy: -88.364
flat angles P-C4'-P energy: -54.720
tors. eta vs tors. theta energy: -104.099
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: 2, replica: 9
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -1212.890907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.890907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.402159 (E_RNA)
where:
Base-Base interactions energy: -846.460
where: short stacking energy: -356.827
Base-Backbone interact. energy: -2.716
local terms energy: -364.225922
where:
bonds (distance) C4'-P energy: -61.948
bonds (distance) P-C4' energy: -61.992
flat angles C4'-P-C4' energy: -81.319
flat angles P-C4'-P energy: -53.344
tors. eta vs tors. theta energy: -105.622
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: 3, replica: 2
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -1116.975167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.975167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.747676 (E_RNA)
where:
Base-Base interactions energy: -759.394
where: short stacking energy: -334.810
Base-Backbone interact. energy: -1.078
local terms energy: -357.275398
where:
bonds (distance) C4'-P energy: -61.460
bonds (distance) P-C4' energy: -66.723
flat angles C4'-P-C4' energy: -79.848
flat angles P-C4'-P energy: -48.486
tors. eta vs tors. theta energy: -100.759
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -1103.677117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.677117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.214546 (E_RNA)
where:
Base-Base interactions energy: -735.075
where: short stacking energy: -344.374
Base-Backbone interact. energy: -0.199
local terms energy: -368.941212
where:
bonds (distance) C4'-P energy: -58.148
bonds (distance) P-C4' energy: -71.831
flat angles C4'-P-C4' energy: -76.522
flat angles P-C4'-P energy: -53.022
tors. eta vs tors. theta energy: -109.419
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: 5, replica: 7
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -980.125025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.125025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.231590 (E_RNA)
where:
Base-Base interactions energy: -653.879
where: short stacking energy: -282.720
Base-Backbone interact. energy: -1.877
local terms energy: -325.475592
where:
bonds (distance) C4'-P energy: -71.977
bonds (distance) P-C4' energy: -57.922
flat angles C4'-P-C4' energy: -75.325
flat angles P-C4'-P energy: -47.494
tors. eta vs tors. theta energy: -72.758
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: 6, replica: 10
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -1033.203102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.203102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.789030 (E_RNA)
where:
Base-Base interactions energy: -714.516
where: short stacking energy: -307.586
Base-Backbone interact. energy: -1.295
local terms energy: -317.977587
where:
bonds (distance) C4'-P energy: -56.130
bonds (distance) P-C4' energy: -61.231
flat angles C4'-P-C4' energy: -67.991
flat angles P-C4'-P energy: -40.275
tors. eta vs tors. theta energy: -92.351
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: 7, replica: 8
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -874.733570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.733570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.000801 (E_RNA)
where:
Base-Base interactions energy: -558.528
where: short stacking energy: -249.312
Base-Backbone interact. energy: -2.415
local terms energy: -315.057205
where:
bonds (distance) C4'-P energy: -58.911
bonds (distance) P-C4' energy: -62.259
flat angles C4'-P-C4' energy: -77.826
flat angles P-C4'-P energy: -47.455
tors. eta vs tors. theta energy: -68.606
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: 8, replica: 1
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -801.562840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.562840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.281724 (E_RNA)
where:
Base-Base interactions energy: -518.414
where: short stacking energy: -222.085
Base-Backbone interact. energy: 3.655
local terms energy: -287.522884
where:
bonds (distance) C4'-P energy: -50.637
bonds (distance) P-C4' energy: -66.862
flat angles C4'-P-C4' energy: -61.807
flat angles P-C4'-P energy: -45.209
tors. eta vs tors. theta energy: -63.008
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: 9, replica: 6
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -754.022297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.022297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.007972 (E_RNA)
where:
Base-Base interactions energy: -493.018
where: short stacking energy: -212.189
Base-Backbone interact. energy: -0.681
local terms energy: -261.309473
where:
bonds (distance) C4'-P energy: -68.637
bonds (distance) P-C4' energy: -54.081
flat angles C4'-P-C4' energy: -58.606
flat angles P-C4'-P energy: -38.682
tors. eta vs tors. theta energy: -41.303
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: 10, replica: 5
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -756.099838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.099838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.429846 (E_RNA)
where:
Base-Base interactions energy: -497.474
where: short stacking energy: -210.049
Base-Backbone interact. energy: 0.036
local terms energy: -258.991146
where:
bonds (distance) C4'-P energy: -43.840
bonds (distance) P-C4' energy: -56.293
flat angles C4'-P-C4' energy: -57.370
flat angles P-C4'-P energy: -40.345
tors. eta vs tors. theta energy: -61.144
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: 1, replica: 9
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -1233.132776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.132776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.690642 (E_RNA)
where:
Base-Base interactions energy: -870.811
where: short stacking energy: -367.278
Base-Backbone interact. energy: 2.973
local terms energy: -365.852690
where:
bonds (distance) C4'-P energy: -64.382
bonds (distance) P-C4' energy: -71.824
flat angles C4'-P-C4' energy: -74.476
flat angles P-C4'-P energy: -53.652
tors. eta vs tors. theta energy: -101.517
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -1204.807144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.807144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.406887 (E_RNA)
where:
Base-Base interactions energy: -819.981
where: short stacking energy: -364.688
Base-Backbone interact. energy: -1.058
local terms energy: -384.367965
where:
bonds (distance) C4'-P energy: -71.024
bonds (distance) P-C4' energy: -74.589
flat angles C4'-P-C4' energy: -84.067
flat angles P-C4'-P energy: -51.409
tors. eta vs tors. theta energy: -103.279
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: 3, replica: 2
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -1106.546597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.546597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.116772 (E_RNA)
where:
Base-Base interactions energy: -741.071
where: short stacking energy: -335.248
Base-Backbone interact. energy: 1.077
local terms energy: -367.123096
where:
bonds (distance) C4'-P energy: -70.220
bonds (distance) P-C4' energy: -73.195
flat angles C4'-P-C4' energy: -80.746
flat angles P-C4'-P energy: -51.245
tors. eta vs tors. theta energy: -91.717
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: 4, replica: 3
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -1069.029050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.029050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.309188 (E_RNA)
where:
Base-Base interactions energy: -726.935
where: short stacking energy: -315.013
Base-Backbone interact. energy: 1.301
local terms energy: -343.675237
where:
bonds (distance) C4'-P energy: -51.706
bonds (distance) P-C4' energy: -70.407
flat angles C4'-P-C4' energy: -73.380
flat angles P-C4'-P energy: -53.916
tors. eta vs tors. theta energy: -94.267
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -1068.374718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.374718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.070520 (E_RNA)
where:
Base-Base interactions energy: -744.373
where: short stacking energy: -312.861
Base-Backbone interact. energy: -0.760
local terms energy: -323.937347
where:
bonds (distance) C4'-P energy: -58.215
bonds (distance) P-C4' energy: -68.165
flat angles C4'-P-C4' energy: -67.924
flat angles P-C4'-P energy: -45.910
tors. eta vs tors. theta energy: -83.724
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: 7
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -957.139815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.139815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.348662 (E_RNA)
where:
Base-Base interactions energy: -682.105
where: short stacking energy: -283.718
Base-Backbone interact. energy: -1.478
local terms energy: -273.764731
where:
bonds (distance) C4'-P energy: -54.657
bonds (distance) P-C4' energy: -48.172
flat angles C4'-P-C4' energy: -71.341
flat angles P-C4'-P energy: -27.506
tors. eta vs tors. theta energy: -72.090
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -862.908363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.908363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.223134 (E_RNA)
where:
Base-Base interactions energy: -597.001
where: short stacking energy: -261.383
Base-Backbone interact. energy: 5.835
local terms energy: -273.057263
where:
bonds (distance) C4'-P energy: -46.042
bonds (distance) P-C4' energy: -44.892
flat angles C4'-P-C4' energy: -65.189
flat angles P-C4'-P energy: -48.359
tors. eta vs tors. theta energy: -68.575
Dist. restrs. and SS energy: 1.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -770.859008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.859008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.653658 (E_RNA)
where:
Base-Base interactions energy: -498.298
where: short stacking energy: -206.126
Base-Backbone interact. energy: 0.417
local terms energy: -273.772368
where:
bonds (distance) C4'-P energy: -55.267
bonds (distance) P-C4' energy: -66.491
flat angles C4'-P-C4' energy: -63.355
flat angles P-C4'-P energy: -34.083
tors. eta vs tors. theta energy: -54.577
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: 9, replica: 5
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -798.354825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.354825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.091536 (E_RNA)
where:
Base-Base interactions energy: -538.089
where: short stacking energy: -233.560
Base-Backbone interact. energy: 0.932
local terms energy: -261.934187
where:
bonds (distance) C4'-P energy: -53.082
bonds (distance) P-C4' energy: -47.620
flat angles C4'-P-C4' energy: -55.420
flat angles P-C4'-P energy: -50.849
tors. eta vs tors. theta energy: -54.963
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: 10, replica: 6
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -757.574014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.574014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.053197 (E_RNA)
where:
Base-Base interactions energy: -511.855
where: short stacking energy: -214.545
Base-Backbone interact. energy: -0.554
local terms energy: -245.643832
where:
bonds (distance) C4'-P energy: -53.622
bonds (distance) P-C4' energy: -59.105
flat angles C4'-P-C4' energy: -46.982
flat angles P-C4'-P energy: -44.421
tors. eta vs tors. theta energy: -41.515
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: 1, replica: 9
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -1204.510439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.510439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.501992 (E_RNA)
where:
Base-Base interactions energy: -833.635
where: short stacking energy: -351.927
Base-Backbone interact. energy: -1.852
local terms energy: -370.015307
where:
bonds (distance) C4'-P energy: -70.914
bonds (distance) P-C4' energy: -71.768
flat angles C4'-P-C4' energy: -76.618
flat angles P-C4'-P energy: -50.273
tors. eta vs tors. theta energy: -100.443
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: 2, replica: 4
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -1179.647782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.647782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.832656 (E_RNA)
where:
Base-Base interactions energy: -812.419
where: short stacking energy: -346.377
Base-Backbone interact. energy: 0.747
local terms energy: -368.161292
where:
bonds (distance) C4'-P energy: -62.922
bonds (distance) P-C4' energy: -63.194
flat angles C4'-P-C4' energy: -81.774
flat angles P-C4'-P energy: -53.850
tors. eta vs tors. theta energy: -106.422
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -1102.960932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.960932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.387054 (E_RNA)
where:
Base-Base interactions energy: -767.530
where: short stacking energy: -354.525
Base-Backbone interact. energy: -1.159
local terms energy: -334.698467
where:
bonds (distance) C4'-P energy: -62.665
bonds (distance) P-C4' energy: -60.194
flat angles C4'-P-C4' energy: -68.796
flat angles P-C4'-P energy: -46.540
tors. eta vs tors. theta energy: -96.504
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -1089.541332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.541332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.557299 (E_RNA)
where:
Base-Base interactions energy: -735.851
where: short stacking energy: -315.271
Base-Backbone interact. energy: -1.978
local terms energy: -352.728528
where:
bonds (distance) C4'-P energy: -59.049
bonds (distance) P-C4' energy: -53.900
flat angles C4'-P-C4' energy: -79.404
flat angles P-C4'-P energy: -56.970
tors. eta vs tors. theta energy: -103.406
Dist. restrs. and SS energy: 1.016 (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: 10
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -1062.583768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.583768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.878143 (E_RNA)
where:
Base-Base interactions energy: -721.729
where: short stacking energy: -308.988
Base-Backbone interact. energy: -1.187
local terms energy: -340.962410
where:
bonds (distance) C4'-P energy: -73.808
bonds (distance) P-C4' energy: -65.994
flat angles C4'-P-C4' energy: -70.247
flat angles P-C4'-P energy: -48.738
tors. eta vs tors. theta energy: -82.176
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -958.367233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.367233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.542916 (E_RNA)
where:
Base-Base interactions energy: -656.839
where: short stacking energy: -263.049
Base-Backbone interact. energy: -1.036
local terms energy: -300.667179
where:
bonds (distance) C4'-P energy: -54.455
bonds (distance) P-C4' energy: -67.534
flat angles C4'-P-C4' energy: -76.812
flat angles P-C4'-P energy: -36.543
tors. eta vs tors. theta energy: -65.323
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -855.495201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.495201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.285946 (E_RNA)
where:
Base-Base interactions energy: -584.042
where: short stacking energy: -259.922
Base-Backbone interact. energy: 2.537
local terms energy: -274.780669
where:
bonds (distance) C4'-P energy: -46.693
bonds (distance) P-C4' energy: -59.571
flat angles C4'-P-C4' energy: -66.601
flat angles P-C4'-P energy: -43.648
tors. eta vs tors. theta energy: -58.267
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: 8, replica: 5
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -805.162157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.162157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.934363 (E_RNA)
where:
Base-Base interactions energy: -545.757
where: short stacking energy: -223.085
Base-Backbone interact. energy: 0.490
local terms energy: -260.667459
where:
bonds (distance) C4'-P energy: -48.041
bonds (distance) P-C4' energy: -50.328
flat angles C4'-P-C4' energy: -68.102
flat angles P-C4'-P energy: -40.427
tors. eta vs tors. theta energy: -53.770
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -760.478116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.478116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.247201 (E_RNA)
where:
Base-Base interactions energy: -496.384
where: short stacking energy: -200.144
Base-Backbone interact. energy: -1.012
local terms energy: -265.850918
where:
bonds (distance) C4'-P energy: -58.044
bonds (distance) P-C4' energy: -69.360
flat angles C4'-P-C4' energy: -64.013
flat angles P-C4'-P energy: -35.975
tors. eta vs tors. theta energy: -38.460
Dist. restrs. and SS energy: 2.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -733.615520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.615520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.889401 (E_RNA)
where:
Base-Base interactions energy: -515.477
where: short stacking energy: -216.700
Base-Backbone interact. energy: 5.060
local terms energy: -223.472742
where:
bonds (distance) C4'-P energy: -55.598
bonds (distance) P-C4' energy: -48.365
flat angles C4'-P-C4' energy: -52.179
flat angles P-C4'-P energy: -35.390
tors. eta vs tors. theta energy: -31.942
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -1213.181577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.181577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.340316 (E_RNA)
where:
Base-Base interactions energy: -824.896
where: short stacking energy: -369.564
Base-Backbone interact. energy: 1.098
local terms energy: -389.542720
where:
bonds (distance) C4'-P energy: -72.859
bonds (distance) P-C4' energy: -67.134
flat angles C4'-P-C4' energy: -85.441
flat angles P-C4'-P energy: -56.921
tors. eta vs tors. theta energy: -107.188
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -1192.025164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.025164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.672805 (E_RNA)
where:
Base-Base interactions energy: -839.951
where: short stacking energy: -347.537
Base-Backbone interact. energy: -0.072
local terms energy: -352.649605
where:
bonds (distance) C4'-P energy: -51.210
bonds (distance) P-C4' energy: -64.119
flat angles C4'-P-C4' energy: -76.191
flat angles P-C4'-P energy: -57.567
tors. eta vs tors. theta energy: -103.562
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: 3
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -1111.274656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.274656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.963640 (E_RNA)
where:
Base-Base interactions energy: -740.920
where: short stacking energy: -335.095
Base-Backbone interact. energy: 0.229
local terms energy: -371.272525
where:
bonds (distance) C4'-P energy: -65.346
bonds (distance) P-C4' energy: -71.917
flat angles C4'-P-C4' energy: -77.125
flat angles P-C4'-P energy: -57.176
tors. eta vs tors. theta energy: -99.708
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: 4, replica: 2
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -1088.362142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.362142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.832654 (E_RNA)
where:
Base-Base interactions energy: -733.582
where: short stacking energy: -323.079
Base-Backbone interact. energy: -1.506
local terms energy: -354.744779
where:
bonds (distance) C4'-P energy: -71.253
bonds (distance) P-C4' energy: -71.194
flat angles C4'-P-C4' energy: -72.535
flat angles P-C4'-P energy: -49.317
tors. eta vs tors. theta energy: -90.445
Dist. restrs. and SS energy: 1.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -1055.158746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.158746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.823044 (E_RNA)
where:
Base-Base interactions energy: -719.368
where: short stacking energy: -291.673
Base-Backbone interact. energy: -3.880
local terms energy: -332.575446
where:
bonds (distance) C4'-P energy: -69.612
bonds (distance) P-C4' energy: -62.690
flat angles C4'-P-C4' energy: -66.653
flat angles P-C4'-P energy: -48.614
tors. eta vs tors. theta energy: -85.006
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: 6, replica: 7
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -938.162534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.162534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.586078 (E_RNA)
where:
Base-Base interactions energy: -645.239
where: short stacking energy: -288.194
Base-Backbone interact. energy: 1.143
local terms energy: -294.489771
where:
bonds (distance) C4'-P energy: -46.061
bonds (distance) P-C4' energy: -62.667
flat angles C4'-P-C4' energy: -69.110
flat angles P-C4'-P energy: -37.473
tors. eta vs tors. theta energy: -79.179
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -825.163605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.163605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.811135 (E_RNA)
where:
Base-Base interactions energy: -538.978
where: short stacking energy: -234.358
Base-Backbone interact. energy: 2.056
local terms energy: -288.888851
where:
bonds (distance) C4'-P energy: -64.273
bonds (distance) P-C4' energy: -60.961
flat angles C4'-P-C4' energy: -64.734
flat angles P-C4'-P energy: -45.584
tors. eta vs tors. theta energy: -53.337
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -784.976270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.976270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.578884 (E_RNA)
where:
Base-Base interactions energy: -532.614
where: short stacking energy: -218.808
Base-Backbone interact. energy: -1.171
local terms energy: -251.793262
where:
bonds (distance) C4'-P energy: -59.941
bonds (distance) P-C4' energy: -60.343
flat angles C4'-P-C4' energy: -49.819
flat angles P-C4'-P energy: -37.321
tors. eta vs tors. theta energy: -44.369
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -781.887661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.887661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.099081 (E_RNA)
where:
Base-Base interactions energy: -529.163
where: short stacking energy: -210.401
Base-Backbone interact. energy: -0.726
local terms energy: -253.210269
where:
bonds (distance) C4'-P energy: -56.142
bonds (distance) P-C4' energy: -60.997
flat angles C4'-P-C4' energy: -61.087
flat angles P-C4'-P energy: -24.474
tors. eta vs tors. theta energy: -50.509
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -748.099614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.099614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.079205 (E_RNA)
where:
Base-Base interactions energy: -502.224
where: short stacking energy: -212.807
Base-Backbone interact. energy: 6.037
local terms energy: -252.892173
where:
bonds (distance) C4'-P energy: -59.836
bonds (distance) P-C4' energy: -58.930
flat angles C4'-P-C4' energy: -51.405
flat angles P-C4'-P energy: -37.890
tors. eta vs tors. theta energy: -44.832
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: 1, replica: 4
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -1200.974316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.974316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.098192 (E_RNA)
where:
Base-Base interactions energy: -843.485
where: short stacking energy: -376.719
Base-Backbone interact. energy: 0.539
local terms energy: -359.151641
where:
bonds (distance) C4'-P energy: -68.873
bonds (distance) P-C4' energy: -67.976
flat angles C4'-P-C4' energy: -72.993
flat angles P-C4'-P energy: -51.798
tors. eta vs tors. theta energy: -97.512
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: 2, replica: 9
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -1211.690416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.690416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.440104 (E_RNA)
where:
Base-Base interactions energy: -838.138
where: short stacking energy: -335.480
Base-Backbone interact. energy: -1.511
local terms energy: -372.791662
where:
bonds (distance) C4'-P energy: -67.033
bonds (distance) P-C4' energy: -68.196
flat angles C4'-P-C4' energy: -81.906
flat angles P-C4'-P energy: -55.579
tors. eta vs tors. theta energy: -100.078
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: 3, replica: 3
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -1142.867659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.867659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.267362 (E_RNA)
where:
Base-Base interactions energy: -775.170
where: short stacking energy: -354.853
Base-Backbone interact. energy: -0.821
local terms energy: -367.276169
where:
bonds (distance) C4'-P energy: -59.937
bonds (distance) P-C4' energy: -68.899
flat angles C4'-P-C4' energy: -74.552
flat angles P-C4'-P energy: -56.281
tors. eta vs tors. theta energy: -107.606
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -1084.966899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.966899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.239652 (E_RNA)
where:
Base-Base interactions energy: -739.267
where: short stacking energy: -319.441
Base-Backbone interact. energy: -1.837
local terms energy: -344.135751
where:
bonds (distance) C4'-P energy: -61.181
bonds (distance) P-C4' energy: -67.144
flat angles C4'-P-C4' energy: -70.808
flat angles P-C4'-P energy: -48.841
tors. eta vs tors. theta energy: -96.162
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -1017.364164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.364164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.099606 (E_RNA)
where:
Base-Base interactions energy: -699.905
where: short stacking energy: -309.600
Base-Backbone interact. energy: 1.618
local terms energy: -319.812051
where:
bonds (distance) C4'-P energy: -74.668
bonds (distance) P-C4' energy: -61.529
flat angles C4'-P-C4' energy: -61.880
flat angles P-C4'-P energy: -43.929
tors. eta vs tors. theta energy: -77.806
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: 7
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -964.225042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.225042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.430915 (E_RNA)
where:
Base-Base interactions energy: -667.865
where: short stacking energy: -287.656
Base-Backbone interact. energy: -1.644
local terms energy: -295.922074
where:
bonds (distance) C4'-P energy: -46.953
bonds (distance) P-C4' energy: -56.985
flat angles C4'-P-C4' energy: -76.086
flat angles P-C4'-P energy: -44.400
tors. eta vs tors. theta energy: -71.498
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: 5
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -847.340030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.340030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.046736 (E_RNA)
where:
Base-Base interactions energy: -557.502
where: short stacking energy: -258.800
Base-Backbone interact. energy: 0.895
local terms energy: -291.439748
where:
bonds (distance) C4'-P energy: -60.380
bonds (distance) P-C4' energy: -45.259
flat angles C4'-P-C4' energy: -56.761
flat angles P-C4'-P energy: -52.557
tors. eta vs tors. theta energy: -76.483
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -846.176385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.176385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.168274 (E_RNA)
where:
Base-Base interactions energy: -551.956
where: short stacking energy: -262.857
Base-Backbone interact. energy: -0.850
local terms energy: -294.362593
where:
bonds (distance) C4'-P energy: -63.787
bonds (distance) P-C4' energy: -58.806
flat angles C4'-P-C4' energy: -69.938
flat angles P-C4'-P energy: -44.266
tors. eta vs tors. theta energy: -57.566
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: 9, replica: 8
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -737.074670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.074670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.035058 (E_RNA)
where:
Base-Base interactions energy: -498.335
where: short stacking energy: -215.096
Base-Backbone interact. energy: 0.606
local terms energy: -240.306557
where:
bonds (distance) C4'-P energy: -59.405
bonds (distance) P-C4' energy: -51.135
flat angles C4'-P-C4' energy: -55.105
flat angles P-C4'-P energy: -24.001
tors. eta vs tors. theta energy: -50.660
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: 10, replica: 1
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -760.936861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.936861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.191864 (E_RNA)
where:
Base-Base interactions energy: -543.825
where: short stacking energy: -203.853
Base-Backbone interact. energy: -0.729
local terms energy: -217.638418
where:
bonds (distance) C4'-P energy: -44.162
bonds (distance) P-C4' energy: -55.896
flat angles C4'-P-C4' energy: -44.128
flat angles P-C4'-P energy: -28.293
tors. eta vs tors. theta energy: -45.159
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -1214.922814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.922814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.248076 (E_RNA)
where:
Base-Base interactions energy: -832.091
where: short stacking energy: -365.066
Base-Backbone interact. energy: -2.260
local terms energy: -380.897005
where:
bonds (distance) C4'-P energy: -65.093
bonds (distance) P-C4' energy: -67.821
flat angles C4'-P-C4' energy: -86.283
flat angles P-C4'-P energy: -48.672
tors. eta vs tors. theta energy: -113.029
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -1210.736334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.736334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.041793 (E_RNA)
where:
Base-Base interactions energy: -841.959
where: short stacking energy: -353.780
Base-Backbone interact. energy: -1.262
local terms energy: -367.821414
where:
bonds (distance) C4'-P energy: -64.665
bonds (distance) P-C4' energy: -68.259
flat angles C4'-P-C4' energy: -79.958
flat angles P-C4'-P energy: -51.549
tors. eta vs tors. theta energy: -103.390
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -1144.717196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.717196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.847837 (E_RNA)
where:
Base-Base interactions energy: -773.331
where: short stacking energy: -339.178
Base-Backbone interact. energy: -0.251
local terms energy: -372.265089
where:
bonds (distance) C4'-P energy: -68.202
bonds (distance) P-C4' energy: -79.592
flat angles C4'-P-C4' energy: -74.399
flat angles P-C4'-P energy: -40.467
tors. eta vs tors. theta energy: -109.606
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: 2
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -1091.047040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.047040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.403855 (E_RNA)
where:
Base-Base interactions energy: -748.153
where: short stacking energy: -338.670
Base-Backbone interact. energy: 0.339
local terms energy: -343.590103
where:
bonds (distance) C4'-P energy: -75.527
bonds (distance) P-C4' energy: -68.812
flat angles C4'-P-C4' energy: -62.685
flat angles P-C4'-P energy: -38.677
tors. eta vs tors. theta energy: -97.888
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -1049.153506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.153506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.582492 (E_RNA)
where:
Base-Base interactions energy: -722.994
where: short stacking energy: -312.286
Base-Backbone interact. energy: -2.576
local terms energy: -324.012556
where:
bonds (distance) C4'-P energy: -63.000
bonds (distance) P-C4' energy: -53.662
flat angles C4'-P-C4' energy: -72.867
flat angles P-C4'-P energy: -49.514
tors. eta vs tors. theta energy: -84.970
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -987.701247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.701247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.144330 (E_RNA)
where:
Base-Base interactions energy: -670.187
where: short stacking energy: -283.206
Base-Backbone interact. energy: -1.714
local terms energy: -316.243879
where:
bonds (distance) C4'-P energy: -59.542
bonds (distance) P-C4' energy: -66.335
flat angles C4'-P-C4' energy: -61.499
flat angles P-C4'-P energy: -48.862
tors. eta vs tors. theta energy: -80.006
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -806.739186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.739186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.188426 (E_RNA)
where:
Base-Base interactions energy: -520.157
where: short stacking energy: -219.972
Base-Backbone interact. energy: -0.190
local terms energy: -286.841135
where:
bonds (distance) C4'-P energy: -71.324
bonds (distance) P-C4' energy: -66.399
flat angles C4'-P-C4' energy: -61.132
flat angles P-C4'-P energy: -43.003
tors. eta vs tors. theta energy: -44.982
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: 8, replica: 5
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -783.039643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.039643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.959290 (E_RNA)
where:
Base-Base interactions energy: -507.130
where: short stacking energy: -218.769
Base-Backbone interact. energy: 0.401
local terms energy: -277.230567
where:
bonds (distance) C4'-P energy: -66.549
bonds (distance) P-C4' energy: -58.137
flat angles C4'-P-C4' energy: -58.581
flat angles P-C4'-P energy: -49.192
tors. eta vs tors. theta energy: -44.771
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: 9, replica: 1
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -786.169701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.169701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.645847 (E_RNA)
where:
Base-Base interactions energy: -523.220
where: short stacking energy: -206.307
Base-Backbone interact. energy: -1.521
local terms energy: -262.904320
where:
bonds (distance) C4'-P energy: -63.074
bonds (distance) P-C4' energy: -63.611
flat angles C4'-P-C4' energy: -62.190
flat angles P-C4'-P energy: -33.692
tors. eta vs tors. theta energy: -40.338
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: 10, replica: 8
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -758.675626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.675626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.906918 (E_RNA)
where:
Base-Base interactions energy: -502.508
where: short stacking energy: -226.219
Base-Backbone interact. energy: -1.384
local terms energy: -257.014594
where:
bonds (distance) C4'-P energy: -57.677
bonds (distance) P-C4' energy: -64.247
flat angles C4'-P-C4' energy: -57.561
flat angles P-C4'-P energy: -28.509
tors. eta vs tors. theta energy: -49.020
Dist. restrs. and SS energy: 2.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -1224.067046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.067046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.644993 (E_RNA)
where:
Base-Base interactions energy: -857.504
where: short stacking energy: -370.721
Base-Backbone interact. energy: 0.320
local terms energy: -367.461805
where:
bonds (distance) C4'-P energy: -62.947
bonds (distance) P-C4' energy: -74.682
flat angles C4'-P-C4' energy: -80.417
flat angles P-C4'-P energy: -46.785
tors. eta vs tors. theta energy: -102.630
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: 3
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -1149.679963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.679963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.914729 (E_RNA)
where:
Base-Base interactions energy: -774.225
where: short stacking energy: -345.333
Base-Backbone interact. energy: -1.961
local terms energy: -373.728763
where:
bonds (distance) C4'-P energy: -70.279
bonds (distance) P-C4' energy: -64.813
flat angles C4'-P-C4' energy: -76.562
flat angles P-C4'-P energy: -57.617
tors. eta vs tors. theta energy: -104.457
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -1173.925899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.925899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.304440 (E_RNA)
where:
Base-Base interactions energy: -827.146
where: short stacking energy: -337.429
Base-Backbone interact. energy: -1.404
local terms energy: -345.754827
where:
bonds (distance) C4'-P energy: -56.964
bonds (distance) P-C4' energy: -70.634
flat angles C4'-P-C4' energy: -79.996
flat angles P-C4'-P energy: -45.460
tors. eta vs tors. theta energy: -92.701
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -1072.059802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.059802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.885504 (E_RNA)
where:
Base-Base interactions energy: -731.718
where: short stacking energy: -310.255
Base-Backbone interact. energy: 2.372
local terms energy: -343.540124
where:
bonds (distance) C4'-P energy: -65.396
bonds (distance) P-C4' energy: -75.051
flat angles C4'-P-C4' energy: -64.944
flat angles P-C4'-P energy: -46.290
tors. eta vs tors. theta energy: -91.860
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: 2
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -1062.166427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.166427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.478149 (E_RNA)
where:
Base-Base interactions energy: -739.023
where: short stacking energy: -314.262
Base-Backbone interact. energy: -1.911
local terms energy: -322.544219
where:
bonds (distance) C4'-P energy: -54.567
bonds (distance) P-C4' energy: -69.074
flat angles C4'-P-C4' energy: -68.628
flat angles P-C4'-P energy: -40.613
tors. eta vs tors. theta energy: -89.663
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: 6, replica: 7
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -984.445149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.445149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.500307 (E_RNA)
where:
Base-Base interactions energy: -669.818
where: short stacking energy: -310.493
Base-Backbone interact. energy: -0.079
local terms energy: -315.602505
where:
bonds (distance) C4'-P energy: -65.071
bonds (distance) P-C4' energy: -61.135
flat angles C4'-P-C4' energy: -56.907
flat angles P-C4'-P energy: -47.153
tors. eta vs tors. theta energy: -85.336
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -841.254674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.254674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.273586 (E_RNA)
where:
Base-Base interactions energy: -580.329
where: short stacking energy: -266.138
Base-Backbone interact. energy: -0.551
local terms energy: -261.393837
where:
bonds (distance) C4'-P energy: -55.847
bonds (distance) P-C4' energy: -58.209
flat angles C4'-P-C4' energy: -62.290
flat angles P-C4'-P energy: -24.504
tors. eta vs tors. theta energy: -60.545
Dist. restrs. and SS energy: 1.019 (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: 5
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -789.420728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.420728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.034141 (E_RNA)
where:
Base-Base interactions energy: -540.364
where: short stacking energy: -236.906
Base-Backbone interact. energy: 5.896
local terms energy: -255.566426
where:
bonds (distance) C4'-P energy: -55.793
bonds (distance) P-C4' energy: -51.418
flat angles C4'-P-C4' energy: -58.410
flat angles P-C4'-P energy: -35.875
tors. eta vs tors. theta energy: -54.070
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -781.475769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.475769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.425130 (E_RNA)
where:
Base-Base interactions energy: -541.073
where: short stacking energy: -215.270
Base-Backbone interact. energy: -0.706
local terms energy: -240.645397
where:
bonds (distance) C4'-P energy: -52.451
bonds (distance) P-C4' energy: -65.056
flat angles C4'-P-C4' energy: -54.392
flat angles P-C4'-P energy: -33.036
tors. eta vs tors. theta energy: -35.711
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: 10, replica: 8
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -702.641932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.641932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.074656 (E_RNA)
where:
Base-Base interactions energy: -455.557
where: short stacking energy: -192.527
Base-Backbone interact. energy: -0.020
local terms energy: -249.497132
where:
bonds (distance) C4'-P energy: -60.561
bonds (distance) P-C4' energy: -62.231
flat angles C4'-P-C4' energy: -56.158
flat angles P-C4'-P energy: -37.744
tors. eta vs tors. theta energy: -32.803
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: 1, replica: 4
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -1249.224873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.224873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.418150 (E_RNA)
where:
Base-Base interactions energy: -882.391
where: short stacking energy: -379.986
Base-Backbone interact. energy: -2.155
local terms energy: -364.872140
where:
bonds (distance) C4'-P energy: -66.944
bonds (distance) P-C4' energy: -73.139
flat angles C4'-P-C4' energy: -73.056
flat angles P-C4'-P energy: -46.750
tors. eta vs tors. theta energy: -104.984
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -1164.145692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.145692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.841385 (E_RNA)
where:
Base-Base interactions energy: -797.352
where: short stacking energy: -361.322
Base-Backbone interact. energy: -1.783
local terms energy: -365.706981
where:
bonds (distance) C4'-P energy: -67.722
bonds (distance) P-C4' energy: -57.312
flat angles C4'-P-C4' energy: -85.017
flat angles P-C4'-P energy: -46.144
tors. eta vs tors. theta energy: -109.512
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: 3, replica: 9
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -1188.140363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.140363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.846091 (E_RNA)
where:
Base-Base interactions energy: -842.203
where: short stacking energy: -366.331
Base-Backbone interact. energy: 3.274
local terms energy: -349.917583
where:
bonds (distance) C4'-P energy: -59.935
bonds (distance) P-C4' energy: -72.221
flat angles C4'-P-C4' energy: -74.342
flat angles P-C4'-P energy: -44.567
tors. eta vs tors. theta energy: -98.852
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: 4, replica: 10
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -1074.081733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.081733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.625796 (E_RNA)
where:
Base-Base interactions energy: -754.498
where: short stacking energy: -310.163
Base-Backbone interact. energy: -1.636
local terms energy: -318.491827
where:
bonds (distance) C4'-P energy: -64.695
bonds (distance) P-C4' energy: -68.127
flat angles C4'-P-C4' energy: -65.704
flat angles P-C4'-P energy: -36.977
tors. eta vs tors. theta energy: -82.989
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: 5, replica: 2
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -1067.394106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.394106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.883208 (E_RNA)
where:
Base-Base interactions energy: -737.219
where: short stacking energy: -324.207
Base-Backbone interact. energy: -1.088
local terms energy: -329.575872
where:
bonds (distance) C4'-P energy: -69.572
bonds (distance) P-C4' energy: -61.286
flat angles C4'-P-C4' energy: -71.126
flat angles P-C4'-P energy: -41.693
tors. eta vs tors. theta energy: -85.898
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: 6, replica: 7
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -963.400225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.400225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.264943 (E_RNA)
where:
Base-Base interactions energy: -660.565
where: short stacking energy: -276.198
Base-Backbone interact. energy: -1.827
local terms energy: -301.873174
where:
bonds (distance) C4'-P energy: -66.328
bonds (distance) P-C4' energy: -54.019
flat angles C4'-P-C4' energy: -69.440
flat angles P-C4'-P energy: -44.909
tors. eta vs tors. theta energy: -67.178
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: 7, replica: 6
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -852.458961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.458961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.413130 (E_RNA)
where:
Base-Base interactions energy: -560.398
where: short stacking energy: -256.250
Base-Backbone interact. energy: -0.699
local terms energy: -292.316308
where:
bonds (distance) C4'-P energy: -59.952
bonds (distance) P-C4' energy: -48.921
flat angles C4'-P-C4' energy: -65.561
flat angles P-C4'-P energy: -48.216
tors. eta vs tors. theta energy: -69.666
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: 8, replica: 5
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -811.513574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.513574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.988836 (E_RNA)
where:
Base-Base interactions energy: -536.042
where: short stacking energy: -217.866
Base-Backbone interact. energy: 3.569
local terms energy: -279.515744
where:
bonds (distance) C4'-P energy: -60.698
bonds (distance) P-C4' energy: -67.093
flat angles C4'-P-C4' energy: -58.034
flat angles P-C4'-P energy: -48.029
tors. eta vs tors. theta energy: -45.661
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -825.043425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.043425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.375069 (E_RNA)
where:
Base-Base interactions energy: -546.759
where: short stacking energy: -214.822
Base-Backbone interact. energy: -2.139
local terms energy: -277.476129
where:
bonds (distance) C4'-P energy: -61.466
bonds (distance) P-C4' energy: -56.002
flat angles C4'-P-C4' energy: -60.319
flat angles P-C4'-P energy: -50.823
tors. eta vs tors. theta energy: -48.866
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -708.880945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.880945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.818972 (E_RNA)
where:
Base-Base interactions energy: -491.509
where: short stacking energy: -191.182
Base-Backbone interact. energy: -3.477
local terms energy: -217.832789
where:
bonds (distance) C4'-P energy: -34.616
bonds (distance) P-C4' energy: -55.378
flat angles C4'-P-C4' energy: -60.388
flat angles P-C4'-P energy: -24.100
tors. eta vs tors. theta energy: -43.351
Dist. restrs. and SS energy: 3.938 (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: 4
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -1207.368647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.368647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.652152 (E_RNA)
where:
Base-Base interactions energy: -841.413
where: short stacking energy: -366.927
Base-Backbone interact. energy: 3.450
local terms energy: -369.689195
where:
bonds (distance) C4'-P energy: -69.863
bonds (distance) P-C4' energy: -71.906
flat angles C4'-P-C4' energy: -75.473
flat angles P-C4'-P energy: -49.945
tors. eta vs tors. theta energy: -102.503
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -1200.871446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.871446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.489908 (E_RNA)
where:
Base-Base interactions energy: -840.143
where: short stacking energy: -339.927
Base-Backbone interact. energy: 0.606
local terms energy: -361.953162
where:
bonds (distance) C4'-P energy: -58.839
bonds (distance) P-C4' energy: -76.584
flat angles C4'-P-C4' energy: -73.621
flat angles P-C4'-P energy: -54.228
tors. eta vs tors. theta energy: -98.682
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -1143.522366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.522366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.215058 (E_RNA)
where:
Base-Base interactions energy: -767.820
where: short stacking energy: -336.947
Base-Backbone interact. energy: -0.245
local terms energy: -376.150302
where:
bonds (distance) C4'-P energy: -72.587
bonds (distance) P-C4' energy: -68.910
flat angles C4'-P-C4' energy: -74.325
flat angles P-C4'-P energy: -45.630
tors. eta vs tors. theta energy: -114.698
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: 4, replica: 10
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -1094.308168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.308168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.585681 (E_RNA)
where:
Base-Base interactions energy: -742.725
where: short stacking energy: -326.968
Base-Backbone interact. energy: -0.131
local terms energy: -351.730224
where:
bonds (distance) C4'-P energy: -75.694
bonds (distance) P-C4' energy: -66.514
flat angles C4'-P-C4' energy: -72.981
flat angles P-C4'-P energy: -50.457
tors. eta vs tors. theta energy: -86.084
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: 2
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -1027.556196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.556196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.580462 (E_RNA)
where:
Base-Base interactions energy: -692.686
where: short stacking energy: -311.917
Base-Backbone interact. energy: -0.189
local terms energy: -335.705639
where:
bonds (distance) C4'-P energy: -62.987
bonds (distance) P-C4' energy: -62.740
flat angles C4'-P-C4' energy: -71.112
flat angles P-C4'-P energy: -52.179
tors. eta vs tors. theta energy: -86.688
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: 7
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -961.111978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.111978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.481291 (E_RNA)
where:
Base-Base interactions energy: -670.570
where: short stacking energy: -265.705
Base-Backbone interact. energy: 1.829
local terms energy: -292.740256
where:
bonds (distance) C4'-P energy: -52.956
bonds (distance) P-C4' energy: -77.433
flat angles C4'-P-C4' energy: -61.805
flat angles P-C4'-P energy: -36.213
tors. eta vs tors. theta energy: -64.335
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -895.730618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.730618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.013669 (E_RNA)
where:
Base-Base interactions energy: -613.682
where: short stacking energy: -239.689
Base-Backbone interact. energy: -0.929
local terms energy: -282.402961
where:
bonds (distance) C4'-P energy: -52.154
bonds (distance) P-C4' energy: -54.471
flat angles C4'-P-C4' energy: -73.932
flat angles P-C4'-P energy: -45.587
tors. eta vs tors. theta energy: -56.259
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -793.548745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.548745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.231026 (E_RNA)
where:
Base-Base interactions energy: -524.222
where: short stacking energy: -216.385
Base-Backbone interact. energy: -0.717
local terms energy: -269.292055
where:
bonds (distance) C4'-P energy: -57.047
bonds (distance) P-C4' energy: -63.082
flat angles C4'-P-C4' energy: -59.005
flat angles P-C4'-P energy: -38.227
tors. eta vs tors. theta energy: -51.932
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -793.801838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.801838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.466789 (E_RNA)
where:
Base-Base interactions energy: -532.738
where: short stacking energy: -231.019
Base-Backbone interact. energy: -2.397
local terms energy: -259.331410
where:
bonds (distance) C4'-P energy: -55.081
bonds (distance) P-C4' energy: -50.676
flat angles C4'-P-C4' energy: -56.850
flat angles P-C4'-P energy: -41.620
tors. eta vs tors. theta energy: -55.105
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: 10, replica: 8
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -772.036636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.036636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.357289 (E_RNA)
where:
Base-Base interactions energy: -516.428
where: short stacking energy: -219.209
Base-Backbone interact. energy: -0.854
local terms energy: -255.075488
where:
bonds (distance) C4'-P energy: -56.848
bonds (distance) P-C4' energy: -58.686
flat angles C4'-P-C4' energy: -50.542
flat angles P-C4'-P energy: -39.368
tors. eta vs tors. theta energy: -49.632
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: 1, replica: 9
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -1227.451436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.451436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.352705 (E_RNA)
where:
Base-Base interactions energy: -858.609
where: short stacking energy: -363.318
Base-Backbone interact. energy: -1.568
local terms energy: -368.176235
where:
bonds (distance) C4'-P energy: -62.008
bonds (distance) P-C4' energy: -63.673
flat angles C4'-P-C4' energy: -78.562
flat angles P-C4'-P energy: -57.409
tors. eta vs tors. theta energy: -106.524
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -1192.029805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.029805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.205250 (E_RNA)
where:
Base-Base interactions energy: -837.454
where: short stacking energy: -339.429
Base-Backbone interact. energy: -0.995
local terms energy: -353.755711
where:
bonds (distance) C4'-P energy: -73.500
bonds (distance) P-C4' energy: -61.537
flat angles C4'-P-C4' energy: -74.241
flat angles P-C4'-P energy: -52.679
tors. eta vs tors. theta energy: -91.799
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -1137.008655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.008655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.213215 (E_RNA)
where:
Base-Base interactions energy: -772.605
where: short stacking energy: -366.612
Base-Backbone interact. energy: -1.027
local terms energy: -364.581975
where:
bonds (distance) C4'-P energy: -56.017
bonds (distance) P-C4' energy: -62.818
flat angles C4'-P-C4' energy: -80.923
flat angles P-C4'-P energy: -55.451
tors. eta vs tors. theta energy: -109.372
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: 4, replica: 10
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -1129.547394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.547394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.884858 (E_RNA)
where:
Base-Base interactions energy: -781.170
where: short stacking energy: -343.931
Base-Backbone interact. energy: -1.597
local terms energy: -347.117003
where:
bonds (distance) C4'-P energy: -53.814
bonds (distance) P-C4' energy: -62.850
flat angles C4'-P-C4' energy: -79.820
flat angles P-C4'-P energy: -56.308
tors. eta vs tors. theta energy: -94.326
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -1066.844225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.844225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.535900 (E_RNA)
where:
Base-Base interactions energy: -720.777
where: short stacking energy: -337.020
Base-Backbone interact. energy: 1.530
local terms energy: -348.289383
where:
bonds (distance) C4'-P energy: -67.840
bonds (distance) P-C4' energy: -61.939
flat angles C4'-P-C4' energy: -78.534
flat angles P-C4'-P energy: -46.087
tors. eta vs tors. theta energy: -93.891
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: 6, replica: 7
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -1010.115617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.115617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.684123 (E_RNA)
where:
Base-Base interactions energy: -684.657
where: short stacking energy: -290.520
Base-Backbone interact. energy: -3.329
local terms energy: -322.698296
where:
bonds (distance) C4'-P energy: -62.022
bonds (distance) P-C4' energy: -66.197
flat angles C4'-P-C4' energy: -70.057
flat angles P-C4'-P energy: -44.313
tors. eta vs tors. theta energy: -80.109
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: 7, replica: 6
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -874.431527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.431527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.047389 (E_RNA)
where:
Base-Base interactions energy: -601.651
where: short stacking energy: -250.230
Base-Backbone interact. energy: -1.094
local terms energy: -272.302352
where:
bonds (distance) C4'-P energy: -52.449
bonds (distance) P-C4' energy: -61.420
flat angles C4'-P-C4' energy: -60.926
flat angles P-C4'-P energy: -41.987
tors. eta vs tors. theta energy: -55.520
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -833.329875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.329875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.138987 (E_RNA)
where:
Base-Base interactions energy: -579.237
where: short stacking energy: -248.677
Base-Backbone interact. energy: 0.242
local terms energy: -255.143924
where:
bonds (distance) C4'-P energy: -47.408
bonds (distance) P-C4' energy: -53.104
flat angles C4'-P-C4' energy: -63.800
flat angles P-C4'-P energy: -39.260
tors. eta vs tors. theta energy: -51.573
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: 9, replica: 8
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -761.587116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.587116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.357252 (E_RNA)
where:
Base-Base interactions energy: -503.648
where: short stacking energy: -210.967
Base-Backbone interact. energy: 1.490
local terms energy: -260.198486
where:
bonds (distance) C4'-P energy: -52.005
bonds (distance) P-C4' energy: -56.452
flat angles C4'-P-C4' energy: -59.267
flat angles P-C4'-P energy: -42.343
tors. eta vs tors. theta energy: -50.131
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: 10, replica: 1
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -740.548685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.548685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.168736 (E_RNA)
where:
Base-Base interactions energy: -489.859
where: short stacking energy: -186.711
Base-Backbone interact. energy: 9.021
local terms energy: -260.329862
where:
bonds (distance) C4'-P energy: -65.901
bonds (distance) P-C4' energy: -62.145
flat angles C4'-P-C4' energy: -54.593
flat angles P-C4'-P energy: -35.659
tors. eta vs tors. theta energy: -42.031
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: 1, replica: 9
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -1234.318465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.318465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.911598 (E_RNA)
where:
Base-Base interactions energy: -857.839
where: short stacking energy: -360.181
Base-Backbone interact. energy: -1.326
local terms energy: -375.746567
where:
bonds (distance) C4'-P energy: -64.503
bonds (distance) P-C4' energy: -67.216
flat angles C4'-P-C4' energy: -78.304
flat angles P-C4'-P energy: -56.023
tors. eta vs tors. theta energy: -109.701
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: 4
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -1189.057901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.057901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.250388 (E_RNA)
where:
Base-Base interactions energy: -836.641
where: short stacking energy: -346.844
Base-Backbone interact. energy: 1.699
local terms energy: -354.308476
where:
bonds (distance) C4'-P energy: -73.311
bonds (distance) P-C4' energy: -67.209
flat angles C4'-P-C4' energy: -73.214
flat angles P-C4'-P energy: -47.015
tors. eta vs tors. theta energy: -93.559
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -1159.449331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.449331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.787256 (E_RNA)
where:
Base-Base interactions energy: -787.874
where: short stacking energy: -365.567
Base-Backbone interact. energy: -0.330
local terms energy: -371.583627
where:
bonds (distance) C4'-P energy: -61.899
bonds (distance) P-C4' energy: -67.101
flat angles C4'-P-C4' energy: -77.744
flat angles P-C4'-P energy: -49.055
tors. eta vs tors. theta energy: -115.784
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: 4, replica: 10
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -1097.302638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.302638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.660679 (E_RNA)
where:
Base-Base interactions energy: -747.800
where: short stacking energy: -330.856
Base-Backbone interact. energy: 0.030
local terms energy: -349.890349
where:
bonds (distance) C4'-P energy: -58.919
bonds (distance) P-C4' energy: -70.372
flat angles C4'-P-C4' energy: -77.950
flat angles P-C4'-P energy: -48.139
tors. eta vs tors. theta energy: -94.510
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -1090.786941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.786941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.175562 (E_RNA)
where:
Base-Base interactions energy: -742.471
where: short stacking energy: -345.493
Base-Backbone interact. energy: 0.006
local terms energy: -348.710603
where:
bonds (distance) C4'-P energy: -67.723
bonds (distance) P-C4' energy: -62.764
flat angles C4'-P-C4' energy: -70.480
flat angles P-C4'-P energy: -50.586
tors. eta vs tors. theta energy: -97.158
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -998.932236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.932236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.223958 (E_RNA)
where:
Base-Base interactions energy: -671.273
where: short stacking energy: -278.484
Base-Backbone interact. energy: -0.594
local terms energy: -327.357071
where:
bonds (distance) C4'-P energy: -69.322
bonds (distance) P-C4' energy: -68.740
flat angles C4'-P-C4' energy: -67.212
flat angles P-C4'-P energy: -47.207
tors. eta vs tors. theta energy: -74.876
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -921.703266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.703266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.336189 (E_RNA)
where:
Base-Base interactions energy: -617.514
where: short stacking energy: -257.985
Base-Backbone interact. energy: -0.295
local terms energy: -304.526950
where:
bonds (distance) C4'-P energy: -58.253
bonds (distance) P-C4' energy: -57.365
flat angles C4'-P-C4' energy: -71.298
flat angles P-C4'-P energy: -45.230
tors. eta vs tors. theta energy: -72.380
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -820.582544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.582544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.408468 (E_RNA)
where:
Base-Base interactions energy: -543.479
where: short stacking energy: -229.055
Base-Backbone interact. energy: 1.753
local terms energy: -279.682671
where:
bonds (distance) C4'-P energy: -63.720
bonds (distance) P-C4' energy: -60.446
flat angles C4'-P-C4' energy: -58.223
flat angles P-C4'-P energy: -43.727
tors. eta vs tors. theta energy: -53.566
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -741.206580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.206580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.918311 (E_RNA)
where:
Base-Base interactions energy: -496.255
where: short stacking energy: -199.836
Base-Backbone interact. energy: 0.342
local terms energy: -246.005832
where:
bonds (distance) C4'-P energy: -59.266
bonds (distance) P-C4' energy: -58.356
flat angles C4'-P-C4' energy: -51.099
flat angles P-C4'-P energy: -38.039
tors. eta vs tors. theta energy: -39.246
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: 10, replica: 1
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -755.739956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.739956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.176861 (E_RNA)
where:
Base-Base interactions energy: -509.135
where: short stacking energy: -227.211
Base-Backbone interact. energy: 0.084
local terms energy: -248.126349
where:
bonds (distance) C4'-P energy: -43.135
bonds (distance) P-C4' energy: -56.358
flat angles C4'-P-C4' energy: -59.695
flat angles P-C4'-P energy: -45.439
tors. eta vs tors. theta energy: -43.499
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -1222.689688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.689688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.835498 (E_RNA)
where:
Base-Base interactions energy: -856.676
where: short stacking energy: -346.674
Base-Backbone interact. energy: -1.149
local terms energy: -365.010576
where:
bonds (distance) C4'-P energy: -65.577
bonds (distance) P-C4' energy: -71.071
flat angles C4'-P-C4' energy: -75.461
flat angles P-C4'-P energy: -48.380
tors. eta vs tors. theta energy: -104.521
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -1178.413358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.413358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.722147 (E_RNA)
where:
Base-Base interactions energy: -813.444
where: short stacking energy: -350.162
Base-Backbone interact. energy: -1.222
local terms energy: -364.056540
where:
bonds (distance) C4'-P energy: -74.492
bonds (distance) P-C4' energy: -54.726
flat angles C4'-P-C4' energy: -79.699
flat angles P-C4'-P energy: -55.309
tors. eta vs tors. theta energy: -99.830
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -1120.898705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.898705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.164900 (E_RNA)
where:
Base-Base interactions energy: -787.768
where: short stacking energy: -331.306
Base-Backbone interact. energy: -1.425
local terms energy: -331.971630
where:
bonds (distance) C4'-P energy: -63.844
bonds (distance) P-C4' energy: -55.688
flat angles C4'-P-C4' energy: -72.433
flat angles P-C4'-P energy: -43.482
tors. eta vs tors. theta energy: -96.525
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: 3
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -1100.653116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.653116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.929551 (E_RNA)
where:
Base-Base interactions energy: -742.233
where: short stacking energy: -343.648
Base-Backbone interact. energy: 0.326
local terms energy: -359.022483
where:
bonds (distance) C4'-P energy: -62.202
bonds (distance) P-C4' energy: -68.915
flat angles C4'-P-C4' energy: -71.062
flat angles P-C4'-P energy: -49.440
tors. eta vs tors. theta energy: -107.403
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: 5, replica: 2
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -1049.741929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.741929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.091999 (E_RNA)
where:
Base-Base interactions energy: -704.093
where: short stacking energy: -318.109
Base-Backbone interact. energy: -0.986
local terms energy: -345.012852
where:
bonds (distance) C4'-P energy: -63.683
bonds (distance) P-C4' energy: -70.164
flat angles C4'-P-C4' energy: -75.013
flat angles P-C4'-P energy: -42.698
tors. eta vs tors. theta energy: -93.455
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -978.395597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.395597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.359783 (E_RNA)
where:
Base-Base interactions energy: -671.055
where: short stacking energy: -304.039
Base-Backbone interact. energy: -0.920
local terms energy: -307.384924
where:
bonds (distance) C4'-P energy: -49.168
bonds (distance) P-C4' energy: -56.784
flat angles C4'-P-C4' energy: -74.973
flat angles P-C4'-P energy: -49.035
tors. eta vs tors. theta energy: -77.424
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: 7, replica: 6
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -933.320710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.320710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.319332 (E_RNA)
where:
Base-Base interactions energy: -644.584
where: short stacking energy: -276.221
Base-Backbone interact. energy: 0.490
local terms energy: -290.224988
where:
bonds (distance) C4'-P energy: -65.174
bonds (distance) P-C4' energy: -59.412
flat angles C4'-P-C4' energy: -63.324
flat angles P-C4'-P energy: -31.250
tors. eta vs tors. theta energy: -71.064
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: 8, replica: 5
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -839.035325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.035325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.527636 (E_RNA)
where:
Base-Base interactions energy: -565.145
where: short stacking energy: -242.326
Base-Backbone interact. energy: 0.074
local terms energy: -274.456741
where:
bonds (distance) C4'-P energy: -58.855
bonds (distance) P-C4' energy: -49.871
flat angles C4'-P-C4' energy: -68.999
flat angles P-C4'-P energy: -34.738
tors. eta vs tors. theta energy: -61.993
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -775.983324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.983324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.937062 (E_RNA)
where:
Base-Base interactions energy: -516.281
where: short stacking energy: -211.274
Base-Backbone interact. energy: -0.311
local terms energy: -260.345644
where:
bonds (distance) C4'-P energy: -58.691
bonds (distance) P-C4' energy: -59.099
flat angles C4'-P-C4' energy: -55.849
flat angles P-C4'-P energy: -38.576
tors. eta vs tors. theta energy: -48.131
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: 10, replica: 8
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -720.682856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.682856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.533699 (E_RNA)
where:
Base-Base interactions energy: -489.774
where: short stacking energy: -200.095
Base-Backbone interact. energy: -0.974
local terms energy: -230.785331
where:
bonds (distance) C4'-P energy: -53.975
bonds (distance) P-C4' energy: -58.534
flat angles C4'-P-C4' energy: -54.826
flat angles P-C4'-P energy: -32.418
tors. eta vs tors. theta energy: -31.034
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -1216.360474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.360474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.256900 (E_RNA)
where:
Base-Base interactions energy: -840.986
where: short stacking energy: -347.661
Base-Backbone interact. energy: -1.730
local terms energy: -374.541336
where:
bonds (distance) C4'-P energy: -68.491
bonds (distance) P-C4' energy: -78.220
flat angles C4'-P-C4' energy: -83.073
flat angles P-C4'-P energy: -44.294
tors. eta vs tors. theta energy: -100.463
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: 4
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -1189.948594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.948594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.708661 (E_RNA)
where:
Base-Base interactions energy: -836.352
where: short stacking energy: -349.477
Base-Backbone interact. energy: -1.106
local terms energy: -353.250363
where:
bonds (distance) C4'-P energy: -64.403
bonds (distance) P-C4' energy: -69.292
flat angles C4'-P-C4' energy: -75.654
flat angles P-C4'-P energy: -47.727
tors. eta vs tors. theta energy: -96.174
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: 10
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -1134.289201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.289201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.652961 (E_RNA)
where:
Base-Base interactions energy: -785.444
where: short stacking energy: -340.483
Base-Backbone interact. energy: -0.424
local terms energy: -348.785761
where:
bonds (distance) C4'-P energy: -61.954
bonds (distance) P-C4' energy: -64.958
flat angles C4'-P-C4' energy: -81.768
flat angles P-C4'-P energy: -46.053
tors. eta vs tors. theta energy: -94.054
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -1101.860286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.860286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.223149 (E_RNA)
where:
Base-Base interactions energy: -748.955
where: short stacking energy: -350.785
Base-Backbone interact. energy: -0.153
local terms energy: -353.115279
where:
bonds (distance) C4'-P energy: -64.588
bonds (distance) P-C4' energy: -67.167
flat angles C4'-P-C4' energy: -69.285
flat angles P-C4'-P energy: -45.965
tors. eta vs tors. theta energy: -106.109
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -1064.165922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.165922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.667809 (E_RNA)
where:
Base-Base interactions energy: -705.262
where: short stacking energy: -301.642
Base-Backbone interact. energy: 1.862
local terms energy: -361.267786
where:
bonds (distance) C4'-P energy: -70.012
bonds (distance) P-C4' energy: -73.394
flat angles C4'-P-C4' energy: -76.466
flat angles P-C4'-P energy: -49.925
tors. eta vs tors. theta energy: -91.471
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -1011.868563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.868563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.192414 (E_RNA)
where:
Base-Base interactions energy: -680.275
where: short stacking energy: -307.153
Base-Backbone interact. energy: -1.124
local terms energy: -331.793137
where:
bonds (distance) C4'-P energy: -51.415
bonds (distance) P-C4' energy: -67.595
flat angles C4'-P-C4' energy: -70.992
flat angles P-C4'-P energy: -52.582
tors. eta vs tors. theta energy: -89.209
Dist. restrs. and SS energy: 1.324 (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: 6
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -908.950376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.950376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.735185 (E_RNA)
where:
Base-Base interactions energy: -632.128
where: short stacking energy: -271.168
Base-Backbone interact. energy: -0.822
local terms energy: -276.784919
where:
bonds (distance) C4'-P energy: -56.337
bonds (distance) P-C4' energy: -51.249
flat angles C4'-P-C4' energy: -70.884
flat angles P-C4'-P energy: -28.339
tors. eta vs tors. theta energy: -69.976
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: 8, replica: 1
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -844.462249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.462249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.018082 (E_RNA)
where:
Base-Base interactions energy: -571.769
where: short stacking energy: -255.778
Base-Backbone interact. energy: -0.341
local terms energy: -272.908399
where:
bonds (distance) C4'-P energy: -53.956
bonds (distance) P-C4' energy: -54.113
flat angles C4'-P-C4' energy: -63.277
flat angles P-C4'-P energy: -43.972
tors. eta vs tors. theta energy: -57.590
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: 9, replica: 5
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -756.535767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.535767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.910673 (E_RNA)
where:
Base-Base interactions energy: -502.995
where: short stacking energy: -196.064
Base-Backbone interact. energy: -0.688
local terms energy: -253.227526
where:
bonds (distance) C4'-P energy: -66.752
bonds (distance) P-C4' energy: -58.639
flat angles C4'-P-C4' energy: -51.665
flat angles P-C4'-P energy: -39.441
tors. eta vs tors. theta energy: -36.730
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: 10, replica: 8
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -758.489897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.489897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.259062 (E_RNA)
where:
Base-Base interactions energy: -517.651
where: short stacking energy: -211.622
Base-Backbone interact. energy: 1.369
local terms energy: -243.977048
where:
bonds (distance) C4'-P energy: -50.021
bonds (distance) P-C4' energy: -65.487
flat angles C4'-P-C4' energy: -58.748
flat angles P-C4'-P energy: -26.640
tors. eta vs tors. theta energy: -43.081
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -1211.954779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.954779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.267733 (E_RNA)
where:
Base-Base interactions energy: -838.246
where: short stacking energy: -361.774
Base-Backbone interact. energy: -1.783
local terms energy: -372.238856
where:
bonds (distance) C4'-P energy: -67.053
bonds (distance) P-C4' energy: -72.275
flat angles C4'-P-C4' energy: -74.042
flat angles P-C4'-P energy: -51.359
tors. eta vs tors. theta energy: -107.509
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -1212.009512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.009512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.830357 (E_RNA)
where:
Base-Base interactions energy: -841.281
where: short stacking energy: -361.046
Base-Backbone interact. energy: -3.154
local terms energy: -368.395043
where:
bonds (distance) C4'-P energy: -55.563
bonds (distance) P-C4' energy: -66.370
flat angles C4'-P-C4' energy: -84.891
flat angles P-C4'-P energy: -49.674
tors. eta vs tors. theta energy: -111.897
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -1135.964868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.964868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.613060 (E_RNA)
where:
Base-Base interactions energy: -788.474
where: short stacking energy: -357.489
Base-Backbone interact. energy: -0.433
local terms energy: -347.706400
where:
bonds (distance) C4'-P energy: -61.962
bonds (distance) P-C4' energy: -61.117
flat angles C4'-P-C4' energy: -79.060
flat angles P-C4'-P energy: -45.828
tors. eta vs tors. theta energy: -99.738
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -1111.479152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.479152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.511271 (E_RNA)
where:
Base-Base interactions energy: -753.925
where: short stacking energy: -349.585
Base-Backbone interact. energy: -0.993
local terms energy: -357.593176
where:
bonds (distance) C4'-P energy: -63.261
bonds (distance) P-C4' energy: -66.649
flat angles C4'-P-C4' energy: -73.372
flat angles P-C4'-P energy: -53.404
tors. eta vs tors. theta energy: -100.907
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: 5, replica: 2
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -1068.831345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.831345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.137005 (E_RNA)
where:
Base-Base interactions energy: -726.949
where: short stacking energy: -337.537
Base-Backbone interact. energy: -1.417
local terms energy: -340.770721
where:
bonds (distance) C4'-P energy: -57.696
bonds (distance) P-C4' energy: -59.388
flat angles C4'-P-C4' energy: -73.002
flat angles P-C4'-P energy: -46.613
tors. eta vs tors. theta energy: -104.071
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -986.602896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.602896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.657247 (E_RNA)
where:
Base-Base interactions energy: -678.876
where: short stacking energy: -286.997
Base-Backbone interact. energy: -0.396
local terms energy: -308.385288
where:
bonds (distance) C4'-P energy: -58.224
bonds (distance) P-C4' energy: -66.563
flat angles C4'-P-C4' energy: -66.255
flat angles P-C4'-P energy: -35.260
tors. eta vs tors. theta energy: -82.084
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -925.900618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.900618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.470373 (E_RNA)
where:
Base-Base interactions energy: -631.097
where: short stacking energy: -262.450
Base-Backbone interact. energy: -1.414
local terms energy: -293.960099
where:
bonds (distance) C4'-P energy: -63.483
bonds (distance) P-C4' energy: -64.850
flat angles C4'-P-C4' energy: -60.434
flat angles P-C4'-P energy: -37.165
tors. eta vs tors. theta energy: -68.027
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: 8, replica: 1
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -824.964039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.964039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.510565 (E_RNA)
where:
Base-Base interactions energy: -562.319
where: short stacking energy: -229.950
Base-Backbone interact. energy: -0.642
local terms energy: -262.549361
where:
bonds (distance) C4'-P energy: -54.041
bonds (distance) P-C4' energy: -60.038
flat angles C4'-P-C4' energy: -65.856
flat angles P-C4'-P energy: -33.284
tors. eta vs tors. theta energy: -49.330
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: 9, replica: 8
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -782.255359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.255359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.851609 (E_RNA)
where:
Base-Base interactions energy: -520.943
where: short stacking energy: -223.248
Base-Backbone interact. energy: 0.345
local terms energy: -262.252867
where:
bonds (distance) C4'-P energy: -58.525
bonds (distance) P-C4' energy: -65.715
flat angles C4'-P-C4' energy: -63.198
flat angles P-C4'-P energy: -32.990
tors. eta vs tors. theta energy: -41.825
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -722.153787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.153787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.799765 (E_RNA)
where:
Base-Base interactions energy: -461.576
where: short stacking energy: -199.963
Base-Backbone interact. energy: 0.123
local terms energy: -262.347286
where:
bonds (distance) C4'-P energy: -59.858
bonds (distance) P-C4' energy: -58.156
flat angles C4'-P-C4' energy: -64.582
flat angles P-C4'-P energy: -32.472
tors. eta vs tors. theta energy: -47.279
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: 1, replica: 4
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -1212.514816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.514816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.015768 (E_RNA)
where:
Base-Base interactions energy: -845.115
where: short stacking energy: -357.039
Base-Backbone interact. energy: -0.973
local terms energy: -366.927759
where:
bonds (distance) C4'-P energy: -65.628
bonds (distance) P-C4' energy: -73.422
flat angles C4'-P-C4' energy: -77.050
flat angles P-C4'-P energy: -45.902
tors. eta vs tors. theta energy: -104.926
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -1207.576921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.576921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.881218 (E_RNA)
where:
Base-Base interactions energy: -830.734
where: short stacking energy: -348.426
Base-Backbone interact. energy: 2.175
local terms energy: -379.321517
where:
bonds (distance) C4'-P energy: -59.273
bonds (distance) P-C4' energy: -70.408
flat angles C4'-P-C4' energy: -83.051
flat angles P-C4'-P energy: -57.615
tors. eta vs tors. theta energy: -108.975
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -1129.201112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.201112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.233278 (E_RNA)
where:
Base-Base interactions energy: -781.289
where: short stacking energy: -337.577
Base-Backbone interact. energy: 0.711
local terms energy: -349.655255
where:
bonds (distance) C4'-P energy: -57.040
bonds (distance) P-C4' energy: -74.664
flat angles C4'-P-C4' energy: -74.626
flat angles P-C4'-P energy: -46.081
tors. eta vs tors. theta energy: -97.245
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: 4, replica: 3
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -1099.267929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.267929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.942895 (E_RNA)
where:
Base-Base interactions energy: -744.960
where: short stacking energy: -327.450
Base-Backbone interact. energy: -1.314
local terms energy: -353.668972
where:
bonds (distance) C4'-P energy: -60.929
bonds (distance) P-C4' energy: -76.250
flat angles C4'-P-C4' energy: -70.002
flat angles P-C4'-P energy: -47.637
tors. eta vs tors. theta energy: -98.852
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: 2
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -1061.733495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.733495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.176151 (E_RNA)
where:
Base-Base interactions energy: -726.869
where: short stacking energy: -327.711
Base-Backbone interact. energy: 0.474
local terms energy: -336.781208
where:
bonds (distance) C4'-P energy: -59.180
bonds (distance) P-C4' energy: -71.140
flat angles C4'-P-C4' energy: -68.166
flat angles P-C4'-P energy: -48.682
tors. eta vs tors. theta energy: -89.613
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -928.174044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.174044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.805972 (E_RNA)
where:
Base-Base interactions energy: -634.504
where: short stacking energy: -275.195
Base-Backbone interact. energy: 0.501
local terms energy: -294.802283
where:
bonds (distance) C4'-P energy: -53.304
bonds (distance) P-C4' energy: -56.170
flat angles C4'-P-C4' energy: -64.368
flat angles P-C4'-P energy: -49.457
tors. eta vs tors. theta energy: -71.504
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: 7
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -955.180021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.180021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.032352 (E_RNA)
where:
Base-Base interactions energy: -668.367
where: short stacking energy: -292.413
Base-Backbone interact. energy: -0.174
local terms energy: -288.491091
where:
bonds (distance) C4'-P energy: -48.277
bonds (distance) P-C4' energy: -50.904
flat angles C4'-P-C4' energy: -68.969
flat angles P-C4'-P energy: -41.103
tors. eta vs tors. theta energy: -79.238
Dist. restrs. and SS energy: 1.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -796.401606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.401606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.982173 (E_RNA)
where:
Base-Base interactions energy: -524.328
where: short stacking energy: -218.818
Base-Backbone interact. energy: 0.984
local terms energy: -273.638061
where:
bonds (distance) C4'-P energy: -67.993
bonds (distance) P-C4' energy: -61.779
flat angles C4'-P-C4' energy: -59.366
flat angles P-C4'-P energy: -38.008
tors. eta vs tors. theta energy: -46.492
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -831.509751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.509751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.250891 (E_RNA)
where:
Base-Base interactions energy: -567.831
where: short stacking energy: -222.762
Base-Backbone interact. energy: -0.363
local terms energy: -264.057202
where:
bonds (distance) C4'-P energy: -59.160
bonds (distance) P-C4' energy: -51.028
flat angles C4'-P-C4' energy: -61.771
flat angles P-C4'-P energy: -43.812
tors. eta vs tors. theta energy: -48.286
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: 10, replica: 5
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -735.844656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.844656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.547079 (E_RNA)
where:
Base-Base interactions energy: -496.951
where: short stacking energy: -225.009
Base-Backbone interact. energy: 1.952
local terms energy: -241.547886
where:
bonds (distance) C4'-P energy: -35.662
bonds (distance) P-C4' energy: -63.152
flat angles C4'-P-C4' energy: -57.782
flat angles P-C4'-P energy: -40.951
tors. eta vs tors. theta energy: -44.001
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -1227.005151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.005151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.158599 (E_RNA)
where:
Base-Base interactions energy: -855.783
where: short stacking energy: -360.998
Base-Backbone interact. energy: -1.997
local terms energy: -369.378699
where:
bonds (distance) C4'-P energy: -64.704
bonds (distance) P-C4' energy: -66.873
flat angles C4'-P-C4' energy: -89.075
flat angles P-C4'-P energy: -43.580
tors. eta vs tors. theta energy: -105.147
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -1208.544904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.544904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.997062 (E_RNA)
where:
Base-Base interactions energy: -832.428
where: short stacking energy: -338.538
Base-Backbone interact. energy: -0.992
local terms energy: -375.577027
where:
bonds (distance) C4'-P energy: -69.324
bonds (distance) P-C4' energy: -71.452
flat angles C4'-P-C4' energy: -76.439
flat angles P-C4'-P energy: -57.306
tors. eta vs tors. theta energy: -101.055
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -1121.785771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.785771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.138919 (E_RNA)
where:
Base-Base interactions energy: -781.626
where: short stacking energy: -342.094
Base-Backbone interact. energy: -0.708
local terms energy: -339.804835
where:
bonds (distance) C4'-P energy: -49.517
bonds (distance) P-C4' energy: -61.849
flat angles C4'-P-C4' energy: -75.601
flat angles P-C4'-P energy: -49.724
tors. eta vs tors. theta energy: -103.114
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: 4, replica: 10
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -1118.174814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.174814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.364875 (E_RNA)
where:
Base-Base interactions energy: -773.324
where: short stacking energy: -338.613
Base-Backbone interact. energy: -0.941
local terms energy: -344.100496
where:
bonds (distance) C4'-P energy: -57.520
bonds (distance) P-C4' energy: -65.508
flat angles C4'-P-C4' energy: -75.987
flat angles P-C4'-P energy: -54.249
tors. eta vs tors. theta energy: -90.837
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -1064.501894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.501894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.720226 (E_RNA)
where:
Base-Base interactions energy: -734.306
where: short stacking energy: -314.132
Base-Backbone interact. energy: -0.655
local terms energy: -329.758928
where:
bonds (distance) C4'-P energy: -59.420
bonds (distance) P-C4' energy: -57.683
flat angles C4'-P-C4' energy: -74.712
flat angles P-C4'-P energy: -50.773
tors. eta vs tors. theta energy: -87.171
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -918.095572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.095572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.761841 (E_RNA)
where:
Base-Base interactions energy: -625.780
where: short stacking energy: -249.904
Base-Backbone interact. energy: -2.184
local terms energy: -290.797309
where:
bonds (distance) C4'-P energy: -51.523
bonds (distance) P-C4' energy: -66.312
flat angles C4'-P-C4' energy: -62.939
flat angles P-C4'-P energy: -43.629
tors. eta vs tors. theta energy: -66.394
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: 7, replica: 7
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -991.984621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.984621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.347773 (E_RNA)
where:
Base-Base interactions energy: -701.248
where: short stacking energy: -307.416
Base-Backbone interact. energy: -2.218
local terms energy: -289.881675
where:
bonds (distance) C4'-P energy: -44.678
bonds (distance) P-C4' energy: -53.376
flat angles C4'-P-C4' energy: -62.396
flat angles P-C4'-P energy: -39.972
tors. eta vs tors. theta energy: -89.460
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -819.767043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.767043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.985663 (E_RNA)
where:
Base-Base interactions energy: -536.444
where: short stacking energy: -228.784
Base-Backbone interact. energy: 1.570
local terms energy: -286.112005
where:
bonds (distance) C4'-P energy: -54.972
bonds (distance) P-C4' energy: -54.801
flat angles C4'-P-C4' energy: -67.010
flat angles P-C4'-P energy: -40.474
tors. eta vs tors. theta energy: -68.856
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: 9, replica: 1
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -767.106455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.106455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.260922 (E_RNA)
where:
Base-Base interactions energy: -497.654
where: short stacking energy: -210.705
Base-Backbone interact. energy: 0.591
local terms energy: -270.197803
where:
bonds (distance) C4'-P energy: -60.210
bonds (distance) P-C4' energy: -67.011
flat angles C4'-P-C4' energy: -55.385
flat angles P-C4'-P energy: -33.543
tors. eta vs tors. theta energy: -54.049
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -737.166892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.166892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.501686 (E_RNA)
where:
Base-Base interactions energy: -498.408
where: short stacking energy: -216.419
Base-Backbone interact. energy: 1.109
local terms energy: -242.203427
where:
bonds (distance) C4'-P energy: -57.620
bonds (distance) P-C4' energy: -50.916
flat angles C4'-P-C4' energy: -52.620
flat angles P-C4'-P energy: -33.823
tors. eta vs tors. theta energy: -47.224
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: 1, replica: 4
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -1209.629690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.629690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.865140 (E_RNA)
where:
Base-Base interactions energy: -851.802
where: short stacking energy: -357.175
Base-Backbone interact. energy: -1.478
local terms energy: -356.585134
where:
bonds (distance) C4'-P energy: -59.781
bonds (distance) P-C4' energy: -74.378
flat angles C4'-P-C4' energy: -77.201
flat angles P-C4'-P energy: -40.389
tors. eta vs tors. theta energy: -104.837
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -1195.341982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.341982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.563267 (E_RNA)
where:
Base-Base interactions energy: -831.199
where: short stacking energy: -351.826
Base-Backbone interact. energy: -0.203
local terms energy: -364.160654
where:
bonds (distance) C4'-P energy: -70.527
bonds (distance) P-C4' energy: -65.075
flat angles C4'-P-C4' energy: -77.827
flat angles P-C4'-P energy: -47.981
tors. eta vs tors. theta energy: -102.751
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -1146.268761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.268761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.527136 (E_RNA)
where:
Base-Base interactions energy: -777.833
where: short stacking energy: -355.389
Base-Backbone interact. energy: -1.212
local terms energy: -367.482650
where:
bonds (distance) C4'-P energy: -55.922
bonds (distance) P-C4' energy: -66.387
flat angles C4'-P-C4' energy: -78.542
flat angles P-C4'-P energy: -51.687
tors. eta vs tors. theta energy: -114.944
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -1117.122636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.122636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.126600 (E_RNA)
where:
Base-Base interactions energy: -764.681
where: short stacking energy: -337.575
Base-Backbone interact. energy: -1.484
local terms energy: -351.961495
where:
bonds (distance) C4'-P energy: -61.006
bonds (distance) P-C4' energy: -71.163
flat angles C4'-P-C4' energy: -72.734
flat angles P-C4'-P energy: -49.575
tors. eta vs tors. theta energy: -97.482
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: 5, replica: 2
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -1029.494611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.494611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.513581 (E_RNA)
where:
Base-Base interactions energy: -707.061
where: short stacking energy: -314.940
Base-Backbone interact. energy: -0.388
local terms energy: -323.065263
where:
bonds (distance) C4'-P energy: -56.650
bonds (distance) P-C4' energy: -64.676
flat angles C4'-P-C4' energy: -68.002
flat angles P-C4'-P energy: -49.469
tors. eta vs tors. theta energy: -84.269
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -998.482891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.482891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.288581 (E_RNA)
where:
Base-Base interactions energy: -678.221
where: short stacking energy: -290.095
Base-Backbone interact. energy: 0.594
local terms energy: -321.662550
where:
bonds (distance) C4'-P energy: -56.283
bonds (distance) P-C4' energy: -70.820
flat angles C4'-P-C4' energy: -67.319
flat angles P-C4'-P energy: -40.947
tors. eta vs tors. theta energy: -86.293
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: 7, replica: 6
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -993.070763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.070763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.300877 (E_RNA)
where:
Base-Base interactions energy: -682.256
where: short stacking energy: -289.900
Base-Backbone interact. energy: -0.535
local terms energy: -310.510129
where:
bonds (distance) C4'-P energy: -56.575
bonds (distance) P-C4' energy: -60.032
flat angles C4'-P-C4' energy: -75.696
flat angles P-C4'-P energy: -39.688
tors. eta vs tors. theta energy: -78.520
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -763.080077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.080077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.469927 (E_RNA)
where:
Base-Base interactions energy: -500.740
where: short stacking energy: -206.564
Base-Backbone interact. energy: -0.752
local terms energy: -261.977839
where:
bonds (distance) C4'-P energy: -49.479
bonds (distance) P-C4' energy: -62.547
flat angles C4'-P-C4' energy: -62.471
flat angles P-C4'-P energy: -43.456
tors. eta vs tors. theta energy: -44.025
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: 9, replica: 1
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -776.243893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.243893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.575857 (E_RNA)
where:
Base-Base interactions energy: -523.383
where: short stacking energy: -225.982
Base-Backbone interact. energy: 3.216
local terms energy: -256.409235
where:
bonds (distance) C4'-P energy: -58.158
bonds (distance) P-C4' energy: -46.123
flat angles C4'-P-C4' energy: -48.870
flat angles P-C4'-P energy: -42.789
tors. eta vs tors. theta energy: -60.469
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -740.460276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.460276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.097443 (E_RNA)
where:
Base-Base interactions energy: -503.816
where: short stacking energy: -211.797
Base-Backbone interact. energy: 4.460
local terms energy: -241.741261
where:
bonds (distance) C4'-P energy: -56.835
bonds (distance) P-C4' energy: -57.582
flat angles C4'-P-C4' energy: -53.233
flat angles P-C4'-P energy: -26.630
tors. eta vs tors. theta energy: -47.462
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -1223.825136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.825136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.419725 (E_RNA)
where:
Base-Base interactions energy: -851.373
where: short stacking energy: -352.041
Base-Backbone interact. energy: -2.041
local terms energy: -371.005902
where:
bonds (distance) C4'-P energy: -67.737
bonds (distance) P-C4' energy: -65.240
flat angles C4'-P-C4' energy: -79.230
flat angles P-C4'-P energy: -52.471
tors. eta vs tors. theta energy: -106.328
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: 2, replica: 4
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -1173.679173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.679173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.229635 (E_RNA)
where:
Base-Base interactions energy: -817.943
where: short stacking energy: -335.616
Base-Backbone interact. energy: -1.840
local terms energy: -354.446774
where:
bonds (distance) C4'-P energy: -61.383
bonds (distance) P-C4' energy: -66.723
flat angles C4'-P-C4' energy: -78.548
flat angles P-C4'-P energy: -50.217
tors. eta vs tors. theta energy: -97.576
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -1142.966435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.966435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.900951 (E_RNA)
where:
Base-Base interactions energy: -787.193
where: short stacking energy: -345.136
Base-Backbone interact. energy: -0.509
local terms energy: -356.198165
where:
bonds (distance) C4'-P energy: -63.959
bonds (distance) P-C4' energy: -70.038
flat angles C4'-P-C4' energy: -79.193
flat angles P-C4'-P energy: -43.198
tors. eta vs tors. theta energy: -99.810
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -1108.702635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.702635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.259051 (E_RNA)
where:
Base-Base interactions energy: -752.728
where: short stacking energy: -351.920
Base-Backbone interact. energy: -0.341
local terms energy: -356.189870
where:
bonds (distance) C4'-P energy: -60.666
bonds (distance) P-C4' energy: -59.812
flat angles C4'-P-C4' energy: -73.795
flat angles P-C4'-P energy: -59.105
tors. eta vs tors. theta energy: -102.811
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: 2
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -1039.913049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.913049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.288807 (E_RNA)
where:
Base-Base interactions energy: -703.774
where: short stacking energy: -309.954
Base-Backbone interact. energy: -1.672
local terms energy: -334.843506
where:
bonds (distance) C4'-P energy: -60.083
bonds (distance) P-C4' energy: -64.427
flat angles C4'-P-C4' energy: -71.178
flat angles P-C4'-P energy: -49.259
tors. eta vs tors. theta energy: -89.896
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: 7
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -989.092763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.092763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.115236 (E_RNA)
where:
Base-Base interactions energy: -690.846
where: short stacking energy: -289.996
Base-Backbone interact. energy: -0.825
local terms energy: -298.444508
where:
bonds (distance) C4'-P energy: -59.265
bonds (distance) P-C4' energy: -54.131
flat angles C4'-P-C4' energy: -63.624
flat angles P-C4'-P energy: -36.840
tors. eta vs tors. theta energy: -84.584
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: 7, replica: 6
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -950.768798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.768798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.183492 (E_RNA)
where:
Base-Base interactions energy: -650.129
where: short stacking energy: -273.471
Base-Backbone interact. energy: -0.152
local terms energy: -300.902443
where:
bonds (distance) C4'-P energy: -49.577
bonds (distance) P-C4' energy: -64.832
flat angles C4'-P-C4' energy: -67.871
flat angles P-C4'-P energy: -47.941
tors. eta vs tors. theta energy: -70.682
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: 8, replica: 8
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -802.772754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.772754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.269481 (E_RNA)
where:
Base-Base interactions energy: -553.667
where: short stacking energy: -249.142
Base-Backbone interact. energy: -1.291
local terms energy: -249.311623
where:
bonds (distance) C4'-P energy: -42.172
bonds (distance) P-C4' energy: -51.860
flat angles C4'-P-C4' energy: -72.911
flat angles P-C4'-P energy: -27.417
tors. eta vs tors. theta energy: -54.951
Dist. restrs. and SS energy: 1.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -762.380606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.380606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.639137 (E_RNA)
where:
Base-Base interactions energy: -517.778
where: short stacking energy: -206.836
Base-Backbone interact. energy: -0.375
local terms energy: -244.485467
where:
bonds (distance) C4'-P energy: -44.285
bonds (distance) P-C4' energy: -61.803
flat angles C4'-P-C4' energy: -65.071
flat angles P-C4'-P energy: -27.735
tors. eta vs tors. theta energy: -45.592
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -752.863272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.863272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.548192 (E_RNA)
where:
Base-Base interactions energy: -489.311
where: short stacking energy: -211.063
Base-Backbone interact. energy: 0.699
local terms energy: -265.936671
where:
bonds (distance) C4'-P energy: -54.230
bonds (distance) P-C4' energy: -57.014
flat angles C4'-P-C4' energy: -60.951
flat angles P-C4'-P energy: -38.579
tors. eta vs tors. theta energy: -55.163
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: 1, replica: 9
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -1226.059163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.059163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.686818 (E_RNA)
where:
Base-Base interactions energy: -852.107
where: short stacking energy: -367.243
Base-Backbone interact. energy: 1.285
local terms energy: -375.865218
where:
bonds (distance) C4'-P energy: -71.832
bonds (distance) P-C4' energy: -77.446
flat angles C4'-P-C4' energy: -75.927
flat angles P-C4'-P energy: -42.387
tors. eta vs tors. theta energy: -108.273
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -1202.863902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.863902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.137665 (E_RNA)
where:
Base-Base interactions energy: -824.661
where: short stacking energy: -347.140
Base-Backbone interact. energy: -0.450
local terms energy: -378.026824
where:
bonds (distance) C4'-P energy: -72.541
bonds (distance) P-C4' energy: -74.107
flat angles C4'-P-C4' energy: -83.097
flat angles P-C4'-P energy: -48.189
tors. eta vs tors. theta energy: -100.093
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: 10
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -1153.114586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.114586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.464510 (E_RNA)
where:
Base-Base interactions energy: -794.400
where: short stacking energy: -344.997
Base-Backbone interact. energy: 0.891
local terms energy: -359.955008
where:
bonds (distance) C4'-P energy: -56.758
bonds (distance) P-C4' energy: -66.335
flat angles C4'-P-C4' energy: -80.093
flat angles P-C4'-P energy: -56.069
tors. eta vs tors. theta energy: -100.700
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -1115.941957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.941957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.420591 (E_RNA)
where:
Base-Base interactions energy: -758.979
where: short stacking energy: -328.135
Base-Backbone interact. energy: 1.299
local terms energy: -358.740245
where:
bonds (distance) C4'-P energy: -67.558
bonds (distance) P-C4' energy: -63.572
flat angles C4'-P-C4' energy: -75.103
flat angles P-C4'-P energy: -47.826
tors. eta vs tors. theta energy: -104.681
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: 5, replica: 2
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -1057.281198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.281198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.869680 (E_RNA)
where:
Base-Base interactions energy: -719.116
where: short stacking energy: -318.300
Base-Backbone interact. energy: -1.521
local terms energy: -338.232313
where:
bonds (distance) C4'-P energy: -63.118
bonds (distance) P-C4' energy: -61.948
flat angles C4'-P-C4' energy: -69.642
flat angles P-C4'-P energy: -51.701
tors. eta vs tors. theta energy: -91.824
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -1006.545008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.545008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.126907 (E_RNA)
where:
Base-Base interactions energy: -682.531
where: short stacking energy: -308.949
Base-Backbone interact. energy: 1.392
local terms energy: -326.988347
where:
bonds (distance) C4'-P energy: -62.602
bonds (distance) P-C4' energy: -71.275
flat angles C4'-P-C4' energy: -66.712
flat angles P-C4'-P energy: -42.821
tors. eta vs tors. theta energy: -83.578
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: 7, replica: 6
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -894.503577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.503577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.041695 (E_RNA)
where:
Base-Base interactions energy: -611.559
where: short stacking energy: -262.459
Base-Backbone interact. energy: -0.573
local terms energy: -282.909654
where:
bonds (distance) C4'-P energy: -56.781
bonds (distance) P-C4' energy: -53.114
flat angles C4'-P-C4' energy: -77.474
flat angles P-C4'-P energy: -35.934
tors. eta vs tors. theta energy: -59.607
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: 8, replica: 5
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -805.309767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.309767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.423752 (E_RNA)
where:
Base-Base interactions energy: -515.457
where: short stacking energy: -230.230
Base-Backbone interact. energy: -1.608
local terms energy: -289.358703
where:
bonds (distance) C4'-P energy: -68.385
bonds (distance) P-C4' energy: -64.483
flat angles C4'-P-C4' energy: -52.222
flat angles P-C4'-P energy: -38.431
tors. eta vs tors. theta energy: -65.837
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -783.663999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.663999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.752635 (E_RNA)
where:
Base-Base interactions energy: -540.158
where: short stacking energy: -231.148
Base-Backbone interact. energy: 0.206
local terms energy: -244.800640
where:
bonds (distance) C4'-P energy: -46.966
bonds (distance) P-C4' energy: -53.998
flat angles C4'-P-C4' energy: -62.039
flat angles P-C4'-P energy: -35.664
tors. eta vs tors. theta energy: -46.134
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -763.696695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.696695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.302218 (E_RNA)
where:
Base-Base interactions energy: -507.443
where: short stacking energy: -209.564
Base-Backbone interact. energy: -2.238
local terms energy: -254.621248
where:
bonds (distance) C4'-P energy: -64.586
bonds (distance) P-C4' energy: -66.107
flat angles C4'-P-C4' energy: -56.738
flat angles P-C4'-P energy: -15.168
tors. eta vs tors. theta energy: -52.022
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: 1, replica: 4
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -1214.827887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.827887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.606956 (E_RNA)
where:
Base-Base interactions energy: -849.857
where: short stacking energy: -363.303
Base-Backbone interact. energy: -0.337
local terms energy: -365.413272
where:
bonds (distance) C4'-P energy: -69.654
bonds (distance) P-C4' energy: -63.288
flat angles C4'-P-C4' energy: -74.389
flat angles P-C4'-P energy: -53.582
tors. eta vs tors. theta energy: -104.501
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: 9
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -1174.733248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.733248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.109006 (E_RNA)
where:
Base-Base interactions energy: -818.353
where: short stacking energy: -337.156
Base-Backbone interact. energy: -1.292
local terms energy: -355.463857
where:
bonds (distance) C4'-P energy: -78.527
bonds (distance) P-C4' energy: -65.260
flat angles C4'-P-C4' energy: -73.074
flat angles P-C4'-P energy: -45.238
tors. eta vs tors. theta energy: -93.365
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -1122.918482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.918482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.443303 (E_RNA)
where:
Base-Base interactions energy: -768.749
where: short stacking energy: -338.498
Base-Backbone interact. energy: -0.392
local terms energy: -354.302690
where:
bonds (distance) C4'-P energy: -54.696
bonds (distance) P-C4' energy: -66.413
flat angles C4'-P-C4' energy: -79.652
flat angles P-C4'-P energy: -53.761
tors. eta vs tors. theta energy: -99.780
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: 4, replica: 10
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -1134.002627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.002627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.399981 (E_RNA)
where:
Base-Base interactions energy: -778.596
where: short stacking energy: -350.777
Base-Backbone interact. energy: 1.616
local terms energy: -357.420120
where:
bonds (distance) C4'-P energy: -64.500
bonds (distance) P-C4' energy: -70.914
flat angles C4'-P-C4' energy: -73.881
flat angles P-C4'-P energy: -49.681
tors. eta vs tors. theta energy: -98.444
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -1056.601484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.601484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.915929 (E_RNA)
where:
Base-Base interactions energy: -743.422
where: short stacking energy: -315.240
Base-Backbone interact. energy: -1.479
local terms energy: -312.015360
where:
bonds (distance) C4'-P energy: -43.133
bonds (distance) P-C4' energy: -65.493
flat angles C4'-P-C4' energy: -66.203
flat angles P-C4'-P energy: -41.603
tors. eta vs tors. theta energy: -95.583
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -990.683506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.683506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.699392 (E_RNA)
where:
Base-Base interactions energy: -698.569
where: short stacking energy: -315.381
Base-Backbone interact. energy: -1.715
local terms energy: -291.415632
where:
bonds (distance) C4'-P energy: -46.259
bonds (distance) P-C4' energy: -69.359
flat angles C4'-P-C4' energy: -66.586
flat angles P-C4'-P energy: -25.991
tors. eta vs tors. theta energy: -83.221
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. 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: 1.200000
Total energy: -887.353762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.353762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.635381 (E_RNA)
where:
Base-Base interactions energy: -585.834
where: short stacking energy: -262.410
Base-Backbone interact. energy: 1.915
local terms energy: -304.716533
where:
bonds (distance) C4'-P energy: -61.622
bonds (distance) P-C4' energy: -63.339
flat angles C4'-P-C4' energy: -73.463
flat angles P-C4'-P energy: -37.944
tors. eta vs tors. theta energy: -68.349
Dist. restrs. and SS energy: 1.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -808.929600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.929600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.526955 (E_RNA)
where:
Base-Base interactions energy: -532.431
where: short stacking energy: -231.709
Base-Backbone interact. energy: -3.312
local terms energy: -273.784393
where:
bonds (distance) C4'-P energy: -68.128
bonds (distance) P-C4' energy: -59.116
flat angles C4'-P-C4' energy: -64.287
flat angles P-C4'-P energy: -39.228
tors. eta vs tors. theta energy: -43.025
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -772.287778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.287778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.224864 (E_RNA)
where:
Base-Base interactions energy: -512.725
where: short stacking energy: -216.901
Base-Backbone interact. energy: -2.145
local terms energy: -258.354421
where:
bonds (distance) C4'-P energy: -52.349
bonds (distance) P-C4' energy: -62.159
flat angles C4'-P-C4' energy: -57.028
flat angles P-C4'-P energy: -41.590
tors. eta vs tors. theta energy: -45.228
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -730.782263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.782263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.499615 (E_RNA)
where:
Base-Base interactions energy: -502.141
where: short stacking energy: -215.556
Base-Backbone interact. energy: 0.780
local terms energy: -231.138366
where:
bonds (distance) C4'-P energy: -50.870
bonds (distance) P-C4' energy: -46.163
flat angles C4'-P-C4' energy: -57.715
flat angles P-C4'-P energy: -31.217
tors. eta vs tors. theta energy: -45.174
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: 1, replica: 4
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -1232.716525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.716525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.267075 (E_RNA)
where:
Base-Base interactions energy: -853.444
where: short stacking energy: -355.555
Base-Backbone interact. energy: -1.425
local terms energy: -378.398529
where:
bonds (distance) C4'-P energy: -71.025
bonds (distance) P-C4' energy: -74.339
flat angles C4'-P-C4' energy: -70.838
flat angles P-C4'-P energy: -54.868
tors. eta vs tors. theta energy: -107.328
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -1188.884533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.884533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.275592 (E_RNA)
where:
Base-Base interactions energy: -819.961
where: short stacking energy: -343.860
Base-Backbone interact. energy: -3.848
local terms energy: -365.467100
where:
bonds (distance) C4'-P energy: -62.072
bonds (distance) P-C4' energy: -71.191
flat angles C4'-P-C4' energy: -78.083
flat angles P-C4'-P energy: -54.314
tors. eta vs tors. theta energy: -99.807
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: 3
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -1165.644988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.644988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.178532 (E_RNA)
where:
Base-Base interactions energy: -798.852
where: short stacking energy: -367.003
Base-Backbone interact. energy: -0.497
local terms energy: -366.829136
where:
bonds (distance) C4'-P energy: -55.110
bonds (distance) P-C4' energy: -68.802
flat angles C4'-P-C4' energy: -78.945
flat angles P-C4'-P energy: -52.307
tors. eta vs tors. theta energy: -111.666
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: 4, replica: 10
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -1119.674005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.674005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.927715 (E_RNA)
where:
Base-Base interactions energy: -775.453
where: short stacking energy: -351.875
Base-Backbone interact. energy: -0.447
local terms energy: -344.027460
where:
bonds (distance) C4'-P energy: -65.259
bonds (distance) P-C4' energy: -63.138
flat angles C4'-P-C4' energy: -73.782
flat angles P-C4'-P energy: -51.140
tors. eta vs tors. theta energy: -90.709
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -1074.087248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.087248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.507486 (E_RNA)
where:
Base-Base interactions energy: -722.025
where: short stacking energy: -331.561
Base-Backbone interact. energy: 2.045
local terms energy: -355.527224
where:
bonds (distance) C4'-P energy: -66.010
bonds (distance) P-C4' energy: -61.816
flat angles C4'-P-C4' energy: -75.904
flat angles P-C4'-P energy: -51.537
tors. eta vs tors. theta energy: -100.259
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: 6, replica: 7
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -1032.893755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.893755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.186064 (E_RNA)
where:
Base-Base interactions energy: -717.516
where: short stacking energy: -313.711
Base-Backbone interact. energy: -1.695
local terms energy: -314.974443
where:
bonds (distance) C4'-P energy: -54.124
bonds (distance) P-C4' energy: -60.471
flat angles C4'-P-C4' energy: -73.577
flat angles P-C4'-P energy: -44.458
tors. eta vs tors. theta energy: -82.344
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -885.745487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.745487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.307038 (E_RNA)
where:
Base-Base interactions energy: -591.024
where: short stacking energy: -259.870
Base-Backbone interact. energy: -0.326
local terms energy: -294.956560
where:
bonds (distance) C4'-P energy: -57.893
bonds (distance) P-C4' energy: -61.190
flat angles C4'-P-C4' energy: -62.333
flat angles P-C4'-P energy: -36.204
tors. eta vs tors. theta energy: -77.336
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -821.763309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.763309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.624086 (E_RNA)
where:
Base-Base interactions energy: -569.798
where: short stacking energy: -234.934
Base-Backbone interact. energy: -1.790
local terms energy: -251.036086
where:
bonds (distance) C4'-P energy: -58.874
bonds (distance) P-C4' energy: -47.566
flat angles C4'-P-C4' energy: -61.741
flat angles P-C4'-P energy: -26.119
tors. eta vs tors. theta energy: -56.737
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: 9, replica: 5
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -807.340721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.340721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.285258 (E_RNA)
where:
Base-Base interactions energy: -533.250
where: short stacking energy: -229.030
Base-Backbone interact. energy: 3.194
local terms energy: -278.228904
where:
bonds (distance) C4'-P energy: -59.436
bonds (distance) P-C4' energy: -62.534
flat angles C4'-P-C4' energy: -62.687
flat angles P-C4'-P energy: -40.807
tors. eta vs tors. theta energy: -52.765
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -727.139728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.139728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.083527 (E_RNA)
where:
Base-Base interactions energy: -486.340
where: short stacking energy: -208.594
Base-Backbone interact. energy: -0.295
local terms energy: -241.447721
where:
bonds (distance) C4'-P energy: -49.110
bonds (distance) P-C4' energy: -43.507
flat angles C4'-P-C4' energy: -64.669
flat angles P-C4'-P energy: -38.638
tors. eta vs tors. theta energy: -45.523
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: 1, replica: 9
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -1223.479602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.479602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.012927 (E_RNA)
where:
Base-Base interactions energy: -844.503
where: short stacking energy: -369.041
Base-Backbone interact. energy: -2.449
local terms energy: -377.060880
where:
bonds (distance) C4'-P energy: -70.032
bonds (distance) P-C4' energy: -71.107
flat angles C4'-P-C4' energy: -79.199
flat angles P-C4'-P energy: -53.602
tors. eta vs tors. theta energy: -103.121
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -1223.648130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.648130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.945207 (E_RNA)
where:
Base-Base interactions energy: -848.054
where: short stacking energy: -350.127
Base-Backbone interact. energy: -0.777
local terms energy: -375.113938
where:
bonds (distance) C4'-P energy: -74.669
bonds (distance) P-C4' energy: -72.584
flat angles C4'-P-C4' energy: -69.828
flat angles P-C4'-P energy: -51.261
tors. eta vs tors. theta energy: -106.771
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -1107.849824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.849824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.474753 (E_RNA)
where:
Base-Base interactions energy: -764.709
where: short stacking energy: -333.841
Base-Backbone interact. energy: -1.234
local terms energy: -348.532215
where:
bonds (distance) C4'-P energy: -63.138
bonds (distance) P-C4' energy: -66.740
flat angles C4'-P-C4' energy: -78.269
flat angles P-C4'-P energy: -50.976
tors. eta vs tors. theta energy: -89.409
Dist. restrs. and SS energy: 6.625 (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: 3
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -1122.179731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.179731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.437221 (E_RNA)
where:
Base-Base interactions energy: -762.754
where: short stacking energy: -324.761
Base-Backbone interact. energy: -1.542
local terms energy: -359.141488
where:
bonds (distance) C4'-P energy: -69.577
bonds (distance) P-C4' energy: -60.906
flat angles C4'-P-C4' energy: -68.970
flat angles P-C4'-P energy: -54.642
tors. eta vs tors. theta energy: -105.046
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -1054.829046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.829046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.316631 (E_RNA)
where:
Base-Base interactions energy: -722.515
where: short stacking energy: -321.923
Base-Backbone interact. energy: -0.068
local terms energy: -332.733883
where:
bonds (distance) C4'-P energy: -62.893
bonds (distance) P-C4' energy: -65.927
flat angles C4'-P-C4' energy: -67.041
flat angles P-C4'-P energy: -41.039
tors. eta vs tors. theta energy: -95.835
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -1010.754464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.754464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.210584 (E_RNA)
where:
Base-Base interactions energy: -668.771
where: short stacking energy: -286.706
Base-Backbone interact. energy: -0.928
local terms energy: -341.510810
where:
bonds (distance) C4'-P energy: -66.438
bonds (distance) P-C4' energy: -69.409
flat angles C4'-P-C4' energy: -73.060
flat angles P-C4'-P energy: -53.025
tors. eta vs tors. theta energy: -79.578
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -888.607321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.607321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.398843 (E_RNA)
where:
Base-Base interactions energy: -613.717
where: short stacking energy: -251.022
Base-Backbone interact. energy: 2.208
local terms energy: -277.888956
where:
bonds (distance) C4'-P energy: -64.797
bonds (distance) P-C4' energy: -53.464
flat angles C4'-P-C4' energy: -58.936
flat angles P-C4'-P energy: -45.253
tors. eta vs tors. theta energy: -55.440
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: 8, replica: 6
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -828.879170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.879170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.356450 (E_RNA)
where:
Base-Base interactions energy: -567.979
where: short stacking energy: -237.040
Base-Backbone interact. energy: 0.926
local terms energy: -263.303651
where:
bonds (distance) C4'-P energy: -58.408
bonds (distance) P-C4' energy: -45.830
flat angles C4'-P-C4' energy: -64.172
flat angles P-C4'-P energy: -39.532
tors. eta vs tors. theta energy: -55.362
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: 9, replica: 1
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -764.027818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.027818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.460600 (E_RNA)
where:
Base-Base interactions energy: -509.894
where: short stacking energy: -200.807
Base-Backbone interact. energy: -0.166
local terms energy: -255.400988
where:
bonds (distance) C4'-P energy: -60.965
bonds (distance) P-C4' energy: -64.116
flat angles C4'-P-C4' energy: -51.974
flat angles P-C4'-P energy: -37.074
tors. eta vs tors. theta energy: -41.272
Dist. restrs. and SS energy: 1.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -783.121430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.121430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.096984 (E_RNA)
where:
Base-Base interactions energy: -513.296
where: short stacking energy: -219.488
Base-Backbone interact. energy: 0.301
local terms energy: -271.101663
where:
bonds (distance) C4'-P energy: -50.069
bonds (distance) P-C4' energy: -59.556
flat angles C4'-P-C4' energy: -54.921
flat angles P-C4'-P energy: -46.966
tors. eta vs tors. theta energy: -59.590
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -1229.220189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.220189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.423760 (E_RNA)
where:
Base-Base interactions energy: -857.002
where: short stacking energy: -367.451
Base-Backbone interact. energy: 3.371
local terms energy: -375.792481
where:
bonds (distance) C4'-P energy: -68.908
bonds (distance) P-C4' energy: -66.513
flat angles C4'-P-C4' energy: -79.941
flat angles P-C4'-P energy: -57.403
tors. eta vs tors. theta energy: -103.028
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -1151.885766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.885766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.272345 (E_RNA)
where:
Base-Base interactions energy: -789.234
where: short stacking energy: -352.581
Base-Backbone interact. energy: 0.378
local terms energy: -363.416686
where:
bonds (distance) C4'-P energy: -62.161
bonds (distance) P-C4' energy: -67.912
flat angles C4'-P-C4' energy: -75.817
flat angles P-C4'-P energy: -60.516
tors. eta vs tors. theta energy: -97.011
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -1190.651659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.651659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.227038 (E_RNA)
where:
Base-Base interactions energy: -816.484
where: short stacking energy: -352.332
Base-Backbone interact. energy: -1.036
local terms energy: -373.706882
where:
bonds (distance) C4'-P energy: -66.806
bonds (distance) P-C4' energy: -64.549
flat angles C4'-P-C4' energy: -79.677
flat angles P-C4'-P energy: -59.730
tors. eta vs tors. theta energy: -102.944
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -1131.132964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.132964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.336377 (E_RNA)
where:
Base-Base interactions energy: -769.310
where: short stacking energy: -346.212
Base-Backbone interact. energy: -0.353
local terms energy: -361.672931
where:
bonds (distance) C4'-P energy: -61.207
bonds (distance) P-C4' energy: -72.226
flat angles C4'-P-C4' energy: -70.671
flat angles P-C4'-P energy: -52.131
tors. eta vs tors. theta energy: -105.438
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -1036.773563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.773563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.355982 (E_RNA)
where:
Base-Base interactions energy: -707.724
where: short stacking energy: -318.464
Base-Backbone interact. energy: -1.229
local terms energy: -328.403139
where:
bonds (distance) C4'-P energy: -60.366
bonds (distance) P-C4' energy: -70.060
flat angles C4'-P-C4' energy: -68.085
flat angles P-C4'-P energy: -46.670
tors. eta vs tors. theta energy: -83.223
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: 7
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -1028.917261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.917261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.008885 (E_RNA)
where:
Base-Base interactions energy: -695.671
where: short stacking energy: -303.877
Base-Backbone interact. energy: -0.089
local terms energy: -334.248774
where:
bonds (distance) C4'-P energy: -64.891
bonds (distance) P-C4' energy: -62.105
flat angles C4'-P-C4' energy: -73.639
flat angles P-C4'-P energy: -41.025
tors. eta vs tors. theta energy: -92.589
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: 7, replica: 8
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -901.226001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.226001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.764065 (E_RNA)
where:
Base-Base interactions energy: -618.828
where: short stacking energy: -257.904
Base-Backbone interact. energy: 4.962
local terms energy: -287.898114
where:
bonds (distance) C4'-P energy: -51.380
bonds (distance) P-C4' energy: -69.477
flat angles C4'-P-C4' energy: -68.553
flat angles P-C4'-P energy: -38.458
tors. eta vs tors. theta energy: -60.031
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: 8, replica: 1
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -788.278530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.278530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.203586 (E_RNA)
where:
Base-Base interactions energy: -501.443
where: short stacking energy: -220.347
Base-Backbone interact. energy: -0.407
local terms energy: -287.353330
where:
bonds (distance) C4'-P energy: -55.699
bonds (distance) P-C4' energy: -60.930
flat angles C4'-P-C4' energy: -68.442
flat angles P-C4'-P energy: -45.365
tors. eta vs tors. theta energy: -56.917
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -820.924877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.924877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.711882 (E_RNA)
where:
Base-Base interactions energy: -555.918
where: short stacking energy: -206.538
Base-Backbone interact. energy: -0.073
local terms energy: -265.720388
where:
bonds (distance) C4'-P energy: -55.684
bonds (distance) P-C4' energy: -65.515
flat angles C4'-P-C4' energy: -52.026
flat angles P-C4'-P energy: -41.372
tors. eta vs tors. theta energy: -51.123
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: 10, replica: 5
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -762.688581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.688581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.140566 (E_RNA)
where:
Base-Base interactions energy: -506.739
where: short stacking energy: -207.170
Base-Backbone interact. energy: 0.402
local terms energy: -257.803847
where:
bonds (distance) C4'-P energy: -58.485
bonds (distance) P-C4' energy: -57.050
flat angles C4'-P-C4' energy: -51.874
flat angles P-C4'-P energy: -32.138
tors. eta vs tors. theta energy: -58.257
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -1232.493762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.493762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.861052 (E_RNA)
where:
Base-Base interactions energy: -841.736
where: short stacking energy: -356.893
Base-Backbone interact. energy: 0.501
local terms energy: -391.625909
where:
bonds (distance) C4'-P energy: -78.991
bonds (distance) P-C4' energy: -69.258
flat angles C4'-P-C4' energy: -76.815
flat angles P-C4'-P energy: -57.422
tors. eta vs tors. theta energy: -109.139
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: 2, replica: 10
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -1150.760239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.760239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.328997 (E_RNA)
where:
Base-Base interactions energy: -771.587
where: short stacking energy: -327.211
Base-Backbone interact. energy: -0.650
local terms energy: -379.092631
where:
bonds (distance) C4'-P energy: -76.162
bonds (distance) P-C4' energy: -68.980
flat angles C4'-P-C4' energy: -82.455
flat angles P-C4'-P energy: -57.140
tors. eta vs tors. theta energy: -94.356
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: 4
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -1196.040432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.040432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.681926 (E_RNA)
where:
Base-Base interactions energy: -845.790
where: short stacking energy: -356.997
Base-Backbone interact. energy: 1.201
local terms energy: -352.092460
where:
bonds (distance) C4'-P energy: -54.868
bonds (distance) P-C4' energy: -65.248
flat angles C4'-P-C4' energy: -82.083
flat angles P-C4'-P energy: -50.316
tors. eta vs tors. theta energy: -99.577
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -1126.551626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.551626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.872966 (E_RNA)
where:
Base-Base interactions energy: -775.381
where: short stacking energy: -346.142
Base-Backbone interact. energy: 0.283
local terms energy: -351.774649
where:
bonds (distance) C4'-P energy: -68.091
bonds (distance) P-C4' energy: -59.360
flat angles C4'-P-C4' energy: -76.984
flat angles P-C4'-P energy: -45.520
tors. eta vs tors. theta energy: -101.820
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: 2
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -1021.031036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.031036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.739577 (E_RNA)
where:
Base-Base interactions energy: -695.331
where: short stacking energy: -298.167
Base-Backbone interact. energy: -0.195
local terms energy: -326.213091
where:
bonds (distance) C4'-P energy: -50.636
bonds (distance) P-C4' energy: -67.238
flat angles C4'-P-C4' energy: -76.695
flat angles P-C4'-P energy: -49.741
tors. eta vs tors. theta energy: -81.902
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -1012.485831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.485831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.832151 (E_RNA)
where:
Base-Base interactions energy: -688.770
where: short stacking energy: -287.972
Base-Backbone interact. energy: -2.870
local terms energy: -321.192385
where:
bonds (distance) C4'-P energy: -58.684
bonds (distance) P-C4' energy: -61.879
flat angles C4'-P-C4' energy: -65.725
flat angles P-C4'-P energy: -50.796
tors. eta vs tors. theta energy: -84.109
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -913.377409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.377409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.599079 (E_RNA)
where:
Base-Base interactions energy: -603.149
where: short stacking energy: -255.699
Base-Backbone interact. energy: -0.664
local terms energy: -309.785748
where:
bonds (distance) C4'-P energy: -65.359
bonds (distance) P-C4' energy: -63.865
flat angles C4'-P-C4' energy: -67.552
flat angles P-C4'-P energy: -46.485
tors. eta vs tors. theta energy: -66.525
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: 8, replica: 1
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -808.668716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.668716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.303430 (E_RNA)
where:
Base-Base interactions energy: -552.506
where: short stacking energy: -253.181
Base-Backbone interact. energy: -0.854
local terms energy: -256.943256
where:
bonds (distance) C4'-P energy: -53.191
bonds (distance) P-C4' energy: -59.674
flat angles C4'-P-C4' energy: -54.115
flat angles P-C4'-P energy: -37.257
tors. eta vs tors. theta energy: -52.706
Dist. restrs. and SS energy: 1.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -817.660143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.660143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.977357 (E_RNA)
where:
Base-Base interactions energy: -534.375
where: short stacking energy: -221.493
Base-Backbone interact. energy: -2.095
local terms energy: -284.507260
where:
bonds (distance) C4'-P energy: -58.417
bonds (distance) P-C4' energy: -47.616
flat angles C4'-P-C4' energy: -64.790
flat angles P-C4'-P energy: -44.355
tors. eta vs tors. theta energy: -69.330
Dist. restrs. and SS energy: 3.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -729.801777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.801777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.766472 (E_RNA)
where:
Base-Base interactions energy: -477.781
where: short stacking energy: -198.612
Base-Backbone interact. energy: -0.487
local terms energy: -252.498267
where:
bonds (distance) C4'-P energy: -55.870
bonds (distance) P-C4' energy: -57.568
flat angles C4'-P-C4' energy: -63.734
flat angles P-C4'-P energy: -30.375
tors. eta vs tors. theta energy: -44.952
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: 1, replica: 9
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -1235.119382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.119382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.954631 (E_RNA)
where:
Base-Base interactions energy: -858.646
where: short stacking energy: -351.177
Base-Backbone interact. energy: -1.082
local terms energy: -376.227167
where:
bonds (distance) C4'-P energy: -70.135
bonds (distance) P-C4' energy: -68.691
flat angles C4'-P-C4' energy: -76.167
flat angles P-C4'-P energy: -46.632
tors. eta vs tors. theta energy: -114.601
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -1209.276689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.276689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.107104 (E_RNA)
where:
Base-Base interactions energy: -850.745
where: short stacking energy: -347.828
Base-Backbone interact. energy: -1.415
local terms energy: -357.947317
where:
bonds (distance) C4'-P energy: -60.235
bonds (distance) P-C4' energy: -64.436
flat angles C4'-P-C4' energy: -84.247
flat angles P-C4'-P energy: -45.808
tors. eta vs tors. theta energy: -103.221
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: 3, replica: 10
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -1176.068225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.068225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.392626 (E_RNA)
where:
Base-Base interactions energy: -816.740
where: short stacking energy: -367.225
Base-Backbone interact. energy: -1.624
local terms energy: -358.027763
where:
bonds (distance) C4'-P energy: -62.144
bonds (distance) P-C4' energy: -71.212
flat angles C4'-P-C4' energy: -81.690
flat angles P-C4'-P energy: -46.990
tors. eta vs tors. theta energy: -95.992
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -1106.768975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.768975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.508051 (E_RNA)
where:
Base-Base interactions energy: -771.444
where: short stacking energy: -351.516
Base-Backbone interact. energy: 0.006
local terms energy: -336.069996
where:
bonds (distance) C4'-P energy: -54.840
bonds (distance) P-C4' energy: -69.112
flat angles C4'-P-C4' energy: -68.274
flat angles P-C4'-P energy: -38.702
tors. eta vs tors. theta energy: -105.141
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: 5, replica: 2
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -1016.876962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.876962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.315658 (E_RNA)
where:
Base-Base interactions energy: -668.199
where: short stacking energy: -288.611
Base-Backbone interact. energy: -1.019
local terms energy: -348.097940
where:
bonds (distance) C4'-P energy: -67.240
bonds (distance) P-C4' energy: -72.616
flat angles C4'-P-C4' energy: -74.521
flat angles P-C4'-P energy: -45.795
tors. eta vs tors. theta energy: -87.926
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -970.380215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.380215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.886634 (E_RNA)
where:
Base-Base interactions energy: -654.969
where: short stacking energy: -280.999
Base-Backbone interact. energy: 0.535
local terms energy: -316.451774
where:
bonds (distance) C4'-P energy: -66.979
bonds (distance) P-C4' energy: -65.709
flat angles C4'-P-C4' energy: -66.062
flat angles P-C4'-P energy: -38.104
tors. eta vs tors. theta energy: -79.597
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -907.223352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.223352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.694990 (E_RNA)
where:
Base-Base interactions energy: -627.955
where: short stacking energy: -269.584
Base-Backbone interact. energy: 0.204
local terms energy: -279.944892
where:
bonds (distance) C4'-P energy: -50.545
bonds (distance) P-C4' energy: -52.166
flat angles C4'-P-C4' energy: -64.037
flat angles P-C4'-P energy: -51.536
tors. eta vs tors. theta energy: -61.661
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -812.540094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.540094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.577197 (E_RNA)
where:
Base-Base interactions energy: -556.890
where: short stacking energy: -211.886
Base-Backbone interact. energy: 0.543
local terms energy: -257.230313
where:
bonds (distance) C4'-P energy: -52.181
bonds (distance) P-C4' energy: -66.847
flat angles C4'-P-C4' energy: -49.229
flat angles P-C4'-P energy: -42.185
tors. eta vs tors. theta energy: -46.788
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -816.600193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.600193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.521942 (E_RNA)
where:
Base-Base interactions energy: -535.840
where: short stacking energy: -217.212
Base-Backbone interact. energy: -1.223
local terms energy: -280.458982
where:
bonds (distance) C4'-P energy: -66.413
bonds (distance) P-C4' energy: -53.973
flat angles C4'-P-C4' energy: -67.168
flat angles P-C4'-P energy: -37.082
tors. eta vs tors. theta energy: -55.824
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: 10, replica: 6
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -770.444210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.444210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.815721 (E_RNA)
where:
Base-Base interactions energy: -493.808
where: short stacking energy: -216.363
Base-Backbone interact. energy: 1.719
local terms energy: -279.726650
where:
bonds (distance) C4'-P energy: -58.849
bonds (distance) P-C4' energy: -52.076
flat angles C4'-P-C4' energy: -62.676
flat angles P-C4'-P energy: -42.717
tors. eta vs tors. theta energy: -63.409
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: 1, replica: 9
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -1247.525627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.525627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.049279 (E_RNA)
where:
Base-Base interactions energy: -859.337
where: short stacking energy: -373.244
Base-Backbone interact. energy: 2.230
local terms energy: -390.941945
where:
bonds (distance) C4'-P energy: -75.441
bonds (distance) P-C4' energy: -68.149
flat angles C4'-P-C4' energy: -76.641
flat angles P-C4'-P energy: -56.843
tors. eta vs tors. theta energy: -113.868
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: 2, replica: 4
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -1204.824287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.824287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.319817 (E_RNA)
where:
Base-Base interactions energy: -845.965
where: short stacking energy: -352.842
Base-Backbone interact. energy: -0.896
local terms energy: -358.459339
where:
bonds (distance) C4'-P energy: -58.613
bonds (distance) P-C4' energy: -69.240
flat angles C4'-P-C4' energy: -81.692
flat angles P-C4'-P energy: -48.634
tors. eta vs tors. theta energy: -100.280
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -1147.953385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.953385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.509765 (E_RNA)
where:
Base-Base interactions energy: -798.619
where: short stacking energy: -341.290
Base-Backbone interact. energy: -0.843
local terms energy: -349.047632
where:
bonds (distance) C4'-P energy: -63.352
bonds (distance) P-C4' energy: -77.453
flat angles C4'-P-C4' energy: -65.733
flat angles P-C4'-P energy: -44.512
tors. eta vs tors. theta energy: -97.998
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: 4, replica: 3
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -1108.221905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.221905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.450706 (E_RNA)
where:
Base-Base interactions energy: -741.060
where: short stacking energy: -339.302
Base-Backbone interact. energy: -1.301
local terms energy: -366.089984
where:
bonds (distance) C4'-P energy: -64.558
bonds (distance) P-C4' energy: -60.886
flat angles C4'-P-C4' energy: -79.288
flat angles P-C4'-P energy: -55.721
tors. eta vs tors. theta energy: -105.637
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -991.460764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.460764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.709599 (E_RNA)
where:
Base-Base interactions energy: -682.650
where: short stacking energy: -291.205
Base-Backbone interact. energy: -2.011
local terms energy: -307.048148
where:
bonds (distance) C4'-P energy: -66.166
bonds (distance) P-C4' energy: -58.564
flat angles C4'-P-C4' energy: -62.008
flat angles P-C4'-P energy: -40.961
tors. eta vs tors. theta energy: -79.349
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -967.928470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.928470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.403551 (E_RNA)
where:
Base-Base interactions energy: -658.693
where: short stacking energy: -282.111
Base-Backbone interact. energy: -1.173
local terms energy: -308.538069
where:
bonds (distance) C4'-P energy: -63.133
bonds (distance) P-C4' energy: -60.803
flat angles C4'-P-C4' energy: -64.401
flat angles P-C4'-P energy: -44.824
tors. eta vs tors. theta energy: -75.377
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: 7, replica: 8
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -883.908566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.908566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.458471 (E_RNA)
where:
Base-Base interactions energy: -603.801
where: short stacking energy: -248.648
Base-Backbone interact. energy: 0.252
local terms energy: -280.909345
where:
bonds (distance) C4'-P energy: -59.420
bonds (distance) P-C4' energy: -59.474
flat angles C4'-P-C4' energy: -68.496
flat angles P-C4'-P energy: -29.620
tors. eta vs tors. theta energy: -63.899
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -799.391158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.391158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.756312 (E_RNA)
where:
Base-Base interactions energy: -521.735
where: short stacking energy: -225.170
Base-Backbone interact. energy: 0.838
local terms energy: -279.859844
where:
bonds (distance) C4'-P energy: -57.940
bonds (distance) P-C4' energy: -55.805
flat angles C4'-P-C4' energy: -61.426
flat angles P-C4'-P energy: -46.829
tors. eta vs tors. theta energy: -57.859
Dist. restrs. and SS energy: 1.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -761.264088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.264088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.526050 (E_RNA)
where:
Base-Base interactions energy: -497.574
where: short stacking energy: -218.104
Base-Backbone interact. energy: -0.102
local terms energy: -264.849565
where:
bonds (distance) C4'-P energy: -67.646
bonds (distance) P-C4' energy: -50.310
flat angles C4'-P-C4' energy: -57.889
flat angles P-C4'-P energy: -35.954
tors. eta vs tors. theta energy: -53.052
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: 10, replica: 5
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -731.769770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.769770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.445998 (E_RNA)
where:
Base-Base interactions energy: -489.035
where: short stacking energy: -208.210
Base-Backbone interact. energy: -1.991
local terms energy: -242.420528
where:
bonds (distance) C4'-P energy: -44.201
bonds (distance) P-C4' energy: -64.545
flat angles C4'-P-C4' energy: -60.239
flat angles P-C4'-P energy: -30.619
tors. eta vs tors. theta energy: -42.817
Dist. restrs. and SS energy: 1.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -1223.698307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.698307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.228922 (E_RNA)
where:
Base-Base interactions energy: -841.556
where: short stacking energy: -363.166
Base-Backbone interact. energy: -1.470
local terms energy: -381.203120
where:
bonds (distance) C4'-P energy: -76.657
bonds (distance) P-C4' energy: -66.612
flat angles C4'-P-C4' energy: -79.023
flat angles P-C4'-P energy: -52.922
tors. eta vs tors. theta energy: -105.989
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: 2, replica: 4
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -1222.065808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.065808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.589315 (E_RNA)
where:
Base-Base interactions energy: -852.388
where: short stacking energy: -357.085
Base-Backbone interact. energy: 0.031
local terms energy: -370.232337
where:
bonds (distance) C4'-P energy: -64.251
bonds (distance) P-C4' energy: -75.529
flat angles C4'-P-C4' energy: -74.120
flat angles P-C4'-P energy: -50.425
tors. eta vs tors. theta energy: -105.907
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: 3, replica: 10
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -1167.337153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.337153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.558884 (E_RNA)
where:
Base-Base interactions energy: -797.856
where: short stacking energy: -350.144
Base-Backbone interact. energy: -0.305
local terms energy: -369.398094
where:
bonds (distance) C4'-P energy: -75.982
bonds (distance) P-C4' energy: -67.889
flat angles C4'-P-C4' energy: -81.310
flat angles P-C4'-P energy: -47.684
tors. eta vs tors. theta energy: -96.533
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -1121.816342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.816342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.489417 (E_RNA)
where:
Base-Base interactions energy: -759.504
where: short stacking energy: -349.754
Base-Backbone interact. energy: -0.728
local terms energy: -362.257584
where:
bonds (distance) C4'-P energy: -72.069
bonds (distance) P-C4' energy: -57.850
flat angles C4'-P-C4' energy: -69.033
flat angles P-C4'-P energy: -55.404
tors. eta vs tors. theta energy: -107.901
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: 2
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -995.112397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.112397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.706967 (E_RNA)
where:
Base-Base interactions energy: -671.780
where: short stacking energy: -287.038
Base-Backbone interact. energy: 2.906
local terms energy: -326.832995
where:
bonds (distance) C4'-P energy: -71.249
bonds (distance) P-C4' energy: -58.171
flat angles C4'-P-C4' energy: -71.243
flat angles P-C4'-P energy: -46.438
tors. eta vs tors. theta energy: -79.733
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: 6, replica: 7
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -1010.957858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.957858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.693992 (E_RNA)
where:
Base-Base interactions energy: -697.080
where: short stacking energy: -300.271
Base-Backbone interact. energy: -2.473
local terms energy: -312.140728
where:
bonds (distance) C4'-P energy: -57.655
bonds (distance) P-C4' energy: -67.437
flat angles C4'-P-C4' energy: -67.962
flat angles P-C4'-P energy: -41.017
tors. eta vs tors. theta energy: -78.071
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: 8
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -899.648774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.648774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.080814 (E_RNA)
where:
Base-Base interactions energy: -601.887
where: short stacking energy: -261.563
Base-Backbone interact. energy: 0.218
local terms energy: -299.411351
where:
bonds (distance) C4'-P energy: -73.714
bonds (distance) P-C4' energy: -54.760
flat angles C4'-P-C4' energy: -67.617
flat angles P-C4'-P energy: -41.158
tors. eta vs tors. theta energy: -62.163
Dist. restrs. and SS energy: 1.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -805.434220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.434220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.358172 (E_RNA)
where:
Base-Base interactions energy: -536.476
where: short stacking energy: -231.275
Base-Backbone interact. energy: 0.656
local terms energy: -270.537631
where:
bonds (distance) C4'-P energy: -53.763
bonds (distance) P-C4' energy: -64.034
flat angles C4'-P-C4' energy: -53.691
flat angles P-C4'-P energy: -32.260
tors. eta vs tors. theta energy: -66.790
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -773.771827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.771827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.005994 (E_RNA)
where:
Base-Base interactions energy: -527.510
where: short stacking energy: -212.717
Base-Backbone interact. energy: -0.682
local terms energy: -246.814008
where:
bonds (distance) C4'-P energy: -40.304
bonds (distance) P-C4' energy: -53.695
flat angles C4'-P-C4' energy: -52.790
flat angles P-C4'-P energy: -44.657
tors. eta vs tors. theta energy: -55.368
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: 10, replica: 5
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -737.692231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.692231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.106226 (E_RNA)
where:
Base-Base interactions energy: -492.615
where: short stacking energy: -220.625
Base-Backbone interact. energy: -0.962
local terms energy: -245.528523
where:
bonds (distance) C4'-P energy: -49.756
bonds (distance) P-C4' energy: -61.119
flat angles C4'-P-C4' energy: -59.430
flat angles P-C4'-P energy: -32.345
tors. eta vs tors. theta energy: -42.878
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: 1, replica: 9
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -1252.131923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.131923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.642523 (E_RNA)
where:
Base-Base interactions energy: -873.922
where: short stacking energy: -372.034
Base-Backbone interact. energy: -1.745
local terms energy: -376.975233
where:
bonds (distance) C4'-P energy: -62.164
bonds (distance) P-C4' energy: -76.274
flat angles C4'-P-C4' energy: -78.145
flat angles P-C4'-P energy: -58.592
tors. eta vs tors. theta energy: -101.800
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -1206.102837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.102837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.999960 (E_RNA)
where:
Base-Base interactions energy: -835.672
where: short stacking energy: -356.559
Base-Backbone interact. energy: 1.748
local terms energy: -373.076165
where:
bonds (distance) C4'-P energy: -67.835
bonds (distance) P-C4' energy: -71.144
flat angles C4'-P-C4' energy: -80.018
flat angles P-C4'-P energy: -51.835
tors. eta vs tors. theta energy: -102.245
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: 10
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -1167.204305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.204305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.547563 (E_RNA)
where:
Base-Base interactions energy: -801.564
where: short stacking energy: -343.650
Base-Backbone interact. energy: -1.394
local terms energy: -364.590375
where:
bonds (distance) C4'-P energy: -69.731
bonds (distance) P-C4' energy: -72.134
flat angles C4'-P-C4' energy: -77.102
flat angles P-C4'-P energy: -48.187
tors. eta vs tors. theta energy: -97.436
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -1115.306853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.306853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.962104 (E_RNA)
where:
Base-Base interactions energy: -762.501
where: short stacking energy: -338.907
Base-Backbone interact. energy: 1.001
local terms energy: -354.461692
where:
bonds (distance) C4'-P energy: -65.505
bonds (distance) P-C4' energy: -72.240
flat angles C4'-P-C4' energy: -73.361
flat angles P-C4'-P energy: -42.335
tors. eta vs tors. theta energy: -101.020
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -1012.289472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.289472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.699084 (E_RNA)
where:
Base-Base interactions energy: -690.889
where: short stacking energy: -289.911
Base-Backbone interact. energy: -2.441
local terms energy: -321.369654
where:
bonds (distance) C4'-P energy: -62.586
bonds (distance) P-C4' energy: -63.016
flat angles C4'-P-C4' energy: -70.927
flat angles P-C4'-P energy: -50.360
tors. eta vs tors. theta energy: -74.481
Dist. restrs. and SS energy: 2.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -986.158848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.158848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.555537 (E_RNA)
where:
Base-Base interactions energy: -655.851
where: short stacking energy: -267.021
Base-Backbone interact. energy: 0.518
local terms energy: -331.222138
where:
bonds (distance) C4'-P energy: -64.216
bonds (distance) P-C4' energy: -71.301
flat angles C4'-P-C4' energy: -72.536
flat angles P-C4'-P energy: -43.879
tors. eta vs tors. theta energy: -79.291
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -918.167173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.167173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.961680 (E_RNA)
where:
Base-Base interactions energy: -621.534
where: short stacking energy: -248.104
Base-Backbone interact. energy: -1.097
local terms energy: -297.330443
where:
bonds (distance) C4'-P energy: -54.404
bonds (distance) P-C4' energy: -63.308
flat angles C4'-P-C4' energy: -69.336
flat angles P-C4'-P energy: -51.540
tors. eta vs tors. theta energy: -58.743
Dist. restrs. and SS energy: 1.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -804.870488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.870488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.437190 (E_RNA)
where:
Base-Base interactions energy: -541.065
where: short stacking energy: -216.866
Base-Backbone interact. energy: 1.270
local terms energy: -269.642785
where:
bonds (distance) C4'-P energy: -54.063
bonds (distance) P-C4' energy: -66.891
flat angles C4'-P-C4' energy: -62.097
flat angles P-C4'-P energy: -36.078
tors. eta vs tors. theta energy: -50.513
Dist. restrs. and SS energy: 4.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -774.144773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.144773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.744862 (E_RNA)
where:
Base-Base interactions energy: -505.739
where: short stacking energy: -207.737
Base-Backbone interact. energy: -0.273
local terms energy: -269.732161
where:
bonds (distance) C4'-P energy: -60.302
bonds (distance) P-C4' energy: -62.366
flat angles C4'-P-C4' energy: -66.732
flat angles P-C4'-P energy: -36.986
tors. eta vs tors. theta energy: -43.346
Dist. restrs. and SS energy: 1.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -775.228596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.228596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.662157 (E_RNA)
where:
Base-Base interactions energy: -521.174
where: short stacking energy: -228.492
Base-Backbone interact. energy: -0.821
local terms energy: -253.666762
where:
bonds (distance) C4'-P energy: -45.980
bonds (distance) P-C4' energy: -53.937
flat angles C4'-P-C4' energy: -59.621
flat angles P-C4'-P energy: -47.795
tors. eta vs tors. theta energy: -46.334
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: 1, replica: 9
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -1282.816637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.816637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.855587 (E_RNA)
where:
Base-Base interactions energy: -894.419
where: short stacking energy: -360.106
Base-Backbone interact. energy: -3.212
local terms energy: -385.224534
where:
bonds (distance) C4'-P energy: -72.392
bonds (distance) P-C4' energy: -76.490
flat angles C4'-P-C4' energy: -77.722
flat angles P-C4'-P energy: -58.250
tors. eta vs tors. theta energy: -100.370
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -1182.671467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.671467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.926443 (E_RNA)
where:
Base-Base interactions energy: -819.141
where: short stacking energy: -359.534
Base-Backbone interact. energy: -0.706
local terms energy: -363.079221
where:
bonds (distance) C4'-P energy: -56.681
bonds (distance) P-C4' energy: -65.863
flat angles C4'-P-C4' energy: -76.613
flat angles P-C4'-P energy: -59.612
tors. eta vs tors. theta energy: -104.311
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -1179.491131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.491131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.152238 (E_RNA)
where:
Base-Base interactions energy: -817.672
where: short stacking energy: -343.295
Base-Backbone interact. energy: -0.240
local terms energy: -362.240946
where:
bonds (distance) C4'-P energy: -71.068
bonds (distance) P-C4' energy: -78.549
flat angles C4'-P-C4' energy: -72.758
flat angles P-C4'-P energy: -40.237
tors. eta vs tors. theta energy: -99.630
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -1096.574847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.574847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.822245 (E_RNA)
where:
Base-Base interactions energy: -737.585
where: short stacking energy: -337.880
Base-Backbone interact. energy: -1.129
local terms energy: -359.108507
where:
bonds (distance) C4'-P energy: -66.734
bonds (distance) P-C4' energy: -64.951
flat angles C4'-P-C4' energy: -75.285
flat angles P-C4'-P energy: -53.035
tors. eta vs tors. theta energy: -99.104
Dist. restrs. and SS energy: 1.247 (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: 7
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -1075.348858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.348858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.472161 (E_RNA)
where:
Base-Base interactions energy: -734.007
where: short stacking energy: -319.611
Base-Backbone interact. energy: -2.176
local terms energy: -340.288850
where:
bonds (distance) C4'-P energy: -65.767
bonds (distance) P-C4' energy: -62.327
flat angles C4'-P-C4' energy: -73.475
flat angles P-C4'-P energy: -45.234
tors. eta vs tors. theta energy: -93.486
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: 6, replica: 8
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -955.442218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.442218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.205899 (E_RNA)
where:
Base-Base interactions energy: -637.852
where: short stacking energy: -276.953
Base-Backbone interact. energy: -0.826
local terms energy: -317.527302
where:
bonds (distance) C4'-P energy: -65.001
bonds (distance) P-C4' energy: -66.458
flat angles C4'-P-C4' energy: -65.798
flat angles P-C4'-P energy: -44.447
tors. eta vs tors. theta energy: -75.824
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: 7, replica: 2
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -990.041100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.041100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.529070 (E_RNA)
where:
Base-Base interactions energy: -683.132
where: short stacking energy: -301.750
Base-Backbone interact. energy: 0.004
local terms energy: -307.401348
where:
bonds (distance) C4'-P energy: -65.022
bonds (distance) P-C4' energy: -52.719
flat angles C4'-P-C4' energy: -58.429
flat angles P-C4'-P energy: -45.635
tors. eta vs tors. theta energy: -85.596
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: 8, replica: 1
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -811.109462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.109462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.637400 (E_RNA)
where:
Base-Base interactions energy: -556.259
where: short stacking energy: -241.238
Base-Backbone interact. energy: -3.769
local terms energy: -252.609342
where:
bonds (distance) C4'-P energy: -56.227
bonds (distance) P-C4' energy: -55.573
flat angles C4'-P-C4' energy: -60.568
flat angles P-C4'-P energy: -29.268
tors. eta vs tors. theta energy: -50.973
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: 9, replica: 5
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -782.677142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.677142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.233329 (E_RNA)
where:
Base-Base interactions energy: -531.897
where: short stacking energy: -234.128
Base-Backbone interact. energy: -1.070
local terms energy: -251.266639
where:
bonds (distance) C4'-P energy: -47.398
bonds (distance) P-C4' energy: -48.454
flat angles C4'-P-C4' energy: -56.384
flat angles P-C4'-P energy: -38.770
tors. eta vs tors. theta energy: -60.261
Dist. restrs. and SS energy: 1.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -752.939008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.939008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.721836 (E_RNA)
where:
Base-Base interactions energy: -478.574
where: short stacking energy: -190.386
Base-Backbone interact. energy: -1.925
local terms energy: -273.223379
where:
bonds (distance) C4'-P energy: -66.384
bonds (distance) P-C4' energy: -62.864
flat angles C4'-P-C4' energy: -56.728
flat angles P-C4'-P energy: -45.527
tors. eta vs tors. theta energy: -41.721
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -1248.717000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.717000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.293110 (E_RNA)
where:
Base-Base interactions energy: -871.515
where: short stacking energy: -379.190
Base-Backbone interact. energy: -2.491
local terms energy: -375.287297
where:
bonds (distance) C4'-P energy: -67.496
bonds (distance) P-C4' energy: -60.112
flat angles C4'-P-C4' energy: -86.098
flat angles P-C4'-P energy: -51.796
tors. eta vs tors. theta energy: -109.786
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: 10
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -1192.617884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.617884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.051311 (E_RNA)
where:
Base-Base interactions energy: -818.873
where: short stacking energy: -355.192
Base-Backbone interact. energy: -0.556
local terms energy: -373.623019
where:
bonds (distance) C4'-P energy: -74.938
bonds (distance) P-C4' energy: -69.888
flat angles C4'-P-C4' energy: -77.966
flat angles P-C4'-P energy: -39.655
tors. eta vs tors. theta energy: -111.175
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: 3, replica: 4
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -1154.536439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.536439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.861923 (E_RNA)
where:
Base-Base interactions energy: -816.932
where: short stacking energy: -341.010
Base-Backbone interact. energy: -0.370
local terms energy: -337.560172
where:
bonds (distance) C4'-P energy: -65.968
bonds (distance) P-C4' energy: -67.266
flat angles C4'-P-C4' energy: -74.574
flat angles P-C4'-P energy: -34.990
tors. eta vs tors. theta energy: -94.762
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -1104.350558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.350558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.650583 (E_RNA)
where:
Base-Base interactions energy: -735.835
where: short stacking energy: -335.860
Base-Backbone interact. energy: -0.510
local terms energy: -368.304737
where:
bonds (distance) C4'-P energy: -57.813
bonds (distance) P-C4' energy: -69.201
flat angles C4'-P-C4' energy: -80.539
flat angles P-C4'-P energy: -52.282
tors. eta vs tors. theta energy: -108.469
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: 5, replica: 7
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -1057.600546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.600546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.308334 (E_RNA)
where:
Base-Base interactions energy: -730.835
where: short stacking energy: -309.264
Base-Backbone interact. energy: 2.320
local terms energy: -329.793130
where:
bonds (distance) C4'-P energy: -64.256
bonds (distance) P-C4' energy: -61.953
flat angles C4'-P-C4' energy: -63.910
flat angles P-C4'-P energy: -47.975
tors. eta vs tors. theta energy: -91.699
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: 6, replica: 8
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -925.332924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.332924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.863837 (E_RNA)
where:
Base-Base interactions energy: -608.688
where: short stacking energy: -249.445
Base-Backbone interact. energy: 0.189
local terms energy: -317.365662
where:
bonds (distance) C4'-P energy: -54.603
bonds (distance) P-C4' energy: -70.021
flat angles C4'-P-C4' energy: -80.994
flat angles P-C4'-P energy: -49.142
tors. eta vs tors. theta energy: -62.605
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -991.276552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.276552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.569563 (E_RNA)
where:
Base-Base interactions energy: -673.701
where: short stacking energy: -288.163
Base-Backbone interact. energy: 2.437
local terms energy: -321.305710
where:
bonds (distance) C4'-P energy: -56.412
bonds (distance) P-C4' energy: -67.778
flat angles C4'-P-C4' energy: -66.427
flat angles P-C4'-P energy: -40.093
tors. eta vs tors. theta energy: -90.594
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: 8, replica: 1
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -790.409416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.409416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.101863 (E_RNA)
where:
Base-Base interactions energy: -521.693
where: short stacking energy: -226.825
Base-Backbone interact. energy: 0.157
local terms energy: -270.565716
where:
bonds (distance) C4'-P energy: -67.428
bonds (distance) P-C4' energy: -59.984
flat angles C4'-P-C4' energy: -62.267
flat angles P-C4'-P energy: -33.524
tors. eta vs tors. theta energy: -47.363
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: 9, replica: 6
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -780.462322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.462322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.623952 (E_RNA)
where:
Base-Base interactions energy: -532.102
where: short stacking energy: -217.026
Base-Backbone interact. energy: 0.647
local terms energy: -249.168851
where:
bonds (distance) C4'-P energy: -42.153
bonds (distance) P-C4' energy: -59.632
flat angles C4'-P-C4' energy: -64.059
flat angles P-C4'-P energy: -28.327
tors. eta vs tors. theta energy: -54.998
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -757.591529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.591529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.344312 (E_RNA)
where:
Base-Base interactions energy: -515.589
where: short stacking energy: -199.854
Base-Backbone interact. energy: 4.222
local terms energy: -246.976836
where:
bonds (distance) C4'-P energy: -51.406
bonds (distance) P-C4' energy: -73.381
flat angles C4'-P-C4' energy: -50.740
flat angles P-C4'-P energy: -31.355
tors. eta vs tors. theta energy: -40.095
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -1232.769184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.769184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.235853 (E_RNA)
where:
Base-Base interactions energy: -851.073
where: short stacking energy: -355.791
Base-Backbone interact. energy: -0.741
local terms energy: -381.421116
where:
bonds (distance) C4'-P energy: -71.784
bonds (distance) P-C4' energy: -68.968
flat angles C4'-P-C4' energy: -80.791
flat angles P-C4'-P energy: -51.398
tors. eta vs tors. theta energy: -108.480
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: 2, replica: 10
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -1182.272614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.272614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.288846 (E_RNA)
where:
Base-Base interactions energy: -813.444
where: short stacking energy: -346.867
Base-Backbone interact. energy: -1.878
local terms energy: -369.966447
where:
bonds (distance) C4'-P energy: -67.731
bonds (distance) P-C4' energy: -73.392
flat angles C4'-P-C4' energy: -71.761
flat angles P-C4'-P energy: -53.937
tors. eta vs tors. theta energy: -103.146
Dist. restrs. and SS energy: 3.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -1151.227731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.227731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.686223 (E_RNA)
where:
Base-Base interactions energy: -804.136
where: short stacking energy: -339.400
Base-Backbone interact. energy: -0.020
local terms energy: -347.530103
where:
bonds (distance) C4'-P energy: -63.670
bonds (distance) P-C4' energy: -53.331
flat angles C4'-P-C4' energy: -81.148
flat angles P-C4'-P energy: -47.852
tors. eta vs tors. theta energy: -101.529
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -1110.303223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.303223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.131335 (E_RNA)
where:
Base-Base interactions energy: -762.298
where: short stacking energy: -326.413
Base-Backbone interact. energy: -2.200
local terms energy: -346.633614
where:
bonds (distance) C4'-P energy: -56.063
bonds (distance) P-C4' energy: -73.973
flat angles C4'-P-C4' energy: -71.600
flat angles P-C4'-P energy: -47.811
tors. eta vs tors. theta energy: -97.186
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: 3
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -1101.269512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.269512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.338566 (E_RNA)
where:
Base-Base interactions energy: -746.329
where: short stacking energy: -338.230
Base-Backbone interact. energy: -0.771
local terms energy: -355.239433
where:
bonds (distance) C4'-P energy: -63.906
bonds (distance) P-C4' energy: -56.371
flat angles C4'-P-C4' energy: -75.576
flat angles P-C4'-P energy: -53.035
tors. eta vs tors. theta energy: -106.352
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: 6, replica: 2
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -967.676922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.676922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.154581 (E_RNA)
where:
Base-Base interactions energy: -667.330
where: short stacking energy: -299.057
Base-Backbone interact. energy: -0.355
local terms energy: -300.469435
where:
bonds (distance) C4'-P energy: -51.443
bonds (distance) P-C4' energy: -59.411
flat angles C4'-P-C4' energy: -66.693
flat angles P-C4'-P energy: -40.588
tors. eta vs tors. theta energy: -82.334
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: 7, replica: 8
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -909.285626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.285626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.670048 (E_RNA)
where:
Base-Base interactions energy: -612.104
where: short stacking energy: -266.366
Base-Backbone interact. energy: 0.510
local terms energy: -298.076212
where:
bonds (distance) C4'-P energy: -49.022
bonds (distance) P-C4' energy: -57.021
flat angles C4'-P-C4' energy: -76.916
flat angles P-C4'-P energy: -40.694
tors. eta vs tors. theta energy: -74.423
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -828.148260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.148260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.428371 (E_RNA)
where:
Base-Base interactions energy: -525.488
where: short stacking energy: -231.777
Base-Backbone interact. energy: -1.069
local terms energy: -302.871949
where:
bonds (distance) C4'-P energy: -65.674
bonds (distance) P-C4' energy: -69.626
flat angles C4'-P-C4' energy: -64.721
flat angles P-C4'-P energy: -45.658
tors. eta vs tors. theta energy: -57.192
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: 9, replica: 1
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -792.264803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.264803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.781473 (E_RNA)
where:
Base-Base interactions energy: -536.540
where: short stacking energy: -227.264
Base-Backbone interact. energy: 2.055
local terms energy: -258.296195
where:
bonds (distance) C4'-P energy: -55.648
bonds (distance) P-C4' energy: -65.155
flat angles C4'-P-C4' energy: -55.520
flat angles P-C4'-P energy: -28.491
tors. eta vs tors. theta energy: -53.481
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: 10, replica: 5
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -753.311134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.311134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.333222 (E_RNA)
where:
Base-Base interactions energy: -512.871
where: short stacking energy: -203.306
Base-Backbone interact. energy: -2.385
local terms energy: -244.076909
where:
bonds (distance) C4'-P energy: -61.504
bonds (distance) P-C4' energy: -48.997
flat angles C4'-P-C4' energy: -59.470
flat angles P-C4'-P energy: -37.936
tors. eta vs tors. theta energy: -36.170
Dist. restrs. and SS energy: 6.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -1232.210044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.210044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.633473 (E_RNA)
where:
Base-Base interactions energy: -865.825
where: short stacking energy: -372.365
Base-Backbone interact. energy: -2.376
local terms energy: -364.433099
where:
bonds (distance) C4'-P energy: -59.451
bonds (distance) P-C4' energy: -77.276
flat angles C4'-P-C4' energy: -72.844
flat angles P-C4'-P energy: -50.652
tors. eta vs tors. theta energy: -104.210
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: 10
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -1207.813826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.813826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.074405 (E_RNA)
where:
Base-Base interactions energy: -826.932
where: short stacking energy: -355.870
Base-Backbone interact. energy: 1.008
local terms energy: -382.150690
where:
bonds (distance) C4'-P energy: -76.406
bonds (distance) P-C4' energy: -68.072
flat angles C4'-P-C4' energy: -79.985
flat angles P-C4'-P energy: -55.814
tors. eta vs tors. theta energy: -101.873
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -1190.682695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.682695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.408137 (E_RNA)
where:
Base-Base interactions energy: -842.262
where: short stacking energy: -358.202
Base-Backbone interact. energy: -1.137
local terms energy: -348.009598
where:
bonds (distance) C4'-P energy: -61.882
bonds (distance) P-C4' energy: -52.778
flat angles C4'-P-C4' energy: -80.756
flat angles P-C4'-P energy: -48.178
tors. eta vs tors. theta energy: -104.416
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: 4, replica: 7
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -1098.327634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.327634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.434629 (E_RNA)
where:
Base-Base interactions energy: -759.320
where: short stacking energy: -328.901
Base-Backbone interact. energy: 0.124
local terms energy: -340.238740
where:
bonds (distance) C4'-P energy: -60.059
bonds (distance) P-C4' energy: -68.461
flat angles C4'-P-C4' energy: -67.798
flat angles P-C4'-P energy: -52.873
tors. eta vs tors. theta energy: -91.047
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: 250
Temperature: 1.100000
Total energy: -1099.777902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.777902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.428845 (E_RNA)
where:
Base-Base interactions energy: -744.872
where: short stacking energy: -341.176
Base-Backbone interact. energy: -1.238
local terms energy: -354.319126
where:
bonds (distance) C4'-P energy: -59.447
bonds (distance) P-C4' energy: -68.954
flat angles C4'-P-C4' energy: -77.440
flat angles P-C4'-P energy: -44.190
tors. eta vs tors. theta energy: -104.288
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: 2
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -961.507021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.507021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.563348 (E_RNA)
where:
Base-Base interactions energy: -656.723
where: short stacking energy: -273.803
Base-Backbone interact. energy: 0.372
local terms energy: -306.212336
where:
bonds (distance) C4'-P energy: -66.609
bonds (distance) P-C4' energy: -60.881
flat angles C4'-P-C4' energy: -66.690
flat angles P-C4'-P energy: -35.387
tors. eta vs tors. theta energy: -76.645
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -942.154964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.154964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.000644 (E_RNA)
where:
Base-Base interactions energy: -623.979
where: short stacking energy: -273.954
Base-Backbone interact. energy: -2.531
local terms energy: -317.490976
where:
bonds (distance) C4'-P energy: -67.162
bonds (distance) P-C4' energy: -63.202
flat angles C4'-P-C4' energy: -64.024
flat angles P-C4'-P energy: -47.030
tors. eta vs tors. theta energy: -76.073
Dist. restrs. and SS energy: 1.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -767.154379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.154379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.909921 (E_RNA)
where:
Base-Base interactions energy: -495.154
where: short stacking energy: -215.507
Base-Backbone interact. energy: -1.408
local terms energy: -271.348862
where:
bonds (distance) C4'-P energy: -58.316
bonds (distance) P-C4' energy: -50.547
flat angles C4'-P-C4' energy: -73.506
flat angles P-C4'-P energy: -31.035
tors. eta vs tors. theta energy: -57.946
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: 9, replica: 1
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -741.497578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.497578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.403092 (E_RNA)
where:
Base-Base interactions energy: -506.171
where: short stacking energy: -229.940
Base-Backbone interact. energy: -0.779
local terms energy: -235.453375
where:
bonds (distance) C4'-P energy: -40.176
bonds (distance) P-C4' energy: -47.017
flat angles C4'-P-C4' energy: -61.224
flat angles P-C4'-P energy: -38.840
tors. eta vs tors. theta energy: -48.196
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: 10, replica: 5
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -718.635541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.635541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.395790 (E_RNA)
where:
Base-Base interactions energy: -481.968
where: short stacking energy: -217.896
Base-Backbone interact. energy: -0.388
local terms energy: -237.040114
where:
bonds (distance) C4'-P energy: -58.968
bonds (distance) P-C4' energy: -51.582
flat angles C4'-P-C4' energy: -52.015
flat angles P-C4'-P energy: -30.792
tors. eta vs tors. theta energy: -43.682
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -1245.353334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.353334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.886927 (E_RNA)
where:
Base-Base interactions energy: -862.153
where: short stacking energy: -368.670
Base-Backbone interact. energy: -2.246
local terms energy: -381.487338
where:
bonds (distance) C4'-P energy: -66.385
bonds (distance) P-C4' energy: -71.403
flat angles C4'-P-C4' energy: -82.192
flat angles P-C4'-P energy: -53.352
tors. eta vs tors. theta energy: -108.155
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: 4
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -1188.261608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.261608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.600376 (E_RNA)
where:
Base-Base interactions energy: -830.480
where: short stacking energy: -359.168
Base-Backbone interact. energy: -0.718
local terms energy: -357.402166
where:
bonds (distance) C4'-P energy: -60.615
bonds (distance) P-C4' energy: -67.571
flat angles C4'-P-C4' energy: -80.444
flat angles P-C4'-P energy: -58.603
tors. eta vs tors. theta energy: -90.169
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -1164.366919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.366919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.095009 (E_RNA)
where:
Base-Base interactions energy: -796.596
where: short stacking energy: -338.868
Base-Backbone interact. energy: -0.904
local terms energy: -367.595040
where:
bonds (distance) C4'-P energy: -62.577
bonds (distance) P-C4' energy: -67.094
flat angles C4'-P-C4' energy: -78.057
flat angles P-C4'-P energy: -55.555
tors. eta vs tors. theta energy: -104.312
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: 4, replica: 7
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -1085.492250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.492250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.172033 (E_RNA)
where:
Base-Base interactions energy: -742.819
where: short stacking energy: -329.115
Base-Backbone interact. energy: -0.082
local terms energy: -343.271692
where:
bonds (distance) C4'-P energy: -52.348
bonds (distance) P-C4' energy: -73.308
flat angles C4'-P-C4' energy: -68.694
flat angles P-C4'-P energy: -51.939
tors. eta vs tors. theta energy: -96.983
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: 3
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -1096.059740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.059740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.916169 (E_RNA)
where:
Base-Base interactions energy: -756.983
where: short stacking energy: -314.542
Base-Backbone interact. energy: -0.170
local terms energy: -339.763273
where:
bonds (distance) C4'-P energy: -65.292
bonds (distance) P-C4' energy: -69.525
flat angles C4'-P-C4' energy: -66.265
flat angles P-C4'-P energy: -41.045
tors. eta vs tors. theta energy: -97.635
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: 6, replica: 2
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -926.046983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.046983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.855554 (E_RNA)
where:
Base-Base interactions energy: -636.470
where: short stacking energy: -276.056
Base-Backbone interact. energy: -0.966
local terms energy: -289.419551
where:
bonds (distance) C4'-P energy: -58.499
bonds (distance) P-C4' energy: -59.719
flat angles C4'-P-C4' energy: -62.807
flat angles P-C4'-P energy: -38.894
tors. eta vs tors. theta energy: -69.501
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: 7, replica: 8
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -880.848585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.848585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.250218 (E_RNA)
where:
Base-Base interactions energy: -592.145
where: short stacking energy: -245.628
Base-Backbone interact. energy: -1.326
local terms energy: -287.778726
where:
bonds (distance) C4'-P energy: -69.920
bonds (distance) P-C4' energy: -57.561
flat angles C4'-P-C4' energy: -58.955
flat angles P-C4'-P energy: -43.212
tors. eta vs tors. theta energy: -58.130
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -766.884386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.884386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.155297 (E_RNA)
where:
Base-Base interactions energy: -517.711
where: short stacking energy: -213.658
Base-Backbone interact. energy: 0.821
local terms energy: -251.265637
where:
bonds (distance) C4'-P energy: -46.560
bonds (distance) P-C4' energy: -58.419
flat angles C4'-P-C4' energy: -58.692
flat angles P-C4'-P energy: -34.860
tors. eta vs tors. theta energy: -52.734
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: 9, replica: 1
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -814.340581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.340581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.006408 (E_RNA)
where:
Base-Base interactions energy: -541.641
where: short stacking energy: -246.803
Base-Backbone interact. energy: 0.742
local terms energy: -274.107438
where:
bonds (distance) C4'-P energy: -51.827
bonds (distance) P-C4' energy: -67.827
flat angles C4'-P-C4' energy: -54.867
flat angles P-C4'-P energy: -41.942
tors. eta vs tors. theta energy: -57.644
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: 10, replica: 5
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -771.357361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.357361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.983192 (E_RNA)
where:
Base-Base interactions energy: -536.765
where: short stacking energy: -216.333
Base-Backbone interact. energy: 0.739
local terms energy: -235.957677
where:
bonds (distance) C4'-P energy: -50.875
bonds (distance) P-C4' energy: -58.049
flat angles C4'-P-C4' energy: -50.611
flat angles P-C4'-P energy: -37.977
tors. eta vs tors. theta energy: -38.446
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -1251.291796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.291796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.483002 (E_RNA)
where:
Base-Base interactions energy: -867.048
where: short stacking energy: -369.821
Base-Backbone interact. energy: -1.658
local terms energy: -383.776996
where:
bonds (distance) C4'-P energy: -72.394
bonds (distance) P-C4' energy: -70.418
flat angles C4'-P-C4' energy: -82.899
flat angles P-C4'-P energy: -46.382
tors. eta vs tors. theta energy: -111.683
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -1199.755315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.755315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.137881 (E_RNA)
where:
Base-Base interactions energy: -829.971
where: short stacking energy: -336.423
Base-Backbone interact. energy: -0.709
local terms energy: -369.457537
where:
bonds (distance) C4'-P energy: -74.666
bonds (distance) P-C4' energy: -66.286
flat angles C4'-P-C4' energy: -83.088
flat angles P-C4'-P energy: -47.161
tors. eta vs tors. theta energy: -98.257
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: 3, replica: 10
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -1171.217899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.217899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.660755 (E_RNA)
where:
Base-Base interactions energy: -797.672
where: short stacking energy: -343.070
Base-Backbone interact. energy: -2.161
local terms energy: -371.828160
where:
bonds (distance) C4'-P energy: -66.991
bonds (distance) P-C4' energy: -66.630
flat angles C4'-P-C4' energy: -79.366
flat angles P-C4'-P energy: -57.861
tors. eta vs tors. theta energy: -100.980
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -1069.974847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.974847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.916150 (E_RNA)
where:
Base-Base interactions energy: -726.180
where: short stacking energy: -333.163
Base-Backbone interact. energy: -1.416
local terms energy: -343.320588
where:
bonds (distance) C4'-P energy: -60.588
bonds (distance) P-C4' energy: -64.849
flat angles C4'-P-C4' energy: -74.598
flat angles P-C4'-P energy: -52.803
tors. eta vs tors. theta energy: -90.483
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -1096.777864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.777864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.210319 (E_RNA)
where:
Base-Base interactions energy: -750.596
where: short stacking energy: -330.691
Base-Backbone interact. energy: -1.352
local terms energy: -345.262562
where:
bonds (distance) C4'-P energy: -62.812
bonds (distance) P-C4' energy: -59.659
flat angles C4'-P-C4' energy: -71.957
flat angles P-C4'-P energy: -45.390
tors. eta vs tors. theta energy: -105.444
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -949.638626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.638626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.434953 (E_RNA)
where:
Base-Base interactions energy: -635.152
where: short stacking energy: -271.398
Base-Backbone interact. energy: -0.407
local terms energy: -316.876320
where:
bonds (distance) C4'-P energy: -67.294
bonds (distance) P-C4' energy: -56.409
flat angles C4'-P-C4' energy: -69.278
flat angles P-C4'-P energy: -46.164
tors. eta vs tors. theta energy: -77.731
Dist. restrs. and SS energy: 2.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -911.623371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.623371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.045754 (E_RNA)
where:
Base-Base interactions energy: -588.462
where: short stacking energy: -275.135
Base-Backbone interact. energy: -1.038
local terms energy: -322.546091
where:
bonds (distance) C4'-P energy: -68.223
bonds (distance) P-C4' energy: -70.728
flat angles C4'-P-C4' energy: -72.528
flat angles P-C4'-P energy: -39.074
tors. eta vs tors. theta energy: -71.993
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -808.286079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.286079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.334890 (E_RNA)
where:
Base-Base interactions energy: -548.063
where: short stacking energy: -236.685
Base-Backbone interact. energy: -0.674
local terms energy: -260.597623
where:
bonds (distance) C4'-P energy: -49.093
bonds (distance) P-C4' energy: -44.174
flat angles C4'-P-C4' energy: -68.907
flat angles P-C4'-P energy: -38.109
tors. eta vs tors. theta energy: -60.314
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: 9, replica: 5
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -782.765629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.765629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.142781 (E_RNA)
where:
Base-Base interactions energy: -543.309
where: short stacking energy: -229.022
Base-Backbone interact. energy: 0.666
local terms energy: -241.500025
where:
bonds (distance) C4'-P energy: -45.900
bonds (distance) P-C4' energy: -58.849
flat angles C4'-P-C4' energy: -57.431
flat angles P-C4'-P energy: -28.941
tors. eta vs tors. theta energy: -50.380
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: 10, replica: 1
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -779.912567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.912567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.987614 (E_RNA)
where:
Base-Base interactions energy: -506.321
where: short stacking energy: -230.839
Base-Backbone interact. energy: 2.449
local terms energy: -277.115722
where:
bonds (distance) C4'-P energy: -59.836
bonds (distance) P-C4' energy: -67.422
flat angles C4'-P-C4' energy: -60.069
flat angles P-C4'-P energy: -38.214
tors. eta vs tors. theta energy: -51.574
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: 1, replica: 9
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -1245.944524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.944524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.068280 (E_RNA)
where:
Base-Base interactions energy: -865.913
where: short stacking energy: -377.937
Base-Backbone interact. energy: -1.561
local terms energy: -378.594203
where:
bonds (distance) C4'-P energy: -65.578
bonds (distance) P-C4' energy: -68.165
flat angles C4'-P-C4' energy: -82.565
flat angles P-C4'-P energy: -48.824
tors. eta vs tors. theta energy: -113.462
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -1223.032044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.032044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.317261 (E_RNA)
where:
Base-Base interactions energy: -842.736
where: short stacking energy: -343.385
Base-Backbone interact. energy: 1.891
local terms energy: -382.472710
where:
bonds (distance) C4'-P energy: -70.390
bonds (distance) P-C4' energy: -73.497
flat angles C4'-P-C4' energy: -79.246
flat angles P-C4'-P energy: -60.576
tors. eta vs tors. theta energy: -98.764
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -1155.148576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.148576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.382467 (E_RNA)
where:
Base-Base interactions energy: -782.665
where: short stacking energy: -324.490
Base-Backbone interact. energy: -1.996
local terms energy: -370.721110
where:
bonds (distance) C4'-P energy: -71.502
bonds (distance) P-C4' energy: -71.160
flat angles C4'-P-C4' energy: -77.522
flat angles P-C4'-P energy: -57.694
tors. eta vs tors. theta energy: -92.844
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -1135.690534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.690534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.333664 (E_RNA)
where:
Base-Base interactions energy: -779.040
where: short stacking energy: -346.626
Base-Backbone interact. energy: -1.560
local terms energy: -355.733546
where:
bonds (distance) C4'-P energy: -60.966
bonds (distance) P-C4' energy: -62.454
flat angles C4'-P-C4' energy: -72.282
flat angles P-C4'-P energy: -48.656
tors. eta vs tors. theta energy: -111.375
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -1062.658020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.658020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.088076 (E_RNA)
where:
Base-Base interactions energy: -726.601
where: short stacking energy: -318.277
Base-Backbone interact. energy: -0.871
local terms energy: -335.615985
where:
bonds (distance) C4'-P energy: -60.773
bonds (distance) P-C4' energy: -70.995
flat angles C4'-P-C4' energy: -69.206
flat angles P-C4'-P energy: -46.115
tors. eta vs tors. theta energy: -88.527
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -1000.999259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.999259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.394986 (E_RNA)
where:
Base-Base interactions energy: -691.855
where: short stacking energy: -299.977
Base-Backbone interact. energy: -1.651
local terms energy: -307.888439
where:
bonds (distance) C4'-P energy: -59.506
bonds (distance) P-C4' energy: -57.482
flat angles C4'-P-C4' energy: -63.925
flat angles P-C4'-P energy: -41.050
tors. eta vs tors. theta energy: -85.925
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -891.843973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.843973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.356358 (E_RNA)
where:
Base-Base interactions energy: -608.471
where: short stacking energy: -250.429
Base-Backbone interact. energy: -1.529
local terms energy: -282.356039
where:
bonds (distance) C4'-P energy: -48.672
bonds (distance) P-C4' energy: -69.684
flat angles C4'-P-C4' energy: -66.005
flat angles P-C4'-P energy: -33.355
tors. eta vs tors. theta energy: -64.640
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: 8, replica: 6
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -784.322542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.322542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.175497 (E_RNA)
where:
Base-Base interactions energy: -525.568
where: short stacking energy: -206.281
Base-Backbone interact. energy: -0.636
local terms energy: -258.971043
where:
bonds (distance) C4'-P energy: -58.441
bonds (distance) P-C4' energy: -58.051
flat angles C4'-P-C4' energy: -54.231
flat angles P-C4'-P energy: -34.276
tors. eta vs tors. theta energy: -53.973
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: 9, replica: 5
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -779.556074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.556074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.290576 (E_RNA)
where:
Base-Base interactions energy: -519.046
where: short stacking energy: -235.241
Base-Backbone interact. energy: -0.247
local terms energy: -261.998153
where:
bonds (distance) C4'-P energy: -46.584
bonds (distance) P-C4' energy: -48.014
flat angles C4'-P-C4' energy: -65.113
flat angles P-C4'-P energy: -39.547
tors. eta vs tors. theta energy: -62.740
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: 10, replica: 1
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -748.716568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.716568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.462988 (E_RNA)
where:
Base-Base interactions energy: -510.611
where: short stacking energy: -207.921
Base-Backbone interact. energy: -0.716
local terms energy: -239.136502
where:
bonds (distance) C4'-P energy: -41.635
bonds (distance) P-C4' energy: -59.386
flat angles C4'-P-C4' energy: -60.498
flat angles P-C4'-P energy: -31.460
tors. eta vs tors. theta energy: -46.158
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: 1, replica: 9
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -1254.398407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.398407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.094361 (E_RNA)
where:
Base-Base interactions energy: -878.606
where: short stacking energy: -376.876
Base-Backbone interact. energy: -2.272
local terms energy: -374.215799
where:
bonds (distance) C4'-P energy: -67.169
bonds (distance) P-C4' energy: -66.455
flat angles C4'-P-C4' energy: -84.795
flat angles P-C4'-P energy: -48.310
tors. eta vs tors. theta energy: -107.487
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -1238.321476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.321476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.552532 (E_RNA)
where:
Base-Base interactions energy: -873.895
where: short stacking energy: -356.262
Base-Backbone interact. energy: -1.140
local terms energy: -363.517144
where:
bonds (distance) C4'-P energy: -63.987
bonds (distance) P-C4' energy: -61.642
flat angles C4'-P-C4' energy: -87.819
flat angles P-C4'-P energy: -50.074
tors. eta vs tors. theta energy: -99.995
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -1135.225834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.225834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.730413 (E_RNA)
where:
Base-Base interactions energy: -787.226
where: short stacking energy: -346.886
Base-Backbone interact. energy: -0.812
local terms energy: -347.692641
where:
bonds (distance) C4'-P energy: -69.839
bonds (distance) P-C4' energy: -62.363
flat angles C4'-P-C4' energy: -75.456
flat angles P-C4'-P energy: -39.611
tors. eta vs tors. theta energy: -100.423
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -1122.107821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.107821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.935389 (E_RNA)
where:
Base-Base interactions energy: -781.291
where: short stacking energy: -356.669
Base-Backbone interact. energy: -0.590
local terms energy: -341.054058
where:
bonds (distance) C4'-P energy: -70.605
bonds (distance) P-C4' energy: -65.665
flat angles C4'-P-C4' energy: -67.253
flat angles P-C4'-P energy: -39.579
tors. eta vs tors. theta energy: -97.952
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: 2
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -1007.672499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.672499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.678174 (E_RNA)
where:
Base-Base interactions energy: -679.086
where: short stacking energy: -296.259
Base-Backbone interact. energy: 1.175
local terms energy: -330.767240
where:
bonds (distance) C4'-P energy: -62.580
bonds (distance) P-C4' energy: -61.998
flat angles C4'-P-C4' energy: -73.946
flat angles P-C4'-P energy: -42.872
tors. eta vs tors. theta energy: -89.371
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -1031.267137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.267137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.843601 (E_RNA)
where:
Base-Base interactions energy: -709.943
where: short stacking energy: -320.506
Base-Backbone interact. energy: 0.351
local terms energy: -322.251088
where:
bonds (distance) C4'-P energy: -63.546
bonds (distance) P-C4' energy: -54.232
flat angles C4'-P-C4' energy: -71.645
flat angles P-C4'-P energy: -43.860
tors. eta vs tors. theta energy: -88.969
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -879.607566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.607566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.348781 (E_RNA)
where:
Base-Base interactions energy: -594.532
where: short stacking energy: -242.981
Base-Backbone interact. energy: -0.897
local terms energy: -287.920345
where:
bonds (distance) C4'-P energy: -51.620
bonds (distance) P-C4' energy: -70.586
flat angles C4'-P-C4' energy: -60.469
flat angles P-C4'-P energy: -37.549
tors. eta vs tors. theta energy: -67.696
Dist. restrs. and SS energy: 3.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -814.441727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.441727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.176112 (E_RNA)
where:
Base-Base interactions energy: -541.278
where: short stacking energy: -228.489
Base-Backbone interact. energy: -0.806
local terms energy: -276.091419
where:
bonds (distance) C4'-P energy: -62.346
bonds (distance) P-C4' energy: -68.328
flat angles C4'-P-C4' energy: -58.040
flat angles P-C4'-P energy: -35.792
tors. eta vs tors. theta energy: -51.586
Dist. restrs. and SS energy: 3.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -801.354638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.354638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.993865 (E_RNA)
where:
Base-Base interactions energy: -526.787
where: short stacking energy: -219.900
Base-Backbone interact. energy: -0.856
local terms energy: -274.350743
where:
bonds (distance) C4'-P energy: -58.546
bonds (distance) P-C4' energy: -62.130
flat angles C4'-P-C4' energy: -64.973
flat angles P-C4'-P energy: -41.230
tors. eta vs tors. theta energy: -47.472
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -774.541020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.541020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.946726 (E_RNA)
where:
Base-Base interactions energy: -502.542
where: short stacking energy: -221.741
Base-Backbone interact. energy: -1.611
local terms energy: -270.794053
where:
bonds (distance) C4'-P energy: -46.537
bonds (distance) P-C4' energy: -60.932
flat angles C4'-P-C4' energy: -58.166
flat angles P-C4'-P energy: -49.197
tors. eta vs tors. theta energy: -55.962
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -1251.911222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.911222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.464878 (E_RNA)
where:
Base-Base interactions energy: -878.330
where: short stacking energy: -361.950
Base-Backbone interact. energy: 0.080
local terms energy: -374.215228
where:
bonds (distance) C4'-P energy: -61.129
bonds (distance) P-C4' energy: -70.180
flat angles C4'-P-C4' energy: -80.416
flat angles P-C4'-P energy: -50.813
tors. eta vs tors. theta energy: -111.678
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: 2, replica: 4
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -1195.770664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.770664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.322370 (E_RNA)
where:
Base-Base interactions energy: -834.208
where: short stacking energy: -365.246
Base-Backbone interact. energy: 0.098
local terms energy: -362.212417
where:
bonds (distance) C4'-P energy: -66.134
bonds (distance) P-C4' energy: -62.473
flat angles C4'-P-C4' energy: -78.908
flat angles P-C4'-P energy: -53.186
tors. eta vs tors. theta energy: -101.512
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -1157.740303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.740303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.173409 (E_RNA)
where:
Base-Base interactions energy: -790.585
where: short stacking energy: -362.330
Base-Backbone interact. energy: -3.366
local terms energy: -364.222503
where:
bonds (distance) C4'-P energy: -69.661
bonds (distance) P-C4' energy: -59.100
flat angles C4'-P-C4' energy: -76.151
flat angles P-C4'-P energy: -48.987
tors. eta vs tors. theta energy: -110.324
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: 10
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -1103.728597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.728597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.196770 (E_RNA)
where:
Base-Base interactions energy: -741.225
where: short stacking energy: -316.051
Base-Backbone interact. energy: -1.677
local terms energy: -361.294829
where:
bonds (distance) C4'-P energy: -59.210
bonds (distance) P-C4' energy: -72.649
flat angles C4'-P-C4' energy: -84.631
flat angles P-C4'-P energy: -48.963
tors. eta vs tors. theta energy: -95.843
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: 2
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -1025.596794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.596794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.705031 (E_RNA)
where:
Base-Base interactions energy: -707.802
where: short stacking energy: -312.635
Base-Backbone interact. energy: 2.217
local terms energy: -321.120043
where:
bonds (distance) C4'-P energy: -58.392
bonds (distance) P-C4' energy: -61.357
flat angles C4'-P-C4' energy: -67.219
flat angles P-C4'-P energy: -46.284
tors. eta vs tors. theta energy: -87.868
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -1013.339512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.339512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.846744 (E_RNA)
where:
Base-Base interactions energy: -680.192
where: short stacking energy: -290.810
Base-Backbone interact. energy: -0.742
local terms energy: -332.912602
where:
bonds (distance) C4'-P energy: -65.619
bonds (distance) P-C4' energy: -60.683
flat angles C4'-P-C4' energy: -70.725
flat angles P-C4'-P energy: -47.403
tors. eta vs tors. theta energy: -88.482
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -929.462426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.462426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.181094 (E_RNA)
where:
Base-Base interactions energy: -620.029
where: short stacking energy: -260.485
Base-Backbone interact. energy: -1.693
local terms energy: -308.459250
where:
bonds (distance) C4'-P energy: -59.806
bonds (distance) P-C4' energy: -67.291
flat angles C4'-P-C4' energy: -70.037
flat angles P-C4'-P energy: -41.843
tors. eta vs tors. theta energy: -69.483
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: 8, replica: 6
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -818.882024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.882024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.548724 (E_RNA)
where:
Base-Base interactions energy: -546.341
where: short stacking energy: -227.076
Base-Backbone interact. energy: -0.522
local terms energy: -272.686463
where:
bonds (distance) C4'-P energy: -54.252
bonds (distance) P-C4' energy: -68.632
flat angles C4'-P-C4' energy: -63.278
flat angles P-C4'-P energy: -31.253
tors. eta vs tors. theta energy: -55.272
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -827.514082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.514082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.313097 (E_RNA)
where:
Base-Base interactions energy: -553.139
where: short stacking energy: -236.636
Base-Backbone interact. energy: -2.925
local terms energy: -272.249631
where:
bonds (distance) C4'-P energy: -56.770
bonds (distance) P-C4' energy: -62.263
flat angles C4'-P-C4' energy: -65.663
flat angles P-C4'-P energy: -36.507
tors. eta vs tors. theta energy: -51.046
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -775.914415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.914415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.257053 (E_RNA)
where:
Base-Base interactions energy: -516.535
where: short stacking energy: -207.020
Base-Backbone interact. energy: -0.873
local terms energy: -258.849635
where:
bonds (distance) C4'-P energy: -53.812
bonds (distance) P-C4' energy: -61.810
flat angles C4'-P-C4' energy: -54.556
flat angles P-C4'-P energy: -41.610
tors. eta vs tors. theta energy: -47.062
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: 1, replica: 9
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -1241.368405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.368405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.917717 (E_RNA)
where:
Base-Base interactions energy: -858.759
where: short stacking energy: -361.372
Base-Backbone interact. energy: -1.646
local terms energy: -381.512193
where:
bonds (distance) C4'-P energy: -71.175
bonds (distance) P-C4' energy: -71.405
flat angles C4'-P-C4' energy: -77.651
flat angles P-C4'-P energy: -58.412
tors. eta vs tors. theta energy: -102.868
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: 4
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -1225.989800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.989800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.546249 (E_RNA)
where:
Base-Base interactions energy: -859.107
where: short stacking energy: -365.314
Base-Backbone interact. energy: -0.708
local terms energy: -366.731257
where:
bonds (distance) C4'-P energy: -67.626
bonds (distance) P-C4' energy: -69.249
flat angles C4'-P-C4' energy: -75.858
flat angles P-C4'-P energy: -48.584
tors. eta vs tors. theta energy: -105.414
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: 3
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -1164.096799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.096799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.291585 (E_RNA)
where:
Base-Base interactions energy: -787.467
where: short stacking energy: -344.590
Base-Backbone interact. energy: -2.641
local terms energy: -374.184339
where:
bonds (distance) C4'-P energy: -67.376
bonds (distance) P-C4' energy: -71.838
flat angles C4'-P-C4' energy: -68.700
flat angles P-C4'-P energy: -56.063
tors. eta vs tors. theta energy: -110.207
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -1118.655391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.655391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.463949 (E_RNA)
where:
Base-Base interactions energy: -780.380
where: short stacking energy: -336.982
Base-Backbone interact. energy: -1.289
local terms energy: -337.794918
where:
bonds (distance) C4'-P energy: -55.748
bonds (distance) P-C4' energy: -66.851
flat angles C4'-P-C4' energy: -69.846
flat angles P-C4'-P energy: -46.409
tors. eta vs tors. theta energy: -98.941
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: 5, replica: 2
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -1035.073897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.073897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.833148 (E_RNA)
where:
Base-Base interactions energy: -706.262
where: short stacking energy: -300.468
Base-Backbone interact. energy: -1.137
local terms energy: -328.434297
where:
bonds (distance) C4'-P energy: -53.123
bonds (distance) P-C4' energy: -61.211
flat angles C4'-P-C4' energy: -73.857
flat angles P-C4'-P energy: -48.055
tors. eta vs tors. theta energy: -92.188
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: 7
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -976.859319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.859319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.192336 (E_RNA)
where:
Base-Base interactions energy: -659.406
where: short stacking energy: -279.859
Base-Backbone interact. energy: -2.124
local terms energy: -315.662328
where:
bonds (distance) C4'-P energy: -46.234
bonds (distance) P-C4' energy: -80.474
flat angles C4'-P-C4' energy: -64.894
flat angles P-C4'-P energy: -43.254
tors. eta vs tors. theta energy: -80.806
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -920.940267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.940267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.621739 (E_RNA)
where:
Base-Base interactions energy: -626.515
where: short stacking energy: -262.385
Base-Backbone interact. energy: -0.974
local terms energy: -294.132806
where:
bonds (distance) C4'-P energy: -54.484
bonds (distance) P-C4' energy: -65.387
flat angles C4'-P-C4' energy: -67.192
flat angles P-C4'-P energy: -38.018
tors. eta vs tors. theta energy: -69.052
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: 8, replica: 6
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -811.235865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.235865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.289486 (E_RNA)
where:
Base-Base interactions energy: -525.600
where: short stacking energy: -224.618
Base-Backbone interact. energy: 0.490
local terms energy: -287.179341
where:
bonds (distance) C4'-P energy: -46.069
bonds (distance) P-C4' energy: -54.068
flat angles C4'-P-C4' energy: -74.709
flat angles P-C4'-P energy: -49.590
tors. eta vs tors. theta energy: -62.743
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: 9, replica: 1
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -771.542226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.542226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.548282 (E_RNA)
where:
Base-Base interactions energy: -520.020
where: short stacking energy: -232.869
Base-Backbone interact. energy: 2.230
local terms energy: -256.758369
where:
bonds (distance) C4'-P energy: -60.266
bonds (distance) P-C4' energy: -43.395
flat angles C4'-P-C4' energy: -63.237
flat angles P-C4'-P energy: -31.998
tors. eta vs tors. theta energy: -57.863
Dist. restrs. and SS energy: 3.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -755.044758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.044758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.737727 (E_RNA)
where:
Base-Base interactions energy: -497.603
where: short stacking energy: -203.276
Base-Backbone interact. energy: 2.027
local terms energy: -261.162357
where:
bonds (distance) C4'-P energy: -59.067
bonds (distance) P-C4' energy: -56.932
flat angles C4'-P-C4' energy: -57.345
flat angles P-C4'-P energy: -35.628
tors. eta vs tors. theta energy: -52.190
Dist. restrs. and SS energy: 1.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -1241.002653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.002653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.224997 (E_RNA)
where:
Base-Base interactions energy: -853.712
where: short stacking energy: -356.611
Base-Backbone interact. energy: -3.448
local terms energy: -384.064853
where:
bonds (distance) C4'-P energy: -70.200
bonds (distance) P-C4' energy: -65.157
flat angles C4'-P-C4' energy: -83.371
flat angles P-C4'-P energy: -58.020
tors. eta vs tors. theta energy: -107.317
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -1183.937253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.937253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.297507 (E_RNA)
where:
Base-Base interactions energy: -821.599
where: short stacking energy: -355.336
Base-Backbone interact. energy: 0.099
local terms energy: -362.798056
where:
bonds (distance) C4'-P energy: -70.326
bonds (distance) P-C4' energy: -64.249
flat angles C4'-P-C4' energy: -67.457
flat angles P-C4'-P energy: -47.792
tors. eta vs tors. theta energy: -112.974
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -1167.000668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.000668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.840972 (E_RNA)
where:
Base-Base interactions energy: -807.992
where: short stacking energy: -336.904
Base-Backbone interact. energy: -3.396
local terms energy: -356.453262
where:
bonds (distance) C4'-P energy: -67.801
bonds (distance) P-C4' energy: -63.031
flat angles C4'-P-C4' energy: -76.403
flat angles P-C4'-P energy: -55.945
tors. eta vs tors. theta energy: -93.272
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: 4, replica: 10
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -1097.894736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.894736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.848248 (E_RNA)
where:
Base-Base interactions energy: -764.130
where: short stacking energy: -329.694
Base-Backbone interact. energy: -1.527
local terms energy: -334.191434
where:
bonds (distance) C4'-P energy: -66.745
bonds (distance) P-C4' energy: -56.671
flat angles C4'-P-C4' energy: -75.925
flat angles P-C4'-P energy: -45.222
tors. eta vs tors. theta energy: -89.629
Dist. restrs. and SS energy: 1.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -967.144364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.144364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.853142 (E_RNA)
where:
Base-Base interactions energy: -670.674
where: short stacking energy: -291.125
Base-Backbone interact. energy: 0.040
local terms energy: -297.218548
where:
bonds (distance) C4'-P energy: -56.123
bonds (distance) P-C4' energy: -53.843
flat angles C4'-P-C4' energy: -69.440
flat angles P-C4'-P energy: -48.120
tors. eta vs tors. theta energy: -69.692
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -1003.370753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.370753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.991196 (E_RNA)
where:
Base-Base interactions energy: -695.618
where: short stacking energy: -310.124
Base-Backbone interact. energy: -2.252
local terms energy: -306.121350
where:
bonds (distance) C4'-P energy: -51.295
bonds (distance) P-C4' energy: -56.670
flat angles C4'-P-C4' energy: -69.276
flat angles P-C4'-P energy: -41.668
tors. eta vs tors. theta energy: -87.213
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: 7, replica: 8
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -906.508798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.508798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.409434 (E_RNA)
where:
Base-Base interactions energy: -610.908
where: short stacking energy: -265.044
Base-Backbone interact. energy: 1.660
local terms energy: -298.161323
where:
bonds (distance) C4'-P energy: -62.073
bonds (distance) P-C4' energy: -69.320
flat angles C4'-P-C4' energy: -60.192
flat angles P-C4'-P energy: -44.376
tors. eta vs tors. theta energy: -62.200
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -816.615531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.615531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.834094 (E_RNA)
where:
Base-Base interactions energy: -549.626
where: short stacking energy: -235.956
Base-Backbone interact. energy: 5.360
local terms energy: -275.567747
where:
bonds (distance) C4'-P energy: -55.236
bonds (distance) P-C4' energy: -42.533
flat angles C4'-P-C4' energy: -79.832
flat angles P-C4'-P energy: -47.010
tors. eta vs tors. theta energy: -50.956
Dist. restrs. and SS energy: 3.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -759.246573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.246573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.388175 (E_RNA)
where:
Base-Base interactions energy: -505.666
where: short stacking energy: -210.876
Base-Backbone interact. energy: -1.212
local terms energy: -255.509583
where:
bonds (distance) C4'-P energy: -58.635
bonds (distance) P-C4' energy: -62.524
flat angles C4'-P-C4' energy: -53.066
flat angles P-C4'-P energy: -34.964
tors. eta vs tors. theta energy: -46.320
Dist. restrs. and SS energy: 3.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -710.469424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.469424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.155817 (E_RNA)
where:
Base-Base interactions energy: -479.622
where: short stacking energy: -205.745
Base-Backbone interact. energy: -0.174
local terms energy: -231.359933
where:
bonds (distance) C4'-P energy: -46.094
bonds (distance) P-C4' energy: -49.525
flat angles C4'-P-C4' energy: -61.368
flat angles P-C4'-P energy: -30.372
tors. eta vs tors. theta energy: -44.001
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: 1, replica: 9
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -1249.257438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.257438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.952130 (E_RNA)
where:
Base-Base interactions energy: -877.767
where: short stacking energy: -367.818
Base-Backbone interact. energy: -0.839
local terms energy: -371.346600
where:
bonds (distance) C4'-P energy: -71.010
bonds (distance) P-C4' energy: -65.233
flat angles C4'-P-C4' energy: -85.196
flat angles P-C4'-P energy: -41.800
tors. eta vs tors. theta energy: -108.107
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -1173.632784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.632784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.094130 (E_RNA)
where:
Base-Base interactions energy: -789.896
where: short stacking energy: -343.190
Base-Backbone interact. energy: -0.785
local terms energy: -383.412718
where:
bonds (distance) C4'-P energy: -71.408
bonds (distance) P-C4' energy: -76.829
flat angles C4'-P-C4' energy: -79.244
flat angles P-C4'-P energy: -54.187
tors. eta vs tors. theta energy: -101.744
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -1140.231789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.231789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.762960 (E_RNA)
where:
Base-Base interactions energy: -778.025
where: short stacking energy: -318.867
Base-Backbone interact. energy: -2.686
local terms energy: -360.052616
where:
bonds (distance) C4'-P energy: -66.558
bonds (distance) P-C4' energy: -66.950
flat angles C4'-P-C4' energy: -79.300
flat angles P-C4'-P energy: -50.018
tors. eta vs tors. theta energy: -97.226
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -1129.201723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.201723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.481738 (E_RNA)
where:
Base-Base interactions energy: -781.702
where: short stacking energy: -337.350
Base-Backbone interact. energy: -1.130
local terms energy: -346.649422
where:
bonds (distance) C4'-P energy: -60.234
bonds (distance) P-C4' energy: -71.228
flat angles C4'-P-C4' energy: -74.717
flat angles P-C4'-P energy: -46.099
tors. eta vs tors. theta energy: -94.371
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -1018.830751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.830751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.500434 (E_RNA)
where:
Base-Base interactions energy: -706.358
where: short stacking energy: -297.151
Base-Backbone interact. energy: -1.570
local terms energy: -311.572285
where:
bonds (distance) C4'-P energy: -58.720
bonds (distance) P-C4' energy: -62.180
flat angles C4'-P-C4' energy: -71.684
flat angles P-C4'-P energy: -45.283
tors. eta vs tors. theta energy: -73.706
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -948.051853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.051853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.814900 (E_RNA)
where:
Base-Base interactions energy: -639.112
where: short stacking energy: -275.146
Base-Backbone interact. energy: 0.276
local terms energy: -310.978520
where:
bonds (distance) C4'-P energy: -69.806
bonds (distance) P-C4' energy: -63.702
flat angles C4'-P-C4' energy: -59.832
flat angles P-C4'-P energy: -41.068
tors. eta vs tors. theta energy: -76.571
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: 7, replica: 8
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -870.429357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.429357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.821236 (E_RNA)
where:
Base-Base interactions energy: -575.430
where: short stacking energy: -227.010
Base-Backbone interact. energy: -0.940
local terms energy: -294.450939
where:
bonds (distance) C4'-P energy: -57.137
bonds (distance) P-C4' energy: -78.455
flat angles C4'-P-C4' energy: -63.025
flat angles P-C4'-P energy: -36.147
tors. eta vs tors. theta energy: -59.689
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -807.728731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.728731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.519992 (E_RNA)
where:
Base-Base interactions energy: -530.017
where: short stacking energy: -229.142
Base-Backbone interact. energy: -1.039
local terms energy: -278.463407
where:
bonds (distance) C4'-P energy: -61.139
bonds (distance) P-C4' energy: -59.706
flat angles C4'-P-C4' energy: -60.381
flat angles P-C4'-P energy: -35.005
tors. eta vs tors. theta energy: -62.233
Dist. restrs. and SS energy: 1.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -771.015229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.015229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.790709 (E_RNA)
where:
Base-Base interactions energy: -522.210
where: short stacking energy: -219.759
Base-Backbone interact. energy: 3.507
local terms energy: -253.087560
where:
bonds (distance) C4'-P energy: -54.833
bonds (distance) P-C4' energy: -67.516
flat angles C4'-P-C4' energy: -57.381
flat angles P-C4'-P energy: -28.951
tors. eta vs tors. theta energy: -44.407
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: 10, replica: 5
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -717.222125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.222125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.640433 (E_RNA)
where:
Base-Base interactions energy: -460.151
where: short stacking energy: -208.988
Base-Backbone interact. energy: -0.783
local terms energy: -256.706381
where:
bonds (distance) C4'-P energy: -58.737
bonds (distance) P-C4' energy: -56.642
flat angles C4'-P-C4' energy: -53.189
flat angles P-C4'-P energy: -42.351
tors. eta vs tors. theta energy: -45.788
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -1253.214175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.214175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.551274 (E_RNA)
where:
Base-Base interactions energy: -874.639
where: short stacking energy: -366.085
Base-Backbone interact. energy: -2.704
local terms energy: -376.208054
where:
bonds (distance) C4'-P energy: -70.107
bonds (distance) P-C4' energy: -67.873
flat angles C4'-P-C4' energy: -77.516
flat angles P-C4'-P energy: -52.815
tors. eta vs tors. theta energy: -107.897
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -1165.277925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.277925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.642634 (E_RNA)
where:
Base-Base interactions energy: -801.311
where: short stacking energy: -343.158
Base-Backbone interact. energy: -2.161
local terms energy: -362.171190
where:
bonds (distance) C4'-P energy: -60.754
bonds (distance) P-C4' energy: -71.021
flat angles C4'-P-C4' energy: -81.294
flat angles P-C4'-P energy: -47.356
tors. eta vs tors. theta energy: -101.746
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -1161.561130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.561130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.076526 (E_RNA)
where:
Base-Base interactions energy: -790.771
where: short stacking energy: -352.864
Base-Backbone interact. energy: 0.130
local terms energy: -373.435286
where:
bonds (distance) C4'-P energy: -69.178
bonds (distance) P-C4' energy: -60.206
flat angles C4'-P-C4' energy: -79.122
flat angles P-C4'-P energy: -55.751
tors. eta vs tors. theta energy: -109.178
Dist. restrs. and SS energy: 2.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -1128.179748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.179748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.611018 (E_RNA)
where:
Base-Base interactions energy: -765.080
where: short stacking energy: -334.960
Base-Backbone interact. energy: -0.442
local terms energy: -363.089105
where:
bonds (distance) C4'-P energy: -69.757
bonds (distance) P-C4' energy: -69.411
flat angles C4'-P-C4' energy: -74.797
flat angles P-C4'-P energy: -51.664
tors. eta vs tors. theta energy: -97.460
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -1039.148202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.148202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.309546 (E_RNA)
where:
Base-Base interactions energy: -709.769
where: short stacking energy: -319.186
Base-Backbone interact. energy: -2.252
local terms energy: -329.288804
where:
bonds (distance) C4'-P energy: -58.076
bonds (distance) P-C4' energy: -62.588
flat angles C4'-P-C4' energy: -75.003
flat angles P-C4'-P energy: -47.543
tors. eta vs tors. theta energy: -86.080
Dist. restrs. and SS energy: 2.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -957.507902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.507902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.249930 (E_RNA)
where:
Base-Base interactions energy: -651.726
where: short stacking energy: -269.613
Base-Backbone interact. energy: -2.597
local terms energy: -303.926626
where:
bonds (distance) C4'-P energy: -50.558
bonds (distance) P-C4' energy: -81.645
flat angles C4'-P-C4' energy: -60.362
flat angles P-C4'-P energy: -47.844
tors. eta vs tors. theta energy: -63.518
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: 8
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -912.141330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.141330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.610291 (E_RNA)
where:
Base-Base interactions energy: -605.108
where: short stacking energy: -264.565
Base-Backbone interact. energy: 1.328
local terms energy: -308.830250
where:
bonds (distance) C4'-P energy: -79.715
bonds (distance) P-C4' energy: -54.164
flat angles C4'-P-C4' energy: -71.902
flat angles P-C4'-P energy: -39.480
tors. eta vs tors. theta energy: -63.569
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: 8, replica: 1
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -797.121327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.121327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.719519 (E_RNA)
where:
Base-Base interactions energy: -549.879
where: short stacking energy: -236.005
Base-Backbone interact. energy: 1.857
local terms energy: -249.698111
where:
bonds (distance) C4'-P energy: -40.271
bonds (distance) P-C4' energy: -61.457
flat angles C4'-P-C4' energy: -60.536
flat angles P-C4'-P energy: -36.112
tors. eta vs tors. theta energy: -51.321
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -746.245885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.245885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.325411 (E_RNA)
where:
Base-Base interactions energy: -495.273
where: short stacking energy: -207.796
Base-Backbone interact. energy: -2.014
local terms energy: -250.038126
where:
bonds (distance) C4'-P energy: -49.968
bonds (distance) P-C4' energy: -68.448
flat angles C4'-P-C4' energy: -64.555
flat angles P-C4'-P energy: -23.239
tors. eta vs tors. theta energy: -43.828
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: 10, replica: 5
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -715.854110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.854110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.629515 (E_RNA)
where:
Base-Base interactions energy: -471.666
where: short stacking energy: -194.052
Base-Backbone interact. energy: -0.608
local terms energy: -244.355264
where:
bonds (distance) C4'-P energy: -53.559
bonds (distance) P-C4' energy: -47.562
flat angles C4'-P-C4' energy: -61.561
flat angles P-C4'-P energy: -44.120
tors. eta vs tors. theta energy: -37.554
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: 1, replica: 4
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -1203.199192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.199192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.678183 (E_RNA)
where:
Base-Base interactions energy: -804.552
where: short stacking energy: -358.748
Base-Backbone interact. energy: -1.000
local terms energy: -398.126267
where:
bonds (distance) C4'-P energy: -74.756
bonds (distance) P-C4' energy: -71.371
flat angles C4'-P-C4' energy: -83.758
flat angles P-C4'-P energy: -61.467
tors. eta vs tors. theta energy: -106.775
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: 2, replica: 9
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -1215.306394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.306394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.674874 (E_RNA)
where:
Base-Base interactions energy: -846.374
where: short stacking energy: -353.835
Base-Backbone interact. energy: -0.608
local terms energy: -368.693083
where:
bonds (distance) C4'-P energy: -64.940
bonds (distance) P-C4' energy: -61.409
flat angles C4'-P-C4' energy: -83.176
flat angles P-C4'-P energy: -54.588
tors. eta vs tors. theta energy: -104.580
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -1159.198034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.198034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.505859 (E_RNA)
where:
Base-Base interactions energy: -802.172
where: short stacking energy: -342.320
Base-Backbone interact. energy: -1.325
local terms energy: -358.009043
where:
bonds (distance) C4'-P energy: -61.882
bonds (distance) P-C4' energy: -59.899
flat angles C4'-P-C4' energy: -76.686
flat angles P-C4'-P energy: -42.424
tors. eta vs tors. theta energy: -117.118
Dist. restrs. and SS energy: 2.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -1116.169147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.169147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.597730 (E_RNA)
where:
Base-Base interactions energy: -777.189
where: short stacking energy: -344.871
Base-Backbone interact. energy: -1.618
local terms energy: -337.791067
where:
bonds (distance) C4'-P energy: -59.672
bonds (distance) P-C4' energy: -60.158
flat angles C4'-P-C4' energy: -78.100
flat angles P-C4'-P energy: -43.111
tors. eta vs tors. theta energy: -96.751
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -1056.044732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.044732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.505897 (E_RNA)
where:
Base-Base interactions energy: -700.091
where: short stacking energy: -306.996
Base-Backbone interact. energy: -1.567
local terms energy: -354.847874
where:
bonds (distance) C4'-P energy: -68.910
bonds (distance) P-C4' energy: -63.691
flat angles C4'-P-C4' energy: -75.169
flat angles P-C4'-P energy: -49.023
tors. eta vs tors. theta energy: -98.055
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -975.078221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.078221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.851082 (E_RNA)
where:
Base-Base interactions energy: -671.015
where: short stacking energy: -270.524
Base-Backbone interact. energy: -1.712
local terms energy: -303.123922
where:
bonds (distance) C4'-P energy: -59.515
bonds (distance) P-C4' energy: -63.039
flat angles C4'-P-C4' energy: -60.055
flat angles P-C4'-P energy: -42.244
tors. eta vs tors. theta energy: -78.270
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -915.251141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.251141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.118570 (E_RNA)
where:
Base-Base interactions energy: -629.118
where: short stacking energy: -253.625
Base-Backbone interact. energy: -0.062
local terms energy: -286.937878
where:
bonds (distance) C4'-P energy: -57.473
bonds (distance) P-C4' energy: -60.936
flat angles C4'-P-C4' energy: -56.368
flat angles P-C4'-P energy: -50.863
tors. eta vs tors. theta energy: -61.297
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: 8, replica: 1
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -791.532731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.532731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.817561 (E_RNA)
where:
Base-Base interactions energy: -511.062
where: short stacking energy: -233.378
Base-Backbone interact. energy: 1.715
local terms energy: -283.470452
where:
bonds (distance) C4'-P energy: -53.214
bonds (distance) P-C4' energy: -67.834
flat angles C4'-P-C4' energy: -67.968
flat angles P-C4'-P energy: -43.059
tors. eta vs tors. theta energy: -51.396
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: 9, replica: 5
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -770.201797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.201797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.435652 (E_RNA)
where:
Base-Base interactions energy: -509.476
where: short stacking energy: -218.229
Base-Backbone interact. energy: -1.568
local terms energy: -260.392157
where:
bonds (distance) C4'-P energy: -45.741
bonds (distance) P-C4' energy: -60.782
flat angles C4'-P-C4' energy: -67.151
flat angles P-C4'-P energy: -40.665
tors. eta vs tors. theta energy: -46.053
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: 10, replica: 6
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -694.612316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.612316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.014145 (E_RNA)
where:
Base-Base interactions energy: -449.735
where: short stacking energy: -186.933
Base-Backbone interact. energy: -0.591
local terms energy: -244.687533
where:
bonds (distance) C4'-P energy: -57.390
bonds (distance) P-C4' energy: -59.484
flat angles C4'-P-C4' energy: -55.009
flat angles P-C4'-P energy: -40.719
tors. eta vs tors. theta energy: -32.084
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -1192.381788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.381788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.311559 (E_RNA)
where:
Base-Base interactions energy: -819.583
where: short stacking energy: -375.057
Base-Backbone interact. energy: -1.377
local terms energy: -372.351470
where:
bonds (distance) C4'-P energy: -64.583
bonds (distance) P-C4' energy: -66.350
flat angles C4'-P-C4' energy: -82.021
flat angles P-C4'-P energy: -64.088
tors. eta vs tors. theta energy: -95.309
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: 2, replica: 9
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -1224.462255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.462255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.819884 (E_RNA)
where:
Base-Base interactions energy: -857.476
where: short stacking energy: -359.041
Base-Backbone interact. energy: -0.570
local terms energy: -366.774414
where:
bonds (distance) C4'-P energy: -66.377
bonds (distance) P-C4' energy: -71.192
flat angles C4'-P-C4' energy: -72.420
flat angles P-C4'-P energy: -49.755
tors. eta vs tors. theta energy: -107.031
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: 3
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -1183.230747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.230747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.024980 (E_RNA)
where:
Base-Base interactions energy: -804.072
where: short stacking energy: -354.600
Base-Backbone interact. energy: -1.527
local terms energy: -378.425798
where:
bonds (distance) C4'-P energy: -70.495
bonds (distance) P-C4' energy: -70.040
flat angles C4'-P-C4' energy: -77.387
flat angles P-C4'-P energy: -51.502
tors. eta vs tors. theta energy: -109.002
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: 4, replica: 10
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -1112.078073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.078073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.631158 (E_RNA)
where:
Base-Base interactions energy: -760.829
where: short stacking energy: -329.155
Base-Backbone interact. energy: -1.989
local terms energy: -349.813842
where:
bonds (distance) C4'-P energy: -69.357
bonds (distance) P-C4' energy: -62.388
flat angles C4'-P-C4' energy: -79.059
flat angles P-C4'-P energy: -48.434
tors. eta vs tors. theta energy: -90.575
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -1057.094433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.094433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.505151 (E_RNA)
where:
Base-Base interactions energy: -725.444
where: short stacking energy: -325.270
Base-Backbone interact. energy: 0.715
local terms energy: -332.775840
where:
bonds (distance) C4'-P energy: -67.663
bonds (distance) P-C4' energy: -59.393
flat angles C4'-P-C4' energy: -72.842
flat angles P-C4'-P energy: -45.327
tors. eta vs tors. theta energy: -87.551
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: 6, replica: 8
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -953.903900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.903900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.056874 (E_RNA)
where:
Base-Base interactions energy: -637.623
where: short stacking energy: -280.385
Base-Backbone interact. energy: 0.011
local terms energy: -316.444391
where:
bonds (distance) C4'-P energy: -51.553
bonds (distance) P-C4' energy: -67.337
flat angles C4'-P-C4' energy: -77.651
flat angles P-C4'-P energy: -46.868
tors. eta vs tors. theta energy: -73.035
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -920.055261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.055261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.630382 (E_RNA)
where:
Base-Base interactions energy: -633.771
where: short stacking energy: -261.367
Base-Backbone interact. energy: -2.322
local terms energy: -285.537949
where:
bonds (distance) C4'-P energy: -57.983
bonds (distance) P-C4' energy: -63.595
flat angles C4'-P-C4' energy: -65.171
flat angles P-C4'-P energy: -30.305
tors. eta vs tors. theta energy: -68.484
Dist. restrs. and SS energy: 1.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -795.556640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.556640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.277628 (E_RNA)
where:
Base-Base interactions energy: -526.006
where: short stacking energy: -227.336
Base-Backbone interact. energy: -1.108
local terms energy: -269.163778
where:
bonds (distance) C4'-P energy: -47.751
bonds (distance) P-C4' energy: -65.219
flat angles C4'-P-C4' energy: -69.823
flat angles P-C4'-P energy: -36.152
tors. eta vs tors. theta energy: -50.218
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: 9, replica: 5
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -789.233949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.233949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.174857 (E_RNA)
where:
Base-Base interactions energy: -544.712
where: short stacking energy: -238.539
Base-Backbone interact. energy: -1.355
local terms energy: -244.107653
where:
bonds (distance) C4'-P energy: -54.215
bonds (distance) P-C4' energy: -33.455
flat angles C4'-P-C4' energy: -60.268
flat angles P-C4'-P energy: -41.495
tors. eta vs tors. theta energy: -54.674
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -700.443121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.443121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.975926 (E_RNA)
where:
Base-Base interactions energy: -460.188
where: short stacking energy: -197.344
Base-Backbone interact. energy: 0.938
local terms energy: -241.725670
where:
bonds (distance) C4'-P energy: -49.859
bonds (distance) P-C4' energy: -59.313
flat angles C4'-P-C4' energy: -56.202
flat angles P-C4'-P energy: -30.637
tors. eta vs tors. theta energy: -45.715
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -1241.445549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.445549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.699192 (E_RNA)
where:
Base-Base interactions energy: -853.382
where: short stacking energy: -356.825
Base-Backbone interact. energy: -0.884
local terms energy: -387.432735
where:
bonds (distance) C4'-P energy: -67.627
bonds (distance) P-C4' energy: -75.274
flat angles C4'-P-C4' energy: -81.235
flat angles P-C4'-P energy: -60.340
tors. eta vs tors. theta energy: -102.958
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: 4
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -1179.448721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.448721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.228994 (E_RNA)
where:
Base-Base interactions energy: -812.310
where: short stacking energy: -352.836
Base-Backbone interact. energy: -1.715
local terms energy: -366.204371
where:
bonds (distance) C4'-P energy: -61.834
bonds (distance) P-C4' energy: -71.706
flat angles C4'-P-C4' energy: -79.859
flat angles P-C4'-P energy: -55.538
tors. eta vs tors. theta energy: -97.267
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -1154.539797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.539797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.282088 (E_RNA)
where:
Base-Base interactions energy: -793.616
where: short stacking energy: -350.920
Base-Backbone interact. energy: -1.140
local terms energy: -360.525378
where:
bonds (distance) C4'-P energy: -58.588
bonds (distance) P-C4' energy: -67.375
flat angles C4'-P-C4' energy: -84.986
flat angles P-C4'-P energy: -45.191
tors. eta vs tors. theta energy: -104.385
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: 4, replica: 10
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -1139.919782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.919782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.245056 (E_RNA)
where:
Base-Base interactions energy: -798.141
where: short stacking energy: -354.798
Base-Backbone interact. energy: -0.784
local terms energy: -341.319595
where:
bonds (distance) C4'-P energy: -63.317
bonds (distance) P-C4' energy: -66.993
flat angles C4'-P-C4' energy: -70.746
flat angles P-C4'-P energy: -41.677
tors. eta vs tors. theta energy: -98.588
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -1011.994541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.994541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.746549 (E_RNA)
where:
Base-Base interactions energy: -688.192
where: short stacking energy: -303.406
Base-Backbone interact. energy: -1.600
local terms energy: -323.954863
where:
bonds (distance) C4'-P energy: -62.853
bonds (distance) P-C4' energy: -61.096
flat angles C4'-P-C4' energy: -69.829
flat angles P-C4'-P energy: -46.744
tors. eta vs tors. theta energy: -83.434
Dist. restrs. and SS energy: 1.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -1040.366285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.366285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.128197 (E_RNA)
where:
Base-Base interactions energy: -707.445
where: short stacking energy: -306.535
Base-Backbone interact. energy: -1.044
local terms energy: -332.639233
where:
bonds (distance) C4'-P energy: -57.963
bonds (distance) P-C4' energy: -71.216
flat angles C4'-P-C4' energy: -68.045
flat angles P-C4'-P energy: -47.858
tors. eta vs tors. theta energy: -87.557
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: 1
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -820.221982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.221982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.947794 (E_RNA)
where:
Base-Base interactions energy: -546.775
where: short stacking energy: -243.491
Base-Backbone interact. energy: -1.828
local terms energy: -272.344382
where:
bonds (distance) C4'-P energy: -59.884
bonds (distance) P-C4' energy: -60.935
flat angles C4'-P-C4' energy: -67.722
flat angles P-C4'-P energy: -32.098
tors. eta vs tors. theta energy: -51.706
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -852.662856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.662856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.034639 (E_RNA)
where:
Base-Base interactions energy: -594.289
where: short stacking energy: -253.293
Base-Backbone interact. energy: 1.552
local terms energy: -261.297614
where:
bonds (distance) C4'-P energy: -49.253
bonds (distance) P-C4' energy: -58.678
flat angles C4'-P-C4' energy: -66.006
flat angles P-C4'-P energy: -28.501
tors. eta vs tors. theta energy: -58.860
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: 9, replica: 6
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -751.973826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.973826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.617741 (E_RNA)
where:
Base-Base interactions energy: -508.847
where: short stacking energy: -213.834
Base-Backbone interact. energy: 0.743
local terms energy: -244.513333
where:
bonds (distance) C4'-P energy: -48.090
bonds (distance) P-C4' energy: -44.385
flat angles C4'-P-C4' energy: -64.539
flat angles P-C4'-P energy: -39.726
tors. eta vs tors. theta energy: -47.773
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: 10, replica: 5
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -729.507709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.507709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.467327 (E_RNA)
where:
Base-Base interactions energy: -509.392
where: short stacking energy: -218.583
Base-Backbone interact. energy: -1.680
local terms energy: -221.395776
where:
bonds (distance) C4'-P energy: -38.804
bonds (distance) P-C4' energy: -50.393
flat angles C4'-P-C4' energy: -59.633
flat angles P-C4'-P energy: -26.430
tors. eta vs tors. theta energy: -46.136
Dist. restrs. and SS energy: 2.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -1229.037860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.037860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.268474 (E_RNA)
where:
Base-Base interactions energy: -854.844
where: short stacking energy: -352.692
Base-Backbone interact. energy: -3.277
local terms energy: -371.148193
where:
bonds (distance) C4'-P energy: -60.262
bonds (distance) P-C4' energy: -67.805
flat angles C4'-P-C4' energy: -80.464
flat angles P-C4'-P energy: -59.595
tors. eta vs tors. theta energy: -103.023
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -1201.168622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.168622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.676863 (E_RNA)
where:
Base-Base interactions energy: -833.487
where: short stacking energy: -360.689
Base-Backbone interact. energy: -1.927
local terms energy: -366.263058
where:
bonds (distance) C4'-P energy: -70.663
bonds (distance) P-C4' energy: -61.052
flat angles C4'-P-C4' energy: -76.254
flat angles P-C4'-P energy: -57.661
tors. eta vs tors. theta energy: -100.634
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -1168.403306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.403306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.446901 (E_RNA)
where:
Base-Base interactions energy: -804.954
where: short stacking energy: -336.488
Base-Backbone interact. energy: -0.426
local terms energy: -364.067749
where:
bonds (distance) C4'-P energy: -65.300
bonds (distance) P-C4' energy: -75.915
flat angles C4'-P-C4' energy: -72.209
flat angles P-C4'-P energy: -49.311
tors. eta vs tors. theta energy: -101.333
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -1133.724204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.724204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.090148 (E_RNA)
where:
Base-Base interactions energy: -788.009
where: short stacking energy: -342.319
Base-Backbone interact. energy: -3.832
local terms energy: -342.249294
where:
bonds (distance) C4'-P energy: -54.236
bonds (distance) P-C4' energy: -61.021
flat angles C4'-P-C4' energy: -77.047
flat angles P-C4'-P energy: -49.911
tors. eta vs tors. theta energy: -100.035
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -968.418632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.418632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.004692 (E_RNA)
where:
Base-Base interactions energy: -649.357
where: short stacking energy: -285.245
Base-Backbone interact. energy: 0.629
local terms energy: -320.276526
where:
bonds (distance) C4'-P energy: -60.902
bonds (distance) P-C4' energy: -73.157
flat angles C4'-P-C4' energy: -60.207
flat angles P-C4'-P energy: -49.330
tors. eta vs tors. theta energy: -76.681
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: 6, replica: 7
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -1034.333924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.333924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.806427 (E_RNA)
where:
Base-Base interactions energy: -695.054
where: short stacking energy: -304.993
Base-Backbone interact. energy: -1.226
local terms energy: -338.525456
where:
bonds (distance) C4'-P energy: -64.062
bonds (distance) P-C4' energy: -64.750
flat angles C4'-P-C4' energy: -70.207
flat angles P-C4'-P energy: -51.607
tors. eta vs tors. theta energy: -87.899
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -822.917537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.917537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.519367 (E_RNA)
where:
Base-Base interactions energy: -549.618
where: short stacking energy: -246.369
Base-Backbone interact. energy: -0.275
local terms energy: -273.626333
where:
bonds (distance) C4'-P energy: -57.402
bonds (distance) P-C4' energy: -55.122
flat angles C4'-P-C4' energy: -74.827
flat angles P-C4'-P energy: -28.443
tors. eta vs tors. theta energy: -57.832
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: 8, replica: 6
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -788.691297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.691297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.922540 (E_RNA)
where:
Base-Base interactions energy: -533.937
where: short stacking energy: -238.182
Base-Backbone interact. energy: -1.610
local terms energy: -254.375760
where:
bonds (distance) C4'-P energy: -57.597
bonds (distance) P-C4' energy: -50.660
flat angles C4'-P-C4' energy: -60.716
flat angles P-C4'-P energy: -43.908
tors. eta vs tors. theta energy: -41.495
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: 9, replica: 2
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -789.791156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.791156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.342721 (E_RNA)
where:
Base-Base interactions energy: -527.345
where: short stacking energy: -207.595
Base-Backbone interact. energy: 0.232
local terms energy: -263.229703
where:
bonds (distance) C4'-P energy: -45.337
bonds (distance) P-C4' energy: -66.606
flat angles C4'-P-C4' energy: -49.439
flat angles P-C4'-P energy: -46.712
tors. eta vs tors. theta energy: -55.136
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: 10, replica: 5
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -704.208054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.208054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.353588 (E_RNA)
where:
Base-Base interactions energy: -476.411
where: short stacking energy: -219.297
Base-Backbone interact. energy: -2.321
local terms energy: -228.621110
where:
bonds (distance) C4'-P energy: -49.850
bonds (distance) P-C4' energy: -45.066
flat angles C4'-P-C4' energy: -54.671
flat angles P-C4'-P energy: -24.670
tors. eta vs tors. theta energy: -54.365
Dist. restrs. and SS energy: 3.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -1203.102706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.102706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.655660 (E_RNA)
where:
Base-Base interactions energy: -824.485
where: short stacking energy: -352.705
Base-Backbone interact. energy: -0.476
local terms energy: -378.693738
where:
bonds (distance) C4'-P energy: -73.451
bonds (distance) P-C4' energy: -78.208
flat angles C4'-P-C4' energy: -77.766
flat angles P-C4'-P energy: -51.646
tors. eta vs tors. theta energy: -97.623
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: 2, replica: 9
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -1231.373701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.373701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.562417 (E_RNA)
where:
Base-Base interactions energy: -851.478
where: short stacking energy: -348.108
Base-Backbone interact. energy: -0.689
local terms energy: -379.395866
where:
bonds (distance) C4'-P energy: -63.981
bonds (distance) P-C4' energy: -80.075
flat angles C4'-P-C4' energy: -79.225
flat angles P-C4'-P energy: -57.395
tors. eta vs tors. theta energy: -98.720
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -1169.217926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.217926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.623068 (E_RNA)
where:
Base-Base interactions energy: -787.692
where: short stacking energy: -343.330
Base-Backbone interact. energy: -0.101
local terms energy: -381.830471
where:
bonds (distance) C4'-P energy: -76.557
bonds (distance) P-C4' energy: -68.751
flat angles C4'-P-C4' energy: -81.830
flat angles P-C4'-P energy: -46.694
tors. eta vs tors. theta energy: -107.999
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -1119.263409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.263409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.853286 (E_RNA)
where:
Base-Base interactions energy: -782.135
where: short stacking energy: -334.257
Base-Backbone interact. energy: -0.743
local terms energy: -336.975415
where:
bonds (distance) C4'-P energy: -60.547
bonds (distance) P-C4' energy: -58.156
flat angles C4'-P-C4' energy: -74.059
flat angles P-C4'-P energy: -44.162
tors. eta vs tors. theta energy: -100.052
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: 5, replica: 7
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -1079.569494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.569494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.992738 (E_RNA)
where:
Base-Base interactions energy: -728.937
where: short stacking energy: -340.158
Base-Backbone interact. energy: -0.386
local terms energy: -350.669193
where:
bonds (distance) C4'-P energy: -61.966
bonds (distance) P-C4' energy: -66.339
flat angles C4'-P-C4' energy: -60.883
flat angles P-C4'-P energy: -59.730
tors. eta vs tors. theta energy: -101.751
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: 8
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -951.849538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.849538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.504326 (E_RNA)
where:
Base-Base interactions energy: -640.195
where: short stacking energy: -279.581
Base-Backbone interact. energy: 2.825
local terms energy: -315.134308
where:
bonds (distance) C4'-P energy: -53.222
bonds (distance) P-C4' energy: -67.252
flat angles C4'-P-C4' energy: -71.559
flat angles P-C4'-P energy: -38.493
tors. eta vs tors. theta energy: -84.609
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -848.682054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.682054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.082623 (E_RNA)
where:
Base-Base interactions energy: -543.762
where: short stacking energy: -237.449
Base-Backbone interact. energy: -0.568
local terms energy: -304.752453
where:
bonds (distance) C4'-P energy: -55.365
bonds (distance) P-C4' energy: -69.263
flat angles C4'-P-C4' energy: -70.442
flat angles P-C4'-P energy: -44.911
tors. eta vs tors. theta energy: -64.771
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -759.448564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.448564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.893931 (E_RNA)
where:
Base-Base interactions energy: -530.994
where: short stacking energy: -225.082
Base-Backbone interact. energy: 3.939
local terms energy: -233.838138
where:
bonds (distance) C4'-P energy: -51.711
bonds (distance) P-C4' energy: -59.109
flat angles C4'-P-C4' energy: -52.137
flat angles P-C4'-P energy: -25.731
tors. eta vs tors. theta energy: -45.150
Dist. restrs. and SS energy: 1.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -792.478445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.478445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.017080 (E_RNA)
where:
Base-Base interactions energy: -509.192
where: short stacking energy: -218.624
Base-Backbone interact. energy: 0.856
local terms energy: -285.680246
where:
bonds (distance) C4'-P energy: -59.536
bonds (distance) P-C4' energy: -65.161
flat angles C4'-P-C4' energy: -66.068
flat angles P-C4'-P energy: -46.727
tors. eta vs tors. theta energy: -48.189
Dist. restrs. and SS energy: 1.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -785.807168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.807168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.830780 (E_RNA)
where:
Base-Base interactions energy: -536.927
where: short stacking energy: -227.162
Base-Backbone interact. energy: 1.835
local terms energy: -251.738684
where:
bonds (distance) C4'-P energy: -48.953
bonds (distance) P-C4' energy: -51.209
flat angles C4'-P-C4' energy: -63.770
flat angles P-C4'-P energy: -42.626
tors. eta vs tors. theta energy: -45.181
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: 1, replica: 4
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -1206.005815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.005815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.849099 (E_RNA)
where:
Base-Base interactions energy: -831.260
where: short stacking energy: -376.789
Base-Backbone interact. energy: -0.365
local terms energy: -375.223699
where:
bonds (distance) C4'-P energy: -72.479
bonds (distance) P-C4' energy: -65.559
flat angles C4'-P-C4' energy: -85.297
flat angles P-C4'-P energy: -49.933
tors. eta vs tors. theta energy: -101.956
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: 9
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -1222.218289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.218289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.905790 (E_RNA)
where:
Base-Base interactions energy: -830.018
where: short stacking energy: -358.234
Base-Backbone interact. energy: -0.194
local terms energy: -392.693788
where:
bonds (distance) C4'-P energy: -72.832
bonds (distance) P-C4' energy: -70.189
flat angles C4'-P-C4' energy: -80.551
flat angles P-C4'-P energy: -59.397
tors. eta vs tors. theta energy: -109.726
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -1161.295586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.295586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.463826 (E_RNA)
where:
Base-Base interactions energy: -810.272
where: short stacking energy: -348.265
Base-Backbone interact. energy: 1.259
local terms energy: -353.451231
where:
bonds (distance) C4'-P energy: -65.982
bonds (distance) P-C4' energy: -62.535
flat angles C4'-P-C4' energy: -77.218
flat angles P-C4'-P energy: -37.839
tors. eta vs tors. theta energy: -109.877
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -1081.657863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.657863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.458290 (E_RNA)
where:
Base-Base interactions energy: -756.651
where: short stacking energy: -339.421
Base-Backbone interact. energy: -1.780
local terms energy: -324.026975
where:
bonds (distance) C4'-P energy: -54.188
bonds (distance) P-C4' energy: -52.788
flat angles C4'-P-C4' energy: -68.647
flat angles P-C4'-P energy: -48.939
tors. eta vs tors. theta energy: -99.466
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: 5, replica: 10
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -1105.320472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.320472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.703471 (E_RNA)
where:
Base-Base interactions energy: -759.159
where: short stacking energy: -352.672
Base-Backbone interact. energy: -0.424
local terms energy: -346.119913
where:
bonds (distance) C4'-P energy: -61.866
bonds (distance) P-C4' energy: -59.197
flat angles C4'-P-C4' energy: -80.045
flat angles P-C4'-P energy: -43.064
tors. eta vs tors. theta energy: -101.948
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: 1
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -879.205780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.205780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.524449 (E_RNA)
where:
Base-Base interactions energy: -595.601
where: short stacking energy: -258.340
Base-Backbone interact. energy: -1.317
local terms energy: -282.606509
where:
bonds (distance) C4'-P energy: -56.878
bonds (distance) P-C4' energy: -65.088
flat angles C4'-P-C4' energy: -69.671
flat angles P-C4'-P energy: -34.415
tors. eta vs tors. theta energy: -56.555
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -927.435419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.435419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.910115 (E_RNA)
where:
Base-Base interactions energy: -629.479
where: short stacking energy: -269.017
Base-Backbone interact. energy: -0.497
local terms energy: -297.934578
where:
bonds (distance) C4'-P energy: -62.634
bonds (distance) P-C4' energy: -63.396
flat angles C4'-P-C4' energy: -57.527
flat angles P-C4'-P energy: -41.268
tors. eta vs tors. theta energy: -73.109
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: 8, replica: 2
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -843.424898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.424898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.424614 (E_RNA)
where:
Base-Base interactions energy: -562.754
where: short stacking energy: -254.443
Base-Backbone interact. energy: -2.796
local terms energy: -278.874379
where:
bonds (distance) C4'-P energy: -44.188
bonds (distance) P-C4' energy: -73.923
flat angles C4'-P-C4' energy: -55.351
flat angles P-C4'-P energy: -41.322
tors. eta vs tors. theta energy: -64.091
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: 9, replica: 6
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -745.777655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.777655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.913975 (E_RNA)
where:
Base-Base interactions energy: -478.957
where: short stacking energy: -205.255
Base-Backbone interact. energy: -1.915
local terms energy: -267.041139
where:
bonds (distance) C4'-P energy: -71.763
bonds (distance) P-C4' energy: -61.379
flat angles C4'-P-C4' energy: -61.949
flat angles P-C4'-P energy: -29.746
tors. eta vs tors. theta energy: -42.204
Dist. restrs. and SS energy: 2.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -718.257602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.257602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.953775 (E_RNA)
where:
Base-Base interactions energy: -478.934
where: short stacking energy: -198.293
Base-Backbone interact. energy: -2.406
local terms energy: -237.613632
where:
bonds (distance) C4'-P energy: -42.872
bonds (distance) P-C4' energy: -51.866
flat angles C4'-P-C4' energy: -52.999
flat angles P-C4'-P energy: -43.642
tors. eta vs tors. theta energy: -46.234
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: 1, replica: 9
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -1239.960551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.960551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.703418 (E_RNA)
where:
Base-Base interactions energy: -856.906
where: short stacking energy: -365.981
Base-Backbone interact. energy: -1.769
local terms energy: -382.028371
where:
bonds (distance) C4'-P energy: -66.647
bonds (distance) P-C4' energy: -71.902
flat angles C4'-P-C4' energy: -80.904
flat angles P-C4'-P energy: -56.231
tors. eta vs tors. theta energy: -106.344
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: 2, replica: 4
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -1175.999675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.999675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.161578 (E_RNA)
where:
Base-Base interactions energy: -827.124
where: short stacking energy: -343.591
Base-Backbone interact. energy: -3.473
local terms energy: -345.563713
where:
bonds (distance) C4'-P energy: -51.708
bonds (distance) P-C4' energy: -74.228
flat angles C4'-P-C4' energy: -77.023
flat angles P-C4'-P energy: -44.629
tors. eta vs tors. theta energy: -97.975
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -1168.491250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.491250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.500992 (E_RNA)
where:
Base-Base interactions energy: -815.691
where: short stacking energy: -350.627
Base-Backbone interact. energy: 2.628
local terms energy: -356.437549
where:
bonds (distance) C4'-P energy: -62.656
bonds (distance) P-C4' energy: -66.714
flat angles C4'-P-C4' energy: -73.784
flat angles P-C4'-P energy: -47.403
tors. eta vs tors. theta energy: -105.880
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: 7
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -1076.805511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.805511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.333469 (E_RNA)
where:
Base-Base interactions energy: -729.369
where: short stacking energy: -331.177
Base-Backbone interact. energy: -2.460
local terms energy: -345.504568
where:
bonds (distance) C4'-P energy: -49.071
bonds (distance) P-C4' energy: -69.168
flat angles C4'-P-C4' energy: -76.447
flat angles P-C4'-P energy: -55.819
tors. eta vs tors. theta energy: -95.000
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -1104.888522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.888522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.534961 (E_RNA)
where:
Base-Base interactions energy: -770.676
where: short stacking energy: -333.571
Base-Backbone interact. energy: -0.307
local terms energy: -334.552430
where:
bonds (distance) C4'-P energy: -63.507
bonds (distance) P-C4' energy: -52.173
flat angles C4'-P-C4' energy: -67.771
flat angles P-C4'-P energy: -50.954
tors. eta vs tors. theta energy: -100.148
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: 6, replica: 1
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -840.903168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.903168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.803201 (E_RNA)
where:
Base-Base interactions energy: -557.443
where: short stacking energy: -252.961
Base-Backbone interact. energy: -0.134
local terms energy: -284.226082
where:
bonds (distance) C4'-P energy: -50.940
bonds (distance) P-C4' energy: -65.224
flat angles C4'-P-C4' energy: -59.645
flat angles P-C4'-P energy: -49.841
tors. eta vs tors. theta energy: -58.576
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -969.898559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.898559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.277140 (E_RNA)
where:
Base-Base interactions energy: -665.513
where: short stacking energy: -284.359
Base-Backbone interact. energy: -1.138
local terms energy: -303.626309
where:
bonds (distance) C4'-P energy: -55.085
bonds (distance) P-C4' energy: -56.344
flat angles C4'-P-C4' energy: -63.545
flat angles P-C4'-P energy: -51.100
tors. eta vs tors. theta energy: -77.553
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -808.658613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.658613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.261877 (E_RNA)
where:
Base-Base interactions energy: -552.574
where: short stacking energy: -236.995
Base-Backbone interact. energy: -0.400
local terms energy: -256.287535
where:
bonds (distance) C4'-P energy: -51.163
bonds (distance) P-C4' energy: -49.721
flat angles C4'-P-C4' energy: -59.654
flat angles P-C4'-P energy: -39.739
tors. eta vs tors. theta energy: -56.012
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -757.718542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.718542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.319479 (E_RNA)
where:
Base-Base interactions energy: -510.076
where: short stacking energy: -215.450
Base-Backbone interact. energy: 0.656
local terms energy: -248.899755
where:
bonds (distance) C4'-P energy: -57.377
bonds (distance) P-C4' energy: -56.931
flat angles C4'-P-C4' energy: -57.244
flat angles P-C4'-P energy: -31.013
tors. eta vs tors. theta energy: -46.335
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -723.446122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.446122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.472105 (E_RNA)
where:
Base-Base interactions energy: -473.170
where: short stacking energy: -214.430
Base-Backbone interact. energy: 0.846
local terms energy: -253.147565
where:
bonds (distance) C4'-P energy: -62.607
bonds (distance) P-C4' energy: -53.067
flat angles C4'-P-C4' energy: -60.953
flat angles P-C4'-P energy: -30.751
tors. eta vs tors. theta energy: -45.770
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -1235.744894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.744894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.029075 (E_RNA)
where:
Base-Base interactions energy: -863.047
where: short stacking energy: -376.114
Base-Backbone interact. energy: -0.426
local terms energy: -372.555870
where:
bonds (distance) C4'-P energy: -68.699
bonds (distance) P-C4' energy: -64.858
flat angles C4'-P-C4' energy: -75.626
flat angles P-C4'-P energy: -53.410
tors. eta vs tors. theta energy: -109.963
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -1191.186818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.186818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.765717 (E_RNA)
where:
Base-Base interactions energy: -817.998
where: short stacking energy: -349.017
Base-Backbone interact. energy: -1.216
local terms energy: -372.551844
where:
bonds (distance) C4'-P energy: -68.538
bonds (distance) P-C4' energy: -69.732
flat angles C4'-P-C4' energy: -78.070
flat angles P-C4'-P energy: -50.002
tors. eta vs tors. theta energy: -106.210
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -1140.334632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.334632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.285366 (E_RNA)
where:
Base-Base interactions energy: -787.490
where: short stacking energy: -341.493
Base-Backbone interact. energy: -0.399
local terms energy: -353.397020
where:
bonds (distance) C4'-P energy: -56.995
bonds (distance) P-C4' energy: -60.032
flat angles C4'-P-C4' energy: -75.252
flat angles P-C4'-P energy: -50.830
tors. eta vs tors. theta energy: -110.288
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -1132.273353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.273353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.782448 (E_RNA)
where:
Base-Base interactions energy: -783.386
where: short stacking energy: -339.989
Base-Backbone interact. energy: -0.707
local terms energy: -348.689528
where:
bonds (distance) C4'-P energy: -58.297
bonds (distance) P-C4' energy: -65.789
flat angles C4'-P-C4' energy: -71.844
flat angles P-C4'-P energy: -51.115
tors. eta vs tors. theta energy: -101.645
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: 7
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -1059.399793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.399793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.513808 (E_RNA)
where:
Base-Base interactions energy: -720.112
where: short stacking energy: -326.350
Base-Backbone interact. energy: -0.821
local terms energy: -339.580813
where:
bonds (distance) C4'-P energy: -70.764
bonds (distance) P-C4' energy: -61.725
flat angles C4'-P-C4' energy: -71.325
flat angles P-C4'-P energy: -41.422
tors. eta vs tors. theta energy: -94.345
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -954.901606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.901606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.405628 (E_RNA)
where:
Base-Base interactions energy: -651.852
where: short stacking energy: -287.145
Base-Backbone interact. energy: -0.507
local terms energy: -303.046435
where:
bonds (distance) C4'-P energy: -70.095
bonds (distance) P-C4' energy: -54.427
flat angles C4'-P-C4' energy: -68.984
flat angles P-C4'-P energy: -32.441
tors. eta vs tors. theta energy: -77.100
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: 7, replica: 1
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -833.801967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.801967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.346150 (E_RNA)
where:
Base-Base interactions energy: -571.295
where: short stacking energy: -250.409
Base-Backbone interact. energy: -0.928
local terms energy: -262.123170
where:
bonds (distance) C4'-P energy: -51.037
bonds (distance) P-C4' energy: -65.067
flat angles C4'-P-C4' energy: -61.863
flat angles P-C4'-P energy: -34.889
tors. eta vs tors. theta energy: -49.267
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -784.580827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.580827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.150804 (E_RNA)
where:
Base-Base interactions energy: -516.837
where: short stacking energy: -233.692
Base-Backbone interact. energy: 0.127
local terms energy: -268.440530
where:
bonds (distance) C4'-P energy: -57.003
bonds (distance) P-C4' energy: -49.316
flat angles C4'-P-C4' energy: -68.691
flat angles P-C4'-P energy: -35.653
tors. eta vs tors. theta energy: -57.778
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -753.058746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.058746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.509549 (E_RNA)
where:
Base-Base interactions energy: -502.000
where: short stacking energy: -208.471
Base-Backbone interact. energy: 0.072
local terms energy: -251.581552
where:
bonds (distance) C4'-P energy: -52.934
bonds (distance) P-C4' energy: -60.332
flat angles C4'-P-C4' energy: -64.218
flat angles P-C4'-P energy: -25.852
tors. eta vs tors. theta energy: -48.245
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -691.382735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.382735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.836491 (E_RNA)
where:
Base-Base interactions energy: -460.832
where: short stacking energy: -186.412
Base-Backbone interact. energy: 6.381
local terms energy: -241.385828
where:
bonds (distance) C4'-P energy: -59.958
bonds (distance) P-C4' energy: -52.839
flat angles C4'-P-C4' energy: -53.195
flat angles P-C4'-P energy: -34.449
tors. eta vs tors. theta energy: -40.944
Dist. restrs. and SS energy: 4.454 (S_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: 268
Temperature: 0.900000
Total energy: -1224.028382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.028382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.149511 (E_RNA)
where:
Base-Base interactions energy: -860.275
where: short stacking energy: -362.275
Base-Backbone interact. energy: 0.170
local terms energy: -364.044095
where:
bonds (distance) C4'-P energy: -64.964
bonds (distance) P-C4' energy: -65.103
flat angles C4'-P-C4' energy: -82.026
flat angles P-C4'-P energy: -48.738
tors. eta vs tors. theta energy: -103.213
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -1222.176110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.176110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.628115 (E_RNA)
where:
Base-Base interactions energy: -846.823
where: short stacking energy: -362.325
Base-Backbone interact. energy: -1.545
local terms energy: -374.259480
where:
bonds (distance) C4'-P energy: -68.830
bonds (distance) P-C4' energy: -64.010
flat angles C4'-P-C4' energy: -78.084
flat angles P-C4'-P energy: -50.562
tors. eta vs tors. theta energy: -112.774
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -1156.394519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.394519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.734494 (E_RNA)
where:
Base-Base interactions energy: -795.588
where: short stacking energy: -336.835
Base-Backbone interact. energy: -1.498
local terms energy: -359.648851
where:
bonds (distance) C4'-P energy: -64.802
bonds (distance) P-C4' energy: -77.414
flat angles C4'-P-C4' energy: -68.390
flat angles P-C4'-P energy: -55.727
tors. eta vs tors. theta energy: -93.315
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -1090.367993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.367993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.659576 (E_RNA)
where:
Base-Base interactions energy: -742.889
where: short stacking energy: -332.828
Base-Backbone interact. energy: -0.327
local terms energy: -347.443614
where:
bonds (distance) C4'-P energy: -62.528
bonds (distance) P-C4' energy: -62.431
flat angles C4'-P-C4' energy: -78.239
flat angles P-C4'-P energy: -46.212
tors. eta vs tors. theta energy: -98.033
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -1029.720084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.720084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.390060 (E_RNA)
where:
Base-Base interactions energy: -708.230
where: short stacking energy: -307.592
Base-Backbone interact. energy: -2.783
local terms energy: -319.377332
where:
bonds (distance) C4'-P energy: -59.478
bonds (distance) P-C4' energy: -65.477
flat angles C4'-P-C4' energy: -58.229
flat angles P-C4'-P energy: -45.559
tors. eta vs tors. theta energy: -90.634
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -965.276383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.276383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.197377 (E_RNA)
where:
Base-Base interactions energy: -652.524
where: short stacking energy: -284.761
Base-Backbone interact. energy: 1.176
local terms energy: -314.849337
where:
bonds (distance) C4'-P energy: -72.475
bonds (distance) P-C4' energy: -60.972
flat angles C4'-P-C4' energy: -60.418
flat angles P-C4'-P energy: -51.426
tors. eta vs tors. theta energy: -69.559
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: 1
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -832.938153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.938153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.185562 (E_RNA)
where:
Base-Base interactions energy: -556.327
where: short stacking energy: -238.398
Base-Backbone interact. energy: -1.531
local terms energy: -275.327282
where:
bonds (distance) C4'-P energy: -59.644
bonds (distance) P-C4' energy: -61.941
flat angles C4'-P-C4' energy: -70.344
flat angles P-C4'-P energy: -29.782
tors. eta vs tors. theta energy: -53.615
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -769.922654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.922654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.839211 (E_RNA)
where:
Base-Base interactions energy: -488.074
where: short stacking energy: -201.171
Base-Backbone interact. energy: -0.385
local terms energy: -282.380039
where:
bonds (distance) C4'-P energy: -63.367
bonds (distance) P-C4' energy: -75.829
flat angles C4'-P-C4' energy: -64.855
flat angles P-C4'-P energy: -39.336
tors. eta vs tors. theta energy: -38.994
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -769.329741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.329741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.746951 (E_RNA)
where:
Base-Base interactions energy: -501.900
where: short stacking energy: -221.617
Base-Backbone interact. energy: 0.472
local terms energy: -269.318704
where:
bonds (distance) C4'-P energy: -51.479
bonds (distance) P-C4' energy: -55.530
flat angles C4'-P-C4' energy: -63.133
flat angles P-C4'-P energy: -42.202
tors. eta vs tors. theta energy: -56.975
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: 10, replica: 6
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -695.822233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.822233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.030551 (E_RNA)
where:
Base-Base interactions energy: -469.980
where: short stacking energy: -211.609
Base-Backbone interact. energy: -0.489
local terms energy: -232.561364
where:
bonds (distance) C4'-P energy: -56.319
bonds (distance) P-C4' energy: -49.919
flat angles C4'-P-C4' energy: -54.413
flat angles P-C4'-P energy: -32.121
tors. eta vs tors. theta energy: -39.788
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: 1, replica: 4
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -1213.793712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.793712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.075596 (E_RNA)
where:
Base-Base interactions energy: -833.515
where: short stacking energy: -365.444
Base-Backbone interact. energy: -1.018
local terms energy: -379.541829
where:
bonds (distance) C4'-P energy: -72.542
bonds (distance) P-C4' energy: -68.338
flat angles C4'-P-C4' energy: -81.555
flat angles P-C4'-P energy: -53.216
tors. eta vs tors. theta energy: -103.891
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: 2, replica: 9
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -1220.722843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.722843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.274546 (E_RNA)
where:
Base-Base interactions energy: -847.252
where: short stacking energy: -366.261
Base-Backbone interact. energy: -0.868
local terms energy: -374.155235
where:
bonds (distance) C4'-P energy: -71.340
bonds (distance) P-C4' energy: -71.386
flat angles C4'-P-C4' energy: -77.932
flat angles P-C4'-P energy: -40.999
tors. eta vs tors. theta energy: -112.498
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: 3, replica: 10
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -1149.638138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.638138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.374056 (E_RNA)
where:
Base-Base interactions energy: -783.625
where: short stacking energy: -348.945
Base-Backbone interact. energy: 2.382
local terms energy: -369.131455
where:
bonds (distance) C4'-P energy: -71.556
bonds (distance) P-C4' energy: -66.654
flat angles C4'-P-C4' energy: -76.924
flat angles P-C4'-P energy: -54.225
tors. eta vs tors. theta energy: -99.773
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: 4, replica: 3
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -1103.671774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.671774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.344285 (E_RNA)
where:
Base-Base interactions energy: -754.592
where: short stacking energy: -331.118
Base-Backbone interact. energy: -0.638
local terms energy: -349.114551
where:
bonds (distance) C4'-P energy: -54.436
bonds (distance) P-C4' energy: -64.106
flat angles C4'-P-C4' energy: -78.444
flat angles P-C4'-P energy: -49.769
tors. eta vs tors. theta energy: -102.359
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: 7
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -1039.135828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.135828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.519939 (E_RNA)
where:
Base-Base interactions energy: -703.697
where: short stacking energy: -304.229
Base-Backbone interact. energy: 0.014
local terms energy: -335.836557
where:
bonds (distance) C4'-P energy: -52.930
bonds (distance) P-C4' energy: -63.716
flat angles C4'-P-C4' energy: -74.175
flat angles P-C4'-P energy: -55.677
tors. eta vs tors. theta energy: -89.339
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -969.655454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.655454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.137854 (E_RNA)
where:
Base-Base interactions energy: -653.344
where: short stacking energy: -284.764
Base-Backbone interact. energy: -1.342
local terms energy: -315.452079
where:
bonds (distance) C4'-P energy: -57.205
bonds (distance) P-C4' energy: -60.882
flat angles C4'-P-C4' energy: -68.145
flat angles P-C4'-P energy: -46.822
tors. eta vs tors. theta energy: -82.399
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -818.441175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.441175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.141196 (E_RNA)
where:
Base-Base interactions energy: -545.353
where: short stacking energy: -229.913
Base-Backbone interact. energy: -1.514
local terms energy: -273.274028
where:
bonds (distance) C4'-P energy: -67.921
bonds (distance) P-C4' energy: -58.376
flat angles C4'-P-C4' energy: -54.655
flat angles P-C4'-P energy: -46.434
tors. eta vs tors. theta energy: -45.888
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: 8, replica: 5
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -795.208035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.208035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.690827 (E_RNA)
where:
Base-Base interactions energy: -537.080
where: short stacking energy: -226.159
Base-Backbone interact. energy: -0.488
local terms energy: -259.123218
where:
bonds (distance) C4'-P energy: -53.170
bonds (distance) P-C4' energy: -58.692
flat angles C4'-P-C4' energy: -59.577
flat angles P-C4'-P energy: -41.035
tors. eta vs tors. theta energy: -46.650
Dist. restrs. and SS energy: 1.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -752.871693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.871693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.458047 (E_RNA)
where:
Base-Base interactions energy: -514.150
where: short stacking energy: -221.211
Base-Backbone interact. energy: -0.965
local terms energy: -238.343072
where:
bonds (distance) C4'-P energy: -44.887
bonds (distance) P-C4' energy: -53.802
flat angles C4'-P-C4' energy: -61.376
flat angles P-C4'-P energy: -36.056
tors. eta vs tors. theta energy: -42.222
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: 10, replica: 6
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -689.123385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.123385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.346494 (E_RNA)
where:
Base-Base interactions energy: -498.982
where: short stacking energy: -201.040
Base-Backbone interact. energy: 0.155
local terms energy: -191.519502
where:
bonds (distance) C4'-P energy: -39.689
bonds (distance) P-C4' energy: -42.785
flat angles C4'-P-C4' energy: -49.557
flat angles P-C4'-P energy: -31.597
tors. eta vs tors. theta energy: -27.892
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -1233.359790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.359790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.800370 (E_RNA)
where:
Base-Base interactions energy: -863.523
where: short stacking energy: -356.089
Base-Backbone interact. energy: 0.129
local terms energy: -370.405806
where:
bonds (distance) C4'-P energy: -64.075
bonds (distance) P-C4' energy: -77.307
flat angles C4'-P-C4' energy: -75.495
flat angles P-C4'-P energy: -46.712
tors. eta vs tors. theta energy: -106.817
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: 4
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -1174.080968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.080968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.505060 (E_RNA)
where:
Base-Base interactions energy: -811.593
where: short stacking energy: -345.567
Base-Backbone interact. energy: 3.007
local terms energy: -365.918917
where:
bonds (distance) C4'-P energy: -65.834
bonds (distance) P-C4' energy: -67.210
flat angles C4'-P-C4' energy: -82.504
flat angles P-C4'-P energy: -49.042
tors. eta vs tors. theta energy: -101.330
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -1150.515609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.515609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.867396 (E_RNA)
where:
Base-Base interactions energy: -788.485
where: short stacking energy: -331.971
Base-Backbone interact. energy: -0.574
local terms energy: -361.808112
where:
bonds (distance) C4'-P energy: -72.952
bonds (distance) P-C4' energy: -68.069
flat angles C4'-P-C4' energy: -72.026
flat angles P-C4'-P energy: -47.326
tors. eta vs tors. theta energy: -101.435
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: 270
Temperature: 1.050000
Total energy: -1095.446689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.446689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.303666 (E_RNA)
where:
Base-Base interactions energy: -731.015
where: short stacking energy: -356.269
Base-Backbone interact. energy: -1.243
local terms energy: -364.045967
where:
bonds (distance) C4'-P energy: -62.222
bonds (distance) P-C4' energy: -62.163
flat angles C4'-P-C4' energy: -73.561
flat angles P-C4'-P energy: -53.141
tors. eta vs tors. theta energy: -112.959
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -1063.000818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.000818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.757146 (E_RNA)
where:
Base-Base interactions energy: -746.610
where: short stacking energy: -339.082
Base-Backbone interact. energy: -1.843
local terms energy: -315.303800
where:
bonds (distance) C4'-P energy: -43.729
bonds (distance) P-C4' energy: -59.424
flat angles C4'-P-C4' energy: -78.754
flat angles P-C4'-P energy: -39.191
tors. eta vs tors. theta energy: -94.207
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: 6, replica: 8
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -941.913332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.913332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.814487 (E_RNA)
where:
Base-Base interactions energy: -643.310
where: short stacking energy: -287.362
Base-Backbone interact. energy: -1.803
local terms energy: -297.701002
where:
bonds (distance) C4'-P energy: -50.121
bonds (distance) P-C4' energy: -60.533
flat angles C4'-P-C4' energy: -77.594
flat angles P-C4'-P energy: -41.189
tors. eta vs tors. theta energy: -68.263
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -841.839862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.839862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.246820 (E_RNA)
where:
Base-Base interactions energy: -541.675
where: short stacking energy: -245.961
Base-Backbone interact. energy: -0.523
local terms energy: -300.048471
where:
bonds (distance) C4'-P energy: -65.308
bonds (distance) P-C4' energy: -55.778
flat angles C4'-P-C4' energy: -72.026
flat angles P-C4'-P energy: -47.700
tors. eta vs tors. theta energy: -59.237
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: 8, replica: 1
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -803.031308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.031308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.468715 (E_RNA)
where:
Base-Base interactions energy: -514.704
where: short stacking energy: -221.234
Base-Backbone interact. energy: -1.765
local terms energy: -286.999238
where:
bonds (distance) C4'-P energy: -57.899
bonds (distance) P-C4' energy: -59.076
flat angles C4'-P-C4' energy: -68.159
flat angles P-C4'-P energy: -43.989
tors. eta vs tors. theta energy: -57.877
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: 9, replica: 6
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -754.196038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.196038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.833010 (E_RNA)
where:
Base-Base interactions energy: -506.318
where: short stacking energy: -201.748
Base-Backbone interact. energy: 0.448
local terms energy: -249.962854
where:
bonds (distance) C4'-P energy: -62.486
bonds (distance) P-C4' energy: -64.709
flat angles C4'-P-C4' energy: -55.237
flat angles P-C4'-P energy: -30.249
tors. eta vs tors. theta energy: -37.281
Dist. restrs. and SS energy: 1.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -757.264908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.264908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.627541 (E_RNA)
where:
Base-Base interactions energy: -484.068
where: short stacking energy: -202.692
Base-Backbone interact. energy: 1.321
local terms energy: -275.879930
where:
bonds (distance) C4'-P energy: -63.242
bonds (distance) P-C4' energy: -64.970
flat angles C4'-P-C4' energy: -66.768
flat angles P-C4'-P energy: -39.634
tors. eta vs tors. theta energy: -41.266
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: 1, replica: 9
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -1229.808686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.808686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.935384 (E_RNA)
where:
Base-Base interactions energy: -856.900
where: short stacking energy: -360.525
Base-Backbone interact. energy: -1.229
local terms energy: -371.806015
where:
bonds (distance) C4'-P energy: -63.131
bonds (distance) P-C4' energy: -67.491
flat angles C4'-P-C4' energy: -77.127
flat angles P-C4'-P energy: -56.153
tors. eta vs tors. theta energy: -107.903
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -1190.378723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.378723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.705987 (E_RNA)
where:
Base-Base interactions energy: -833.286
where: short stacking energy: -360.591
Base-Backbone interact. energy: -3.124
local terms energy: -354.295531
where:
bonds (distance) C4'-P energy: -63.783
bonds (distance) P-C4' energy: -67.925
flat angles C4'-P-C4' energy: -75.544
flat angles P-C4'-P energy: -50.772
tors. eta vs tors. theta energy: -96.271
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: 3, replica: 10
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -1154.626581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.626581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.527098 (E_RNA)
where:
Base-Base interactions energy: -796.893
where: short stacking energy: -359.460
Base-Backbone interact. energy: 1.179
local terms energy: -359.812999
where:
bonds (distance) C4'-P energy: -59.642
bonds (distance) P-C4' energy: -62.769
flat angles C4'-P-C4' energy: -82.392
flat angles P-C4'-P energy: -50.778
tors. eta vs tors. theta energy: -104.231
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -1104.099686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.099686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.857006 (E_RNA)
where:
Base-Base interactions energy: -752.561
where: short stacking energy: -337.091
Base-Backbone interact. energy: -1.510
local terms energy: -350.785922
where:
bonds (distance) C4'-P energy: -62.225
bonds (distance) P-C4' energy: -67.040
flat angles C4'-P-C4' energy: -63.032
flat angles P-C4'-P energy: -52.185
tors. eta vs tors. theta energy: -106.303
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: 7
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -1012.604379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.604379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.903820 (E_RNA)
where:
Base-Base interactions energy: -685.576
where: short stacking energy: -301.086
Base-Backbone interact. energy: 1.483
local terms energy: -328.810621
where:
bonds (distance) C4'-P energy: -60.399
bonds (distance) P-C4' energy: -65.390
flat angles C4'-P-C4' energy: -64.523
flat angles P-C4'-P energy: -48.605
tors. eta vs tors. theta energy: -89.893
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -950.764422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.764422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.216027 (E_RNA)
where:
Base-Base interactions energy: -641.993
where: short stacking energy: -282.419
Base-Backbone interact. energy: 2.270
local terms energy: -311.492191
where:
bonds (distance) C4'-P energy: -54.617
bonds (distance) P-C4' energy: -57.496
flat angles C4'-P-C4' energy: -71.094
flat angles P-C4'-P energy: -50.543
tors. eta vs tors. theta energy: -77.742
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -824.443144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.443144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.173948 (E_RNA)
where:
Base-Base interactions energy: -526.394
where: short stacking energy: -232.556
Base-Backbone interact. energy: -1.483
local terms energy: -297.296839
where:
bonds (distance) C4'-P energy: -62.170
bonds (distance) P-C4' energy: -64.742
flat angles C4'-P-C4' energy: -61.429
flat angles P-C4'-P energy: -44.012
tors. eta vs tors. theta energy: -64.944
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: 8, replica: 1
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -798.700596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.700596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.955691 (E_RNA)
where:
Base-Base interactions energy: -529.328
where: short stacking energy: -229.993
Base-Backbone interact. energy: 0.295
local terms energy: -270.922670
where:
bonds (distance) C4'-P energy: -60.226
bonds (distance) P-C4' energy: -53.638
flat angles C4'-P-C4' energy: -57.316
flat angles P-C4'-P energy: -46.934
tors. eta vs tors. theta energy: -52.807
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -719.999390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.999390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.952288 (E_RNA)
where:
Base-Base interactions energy: -479.351
where: short stacking energy: -201.123
Base-Backbone interact. energy: -0.989
local terms energy: -240.613236
where:
bonds (distance) C4'-P energy: -65.004
bonds (distance) P-C4' energy: -45.721
flat angles C4'-P-C4' energy: -54.975
flat angles P-C4'-P energy: -41.320
tors. eta vs tors. theta energy: -33.594
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: 10, replica: 2
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -732.363259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.363259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.292296 (E_RNA)
where:
Base-Base interactions energy: -502.688
where: short stacking energy: -206.893
Base-Backbone interact. energy: 0.631
local terms energy: -231.235463
where:
bonds (distance) C4'-P energy: -50.043
bonds (distance) P-C4' energy: -56.554
flat angles C4'-P-C4' energy: -46.187
flat angles P-C4'-P energy: -32.654
tors. eta vs tors. theta energy: -45.797
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: 1, replica: 9
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -1238.380260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.380260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.500976 (E_RNA)
where:
Base-Base interactions energy: -864.501
where: short stacking energy: -370.538
Base-Backbone interact. energy: -0.847
local terms energy: -373.153713
where:
bonds (distance) C4'-P energy: -62.842
bonds (distance) P-C4' energy: -65.987
flat angles C4'-P-C4' energy: -71.351
flat angles P-C4'-P energy: -58.349
tors. eta vs tors. theta energy: -114.625
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -1190.095928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.095928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.701123 (E_RNA)
where:
Base-Base interactions energy: -821.742
where: short stacking energy: -367.575
Base-Backbone interact. energy: 0.251
local terms energy: -369.209354
where:
bonds (distance) C4'-P energy: -69.288
bonds (distance) P-C4' energy: -73.525
flat angles C4'-P-C4' energy: -73.225
flat angles P-C4'-P energy: -53.137
tors. eta vs tors. theta energy: -100.033
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -1161.599810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.599810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.890167 (E_RNA)
where:
Base-Base interactions energy: -802.109
where: short stacking energy: -336.555
Base-Backbone interact. energy: 0.124
local terms energy: -359.905060
where:
bonds (distance) C4'-P energy: -72.743
bonds (distance) P-C4' energy: -65.498
flat angles C4'-P-C4' energy: -75.555
flat angles P-C4'-P energy: -45.708
tors. eta vs tors. theta energy: -100.401
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -1110.284152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.284152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.382417 (E_RNA)
where:
Base-Base interactions energy: -757.172
where: short stacking energy: -329.991
Base-Backbone interact. energy: -1.770
local terms energy: -352.440301
where:
bonds (distance) C4'-P energy: -57.978
bonds (distance) P-C4' energy: -71.772
flat angles C4'-P-C4' energy: -73.262
flat angles P-C4'-P energy: -46.584
tors. eta vs tors. theta energy: -102.844
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -1010.546327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.546327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.432770 (E_RNA)
where:
Base-Base interactions energy: -683.382
where: short stacking energy: -311.237
Base-Backbone interact. energy: -0.902
local terms energy: -327.148870
where:
bonds (distance) C4'-P energy: -64.446
bonds (distance) P-C4' energy: -63.209
flat angles C4'-P-C4' energy: -69.543
flat angles P-C4'-P energy: -43.716
tors. eta vs tors. theta energy: -86.234
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -934.494463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.494463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.038545 (E_RNA)
where:
Base-Base interactions energy: -634.164
where: short stacking energy: -272.988
Base-Backbone interact. energy: -1.101
local terms energy: -300.772771
where:
bonds (distance) C4'-P energy: -66.464
bonds (distance) P-C4' energy: -50.254
flat angles C4'-P-C4' energy: -67.880
flat angles P-C4'-P energy: -42.623
tors. eta vs tors. theta energy: -73.551
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -879.486981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.486981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.320859 (E_RNA)
where:
Base-Base interactions energy: -602.485
where: short stacking energy: -233.442
Base-Backbone interact. energy: -1.246
local terms energy: -276.589927
where:
bonds (distance) C4'-P energy: -60.909
bonds (distance) P-C4' energy: -59.854
flat angles C4'-P-C4' energy: -58.765
flat angles P-C4'-P energy: -42.622
tors. eta vs tors. theta energy: -54.440
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: 8, replica: 1
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -778.201197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.201197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.994567 (E_RNA)
where:
Base-Base interactions energy: -541.881
where: short stacking energy: -223.002
Base-Backbone interact. energy: -0.683
local terms energy: -236.429929
where:
bonds (distance) C4'-P energy: -49.784
bonds (distance) P-C4' energy: -53.122
flat angles C4'-P-C4' energy: -58.659
flat angles P-C4'-P energy: -29.822
tors. eta vs tors. theta energy: -45.043
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -765.608584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.608584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.885881 (E_RNA)
where:
Base-Base interactions energy: -520.860
where: short stacking energy: -221.221
Base-Backbone interact. energy: -2.159
local terms energy: -243.866867
where:
bonds (distance) C4'-P energy: -55.201
bonds (distance) P-C4' energy: -53.165
flat angles C4'-P-C4' energy: -56.907
flat angles P-C4'-P energy: -34.819
tors. eta vs tors. theta energy: -43.774
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -747.344298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.344298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.738365 (E_RNA)
where:
Base-Base interactions energy: -495.235
where: short stacking energy: -220.907
Base-Backbone interact. energy: -0.709
local terms energy: -251.794247
where:
bonds (distance) C4'-P energy: -58.740
bonds (distance) P-C4' energy: -59.818
flat angles C4'-P-C4' energy: -55.710
flat angles P-C4'-P energy: -32.172
tors. eta vs tors. theta energy: -45.355
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -1223.317606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.317606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.845422 (E_RNA)
where:
Base-Base interactions energy: -849.041
where: short stacking energy: -366.781
Base-Backbone interact. energy: 1.993
local terms energy: -376.797639
where:
bonds (distance) C4'-P energy: -68.005
bonds (distance) P-C4' energy: -77.869
flat angles C4'-P-C4' energy: -70.179
flat angles P-C4'-P energy: -51.923
tors. eta vs tors. theta energy: -108.821
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -1177.440733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.440733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.647081 (E_RNA)
where:
Base-Base interactions energy: -817.425
where: short stacking energy: -360.007
Base-Backbone interact. energy: -0.055
local terms energy: -360.167274
where:
bonds (distance) C4'-P energy: -62.137
bonds (distance) P-C4' energy: -73.421
flat angles C4'-P-C4' energy: -79.342
flat angles P-C4'-P energy: -47.020
tors. eta vs tors. theta energy: -98.247
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: 10
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -1146.987300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.987300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.552955 (E_RNA)
where:
Base-Base interactions energy: -787.794
where: short stacking energy: -356.971
Base-Backbone interact. energy: 0.037
local terms energy: -359.795681
where:
bonds (distance) C4'-P energy: -64.692
bonds (distance) P-C4' energy: -65.330
flat angles C4'-P-C4' energy: -80.248
flat angles P-C4'-P energy: -49.730
tors. eta vs tors. theta energy: -99.795
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -1109.310156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.310156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.674152 (E_RNA)
where:
Base-Base interactions energy: -758.304
where: short stacking energy: -345.941
Base-Backbone interact. energy: 1.369
local terms energy: -352.738638
where:
bonds (distance) C4'-P energy: -73.812
bonds (distance) P-C4' energy: -58.202
flat angles C4'-P-C4' energy: -73.621
flat angles P-C4'-P energy: -41.580
tors. eta vs tors. theta energy: -105.524
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: 5, replica: 7
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -1022.574623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.574623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.618504 (E_RNA)
where:
Base-Base interactions energy: -698.363
where: short stacking energy: -314.986
Base-Backbone interact. energy: -0.963
local terms energy: -324.292563
where:
bonds (distance) C4'-P energy: -57.018
bonds (distance) P-C4' energy: -60.277
flat angles C4'-P-C4' energy: -69.366
flat angles P-C4'-P energy: -50.793
tors. eta vs tors. theta energy: -86.839
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -954.145271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.145271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.431059 (E_RNA)
where:
Base-Base interactions energy: -662.356
where: short stacking energy: -265.288
Base-Backbone interact. energy: -1.087
local terms energy: -290.988596
where:
bonds (distance) C4'-P energy: -63.339
bonds (distance) P-C4' energy: -53.580
flat angles C4'-P-C4' energy: -67.482
flat angles P-C4'-P energy: -38.171
tors. eta vs tors. theta energy: -68.417
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -901.942457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.942457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.150401 (E_RNA)
where:
Base-Base interactions energy: -616.043
where: short stacking energy: -246.889
Base-Backbone interact. energy: 0.686
local terms energy: -287.794312
where:
bonds (distance) C4'-P energy: -43.922
bonds (distance) P-C4' energy: -67.377
flat angles C4'-P-C4' energy: -63.782
flat angles P-C4'-P energy: -47.399
tors. eta vs tors. theta energy: -65.314
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -783.486960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.486960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.148896 (E_RNA)
where:
Base-Base interactions energy: -534.732
where: short stacking energy: -235.992
Base-Backbone interact. energy: 0.433
local terms energy: -249.849847
where:
bonds (distance) C4'-P energy: -39.489
bonds (distance) P-C4' energy: -58.297
flat angles C4'-P-C4' energy: -62.916
flat angles P-C4'-P energy: -39.956
tors. eta vs tors. theta energy: -49.193
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: 9, replica: 2
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -771.269573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.269573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.809173 (E_RNA)
where:
Base-Base interactions energy: -498.660
where: short stacking energy: -203.907
Base-Backbone interact. energy: 0.352
local terms energy: -274.501106
where:
bonds (distance) C4'-P energy: -56.109
bonds (distance) P-C4' energy: -66.268
flat angles C4'-P-C4' energy: -60.536
flat angles P-C4'-P energy: -40.746
tors. eta vs tors. theta energy: -50.843
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -738.932645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.932645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.060731 (E_RNA)
where:
Base-Base interactions energy: -493.690
where: short stacking energy: -211.623
Base-Backbone interact. energy: -0.630
local terms energy: -249.741386
where:
bonds (distance) C4'-P energy: -57.020
bonds (distance) P-C4' energy: -64.595
flat angles C4'-P-C4' energy: -52.204
flat angles P-C4'-P energy: -32.946
tors. eta vs tors. theta energy: -42.977
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: 1, replica: 9
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -1241.015792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.015792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.978175 (E_RNA)
where:
Base-Base interactions energy: -857.723
where: short stacking energy: -367.442
Base-Backbone interact. energy: -2.941
local terms energy: -381.313915
where:
bonds (distance) C4'-P energy: -64.063
bonds (distance) P-C4' energy: -67.888
flat angles C4'-P-C4' energy: -85.404
flat angles P-C4'-P energy: -55.463
tors. eta vs tors. theta energy: -108.496
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: 4
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -1211.355309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.355309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.595235 (E_RNA)
where:
Base-Base interactions energy: -840.839
where: short stacking energy: -354.080
Base-Backbone interact. energy: -0.641
local terms energy: -370.115415
where:
bonds (distance) C4'-P energy: -71.163
bonds (distance) P-C4' energy: -69.736
flat angles C4'-P-C4' energy: -72.950
flat angles P-C4'-P energy: -54.993
tors. eta vs tors. theta energy: -101.273
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -1154.084125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.084125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.767378 (E_RNA)
where:
Base-Base interactions energy: -789.299
where: short stacking energy: -338.832
Base-Backbone interact. energy: -0.550
local terms energy: -364.917966
where:
bonds (distance) C4'-P energy: -72.151
bonds (distance) P-C4' energy: -67.738
flat angles C4'-P-C4' energy: -72.855
flat angles P-C4'-P energy: -48.780
tors. eta vs tors. theta energy: -103.394
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -1093.997911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.997911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.161822 (E_RNA)
where:
Base-Base interactions energy: -740.215
where: short stacking energy: -344.216
Base-Backbone interact. energy: -0.853
local terms energy: -354.093604
where:
bonds (distance) C4'-P energy: -55.897
bonds (distance) P-C4' energy: -74.461
flat angles C4'-P-C4' energy: -74.028
flat angles P-C4'-P energy: -46.756
tors. eta vs tors. theta energy: -102.952
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -1026.732354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.732354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.559962 (E_RNA)
where:
Base-Base interactions energy: -689.315
where: short stacking energy: -294.783
Base-Backbone interact. energy: -0.071
local terms energy: -338.173932
where:
bonds (distance) C4'-P energy: -55.719
bonds (distance) P-C4' energy: -72.649
flat angles C4'-P-C4' energy: -76.022
flat angles P-C4'-P energy: -46.856
tors. eta vs tors. theta energy: -86.928
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: 6, replica: 8
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -978.447711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.447711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.879251 (E_RNA)
where:
Base-Base interactions energy: -680.293
where: short stacking energy: -293.754
Base-Backbone interact. energy: -1.541
local terms energy: -297.045340
where:
bonds (distance) C4'-P energy: -61.904
bonds (distance) P-C4' energy: -66.231
flat angles C4'-P-C4' energy: -62.796
flat angles P-C4'-P energy: -30.092
tors. eta vs tors. theta energy: -76.022
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: 7, replica: 5
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -940.788123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.788123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.121148 (E_RNA)
where:
Base-Base interactions energy: -653.096
where: short stacking energy: -275.376
Base-Backbone interact. energy: -0.779
local terms energy: -287.246575
where:
bonds (distance) C4'-P energy: -65.198
bonds (distance) P-C4' energy: -54.428
flat angles C4'-P-C4' energy: -64.101
flat angles P-C4'-P energy: -32.851
tors. eta vs tors. theta energy: -70.668
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -819.195672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.195672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.854778 (E_RNA)
where:
Base-Base interactions energy: -558.981
where: short stacking energy: -227.157
Base-Backbone interact. energy: 0.682
local terms energy: -261.555732
where:
bonds (distance) C4'-P energy: -52.912
bonds (distance) P-C4' energy: -54.073
flat angles C4'-P-C4' energy: -66.611
flat angles P-C4'-P energy: -36.065
tors. eta vs tors. theta energy: -51.895
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -774.723985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.723985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.367944 (E_RNA)
where:
Base-Base interactions energy: -521.837
where: short stacking energy: -222.804
Base-Backbone interact. energy: -1.338
local terms energy: -252.193146
where:
bonds (distance) C4'-P energy: -49.380
bonds (distance) P-C4' energy: -57.206
flat angles C4'-P-C4' energy: -57.275
flat angles P-C4'-P energy: -42.414
tors. eta vs tors. theta energy: -45.919
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: 10, replica: 6
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -755.404457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.404457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.076132 (E_RNA)
where:
Base-Base interactions energy: -503.866
where: short stacking energy: -223.087
Base-Backbone interact. energy: 0.694
local terms energy: -252.904238
where:
bonds (distance) C4'-P energy: -55.348
bonds (distance) P-C4' energy: -58.904
flat angles C4'-P-C4' energy: -50.544
flat angles P-C4'-P energy: -32.685
tors. eta vs tors. theta energy: -55.423
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -1223.451342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.451342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.836472 (E_RNA)
where:
Base-Base interactions energy: -837.493
where: short stacking energy: -369.693
Base-Backbone interact. energy: -1.959
local terms energy: -384.384894
where:
bonds (distance) C4'-P energy: -65.126
bonds (distance) P-C4' energy: -76.534
flat angles C4'-P-C4' energy: -83.485
flat angles P-C4'-P energy: -51.080
tors. eta vs tors. theta energy: -108.159
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: 4
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -1202.173859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.173859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.702715 (E_RNA)
where:
Base-Base interactions energy: -837.769
where: short stacking energy: -361.478
Base-Backbone interact. energy: -0.760
local terms energy: -364.173710
where:
bonds (distance) C4'-P energy: -75.171
bonds (distance) P-C4' energy: -64.499
flat angles C4'-P-C4' energy: -75.656
flat angles P-C4'-P energy: -47.853
tors. eta vs tors. theta energy: -100.995
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: 10
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -1172.334235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.334235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.658847 (E_RNA)
where:
Base-Base interactions energy: -822.471
where: short stacking energy: -364.437
Base-Backbone interact. energy: -1.327
local terms energy: -348.861197
where:
bonds (distance) C4'-P energy: -61.704
bonds (distance) P-C4' energy: -58.269
flat angles C4'-P-C4' energy: -72.898
flat angles P-C4'-P energy: -54.994
tors. eta vs tors. theta energy: -100.995
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -1104.613160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.613160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.271764 (E_RNA)
where:
Base-Base interactions energy: -753.300
where: short stacking energy: -342.629
Base-Backbone interact. energy: -0.680
local terms energy: -351.292400
where:
bonds (distance) C4'-P energy: -71.064
bonds (distance) P-C4' energy: -66.092
flat angles C4'-P-C4' energy: -65.697
flat angles P-C4'-P energy: -45.996
tors. eta vs tors. theta energy: -102.444
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: 5, replica: 7
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -1039.449148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.449148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.764308 (E_RNA)
where:
Base-Base interactions energy: -718.658
where: short stacking energy: -302.967
Base-Backbone interact. energy: -1.476
local terms energy: -319.630701
where:
bonds (distance) C4'-P energy: -52.883
bonds (distance) P-C4' energy: -66.580
flat angles C4'-P-C4' energy: -70.325
flat angles P-C4'-P energy: -46.774
tors. eta vs tors. theta energy: -83.070
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -969.407753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.407753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.817383 (E_RNA)
where:
Base-Base interactions energy: -658.327
where: short stacking energy: -275.987
Base-Backbone interact. energy: -0.569
local terms energy: -310.921694
where:
bonds (distance) C4'-P energy: -62.692
bonds (distance) P-C4' energy: -62.957
flat angles C4'-P-C4' energy: -67.864
flat angles P-C4'-P energy: -43.261
tors. eta vs tors. theta energy: -74.148
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -906.827632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.827632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.150603 (E_RNA)
where:
Base-Base interactions energy: -621.052
where: short stacking energy: -263.278
Base-Backbone interact. energy: 1.415
local terms energy: -287.514384
where:
bonds (distance) C4'-P energy: -53.716
bonds (distance) P-C4' energy: -68.445
flat angles C4'-P-C4' energy: -60.453
flat angles P-C4'-P energy: -39.890
tors. eta vs tors. theta energy: -65.011
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -801.697170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.697170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.245415 (E_RNA)
where:
Base-Base interactions energy: -543.816
where: short stacking energy: -226.570
Base-Backbone interact. energy: -0.004
local terms energy: -258.425023
where:
bonds (distance) C4'-P energy: -49.989
bonds (distance) P-C4' energy: -51.691
flat angles C4'-P-C4' energy: -66.080
flat angles P-C4'-P energy: -39.494
tors. eta vs tors. theta energy: -51.171
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: 9, replica: 2
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -768.783513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.783513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.180936 (E_RNA)
where:
Base-Base interactions energy: -496.109
where: short stacking energy: -210.628
Base-Backbone interact. energy: -1.175
local terms energy: -271.896861
where:
bonds (distance) C4'-P energy: -62.281
bonds (distance) P-C4' energy: -61.808
flat angles C4'-P-C4' energy: -65.012
flat angles P-C4'-P energy: -25.807
tors. eta vs tors. theta energy: -56.988
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -721.074505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.074505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.041660 (E_RNA)
where:
Base-Base interactions energy: -508.629
where: short stacking energy: -204.366
Base-Backbone interact. energy: 0.617
local terms energy: -214.029556
where:
bonds (distance) C4'-P energy: -56.045
bonds (distance) P-C4' energy: -54.619
flat angles C4'-P-C4' energy: -42.050
flat angles P-C4'-P energy: -23.766
tors. eta vs tors. theta energy: -37.549
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: 1, replica: 9
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -1230.642717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.642717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.177458 (E_RNA)
where:
Base-Base interactions energy: -845.415
where: short stacking energy: -354.698
Base-Backbone interact. energy: -0.647
local terms energy: -385.115944
where:
bonds (distance) C4'-P energy: -76.139
bonds (distance) P-C4' energy: -67.903
flat angles C4'-P-C4' energy: -78.735
flat angles P-C4'-P energy: -50.513
tors. eta vs tors. theta energy: -111.827
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -1197.262111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.262111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.935459 (E_RNA)
where:
Base-Base interactions energy: -832.149
where: short stacking energy: -358.794
Base-Backbone interact. energy: 1.280
local terms energy: -368.066194
where:
bonds (distance) C4'-P energy: -69.151
bonds (distance) P-C4' energy: -65.862
flat angles C4'-P-C4' energy: -77.218
flat angles P-C4'-P energy: -53.228
tors. eta vs tors. theta energy: -102.607
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -1155.417027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.417027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.853464 (E_RNA)
where:
Base-Base interactions energy: -802.135
where: short stacking energy: -350.678
Base-Backbone interact. energy: -1.855
local terms energy: -351.863074
where:
bonds (distance) C4'-P energy: -65.979
bonds (distance) P-C4' energy: -61.597
flat angles C4'-P-C4' energy: -77.896
flat angles P-C4'-P energy: -46.948
tors. eta vs tors. theta energy: -99.444
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -1140.175859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.175859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.823076 (E_RNA)
where:
Base-Base interactions energy: -778.941
where: short stacking energy: -347.508
Base-Backbone interact. energy: -0.065
local terms energy: -361.816536
where:
bonds (distance) C4'-P energy: -58.662
bonds (distance) P-C4' energy: -63.301
flat angles C4'-P-C4' energy: -80.118
flat angles P-C4'-P energy: -54.109
tors. eta vs tors. theta energy: -105.627
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -1030.743142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.743142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.144974 (E_RNA)
where:
Base-Base interactions energy: -708.869
where: short stacking energy: -309.645
Base-Backbone interact. energy: -0.933
local terms energy: -321.342740
where:
bonds (distance) C4'-P energy: -61.631
bonds (distance) P-C4' energy: -56.730
flat angles C4'-P-C4' energy: -71.090
flat angles P-C4'-P energy: -43.098
tors. eta vs tors. theta energy: -88.794
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -951.765033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.765033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.190265 (E_RNA)
where:
Base-Base interactions energy: -654.487
where: short stacking energy: -280.449
Base-Backbone interact. energy: -0.554
local terms energy: -297.148899
where:
bonds (distance) C4'-P energy: -55.410
bonds (distance) P-C4' energy: -60.763
flat angles C4'-P-C4' energy: -67.383
flat angles P-C4'-P energy: -43.346
tors. eta vs tors. theta energy: -70.247
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -888.198157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.198157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.364961 (E_RNA)
where:
Base-Base interactions energy: -593.019
where: short stacking energy: -265.944
Base-Backbone interact. energy: -0.840
local terms energy: -295.505868
where:
bonds (distance) C4'-P energy: -61.471
bonds (distance) P-C4' energy: -55.124
flat angles C4'-P-C4' energy: -61.956
flat angles P-C4'-P energy: -55.081
tors. eta vs tors. theta energy: -61.873
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -769.300411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.300411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.672843 (E_RNA)
where:
Base-Base interactions energy: -517.180
where: short stacking energy: -229.475
Base-Backbone interact. energy: -1.148
local terms energy: -251.345057
where:
bonds (distance) C4'-P energy: -52.370
bonds (distance) P-C4' energy: -62.711
flat angles C4'-P-C4' energy: -54.860
flat angles P-C4'-P energy: -26.407
tors. eta vs tors. theta energy: -54.997
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -765.135095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.135095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.684184 (E_RNA)
where:
Base-Base interactions energy: -504.854
where: short stacking energy: -210.080
Base-Backbone interact. energy: 1.974
local terms energy: -271.803840
where:
bonds (distance) C4'-P energy: -68.664
bonds (distance) P-C4' energy: -54.953
flat angles C4'-P-C4' energy: -57.319
flat angles P-C4'-P energy: -46.387
tors. eta vs tors. theta energy: -44.481
Dist. restrs. and SS energy: 9.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -749.143099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.143099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.583656 (E_RNA)
where:
Base-Base interactions energy: -503.421
where: short stacking energy: -212.672
Base-Backbone interact. energy: 0.998
local terms energy: -248.160890
where:
bonds (distance) C4'-P energy: -61.790
bonds (distance) P-C4' energy: -44.328
flat angles C4'-P-C4' energy: -47.393
flat angles P-C4'-P energy: -45.233
tors. eta vs tors. theta energy: -49.417
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: 1, replica: 9
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -1249.890459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.890459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.054832 (E_RNA)
where:
Base-Base interactions energy: -853.415
where: short stacking energy: -360.049
Base-Backbone interact. energy: -1.080
local terms energy: -395.559732
where:
bonds (distance) C4'-P energy: -72.601
bonds (distance) P-C4' energy: -76.150
flat angles C4'-P-C4' energy: -79.834
flat angles P-C4'-P energy: -55.638
tors. eta vs tors. theta energy: -111.337
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -1214.409468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.409468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.782042 (E_RNA)
where:
Base-Base interactions energy: -846.202
where: short stacking energy: -370.157
Base-Backbone interact. energy: -0.926
local terms energy: -367.653794
where:
bonds (distance) C4'-P energy: -65.941
bonds (distance) P-C4' energy: -68.867
flat angles C4'-P-C4' energy: -82.720
flat angles P-C4'-P energy: -44.916
tors. eta vs tors. theta energy: -105.209
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -1158.704673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.704673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.328246 (E_RNA)
where:
Base-Base interactions energy: -798.554
where: short stacking energy: -344.540
Base-Backbone interact. energy: -0.217
local terms energy: -360.557064
where:
bonds (distance) C4'-P energy: -65.949
bonds (distance) P-C4' energy: -66.631
flat angles C4'-P-C4' energy: -72.511
flat angles P-C4'-P energy: -52.931
tors. eta vs tors. theta energy: -102.534
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: 4, replica: 7
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -1071.686797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.686797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.377941 (E_RNA)
where:
Base-Base interactions energy: -714.715
where: short stacking energy: -323.123
Base-Backbone interact. energy: -0.882
local terms energy: -356.780609
where:
bonds (distance) C4'-P energy: -62.690
bonds (distance) P-C4' energy: -72.539
flat angles C4'-P-C4' energy: -79.252
flat angles P-C4'-P energy: -49.708
tors. eta vs tors. theta energy: -92.591
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: 5, replica: 3
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -1073.458719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.458719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.720672 (E_RNA)
where:
Base-Base interactions energy: -723.127
where: short stacking energy: -324.013
Base-Backbone interact. energy: -0.688
local terms energy: -349.905457
where:
bonds (distance) C4'-P energy: -55.501
bonds (distance) P-C4' energy: -74.367
flat angles C4'-P-C4' energy: -74.323
flat angles P-C4'-P energy: -46.049
tors. eta vs tors. theta energy: -99.666
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -931.494994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.494994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.082578 (E_RNA)
where:
Base-Base interactions energy: -632.328
where: short stacking energy: -267.715
Base-Backbone interact. energy: -2.081
local terms energy: -297.673074
where:
bonds (distance) C4'-P energy: -54.366
bonds (distance) P-C4' energy: -50.206
flat angles C4'-P-C4' energy: -78.430
flat angles P-C4'-P energy: -48.762
tors. eta vs tors. theta energy: -65.908
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -900.625581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.625581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.306531 (E_RNA)
where:
Base-Base interactions energy: -610.433
where: short stacking energy: -275.684
Base-Backbone interact. energy: 0.531
local terms energy: -291.404921
where:
bonds (distance) C4'-P energy: -66.582
bonds (distance) P-C4' energy: -55.801
flat angles C4'-P-C4' energy: -57.440
flat angles P-C4'-P energy: -44.264
tors. eta vs tors. theta energy: -67.317
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: 8, replica: 6
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -798.780403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.780403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.630630 (E_RNA)
where:
Base-Base interactions energy: -539.127
where: short stacking energy: -219.518
Base-Backbone interact. energy: -1.008
local terms energy: -259.495823
where:
bonds (distance) C4'-P energy: -57.586
bonds (distance) P-C4' energy: -53.902
flat angles C4'-P-C4' energy: -60.738
flat angles P-C4'-P energy: -34.060
tors. eta vs tors. theta energy: -53.210
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: 9, replica: 1
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -784.323271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.323271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.877435 (E_RNA)
where:
Base-Base interactions energy: -539.485
where: short stacking energy: -224.280
Base-Backbone interact. energy: -0.842
local terms energy: -244.551058
where:
bonds (distance) C4'-P energy: -46.235
bonds (distance) P-C4' energy: -59.980
flat angles C4'-P-C4' energy: -50.874
flat angles P-C4'-P energy: -38.376
tors. eta vs tors. theta energy: -49.085
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -725.155627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.155627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.131003 (E_RNA)
where:
Base-Base interactions energy: -474.574
where: short stacking energy: -200.762
Base-Backbone interact. energy: 1.832
local terms energy: -253.388609
where:
bonds (distance) C4'-P energy: -58.929
bonds (distance) P-C4' energy: -63.105
flat angles C4'-P-C4' energy: -62.328
flat angles P-C4'-P energy: -35.373
tors. eta vs tors. theta energy: -33.654
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: 1, replica: 9
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -1265.835607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.835607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.043134 (E_RNA)
where:
Base-Base interactions energy: -870.827
where: short stacking energy: -378.751
Base-Backbone interact. energy: -2.375
local terms energy: -392.841950
where:
bonds (distance) C4'-P energy: -66.557
bonds (distance) P-C4' energy: -72.966
flat angles C4'-P-C4' energy: -81.598
flat angles P-C4'-P energy: -54.825
tors. eta vs tors. theta energy: -116.896
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -1187.490698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.490698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.660417 (E_RNA)
where:
Base-Base interactions energy: -827.892
where: short stacking energy: -359.670
Base-Backbone interact. energy: -0.291
local terms energy: -359.477518
where:
bonds (distance) C4'-P energy: -62.496
bonds (distance) P-C4' energy: -66.356
flat angles C4'-P-C4' energy: -75.119
flat angles P-C4'-P energy: -51.214
tors. eta vs tors. theta energy: -104.292
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -1154.002295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.002295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.448193 (E_RNA)
where:
Base-Base interactions energy: -798.594
where: short stacking energy: -351.603
Base-Backbone interact. energy: -1.047
local terms energy: -354.807341
where:
bonds (distance) C4'-P energy: -69.063
bonds (distance) P-C4' energy: -67.958
flat angles C4'-P-C4' energy: -73.787
flat angles P-C4'-P energy: -44.298
tors. eta vs tors. theta energy: -99.702
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: 4, replica: 7
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -1056.824797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.824797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.081533 (E_RNA)
where:
Base-Base interactions energy: -708.819
where: short stacking energy: -327.818
Base-Backbone interact. energy: -1.674
local terms energy: -346.588323
where:
bonds (distance) C4'-P energy: -69.221
bonds (distance) P-C4' energy: -60.990
flat angles C4'-P-C4' energy: -76.236
flat angles P-C4'-P energy: -53.514
tors. eta vs tors. theta energy: -86.627
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: 3
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -1063.978887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.978887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.631049 (E_RNA)
where:
Base-Base interactions energy: -714.234
where: short stacking energy: -315.027
Base-Backbone interact. energy: -0.433
local terms energy: -349.963289
where:
bonds (distance) C4'-P energy: -68.004
bonds (distance) P-C4' energy: -62.991
flat angles C4'-P-C4' energy: -76.705
flat angles P-C4'-P energy: -47.193
tors. eta vs tors. theta energy: -95.071
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -966.152328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.152328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.413556 (E_RNA)
where:
Base-Base interactions energy: -664.407
where: short stacking energy: -275.769
Base-Backbone interact. energy: -2.026
local terms energy: -299.980868
where:
bonds (distance) C4'-P energy: -62.501
bonds (distance) P-C4' energy: -60.656
flat angles C4'-P-C4' energy: -59.035
flat angles P-C4'-P energy: -44.166
tors. eta vs tors. theta energy: -73.622
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -958.704002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.704002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.406194 (E_RNA)
where:
Base-Base interactions energy: -658.643
where: short stacking energy: -297.992
Base-Backbone interact. energy: 0.198
local terms energy: -300.961298
where:
bonds (distance) C4'-P energy: -53.444
bonds (distance) P-C4' energy: -62.062
flat angles C4'-P-C4' energy: -61.817
flat angles P-C4'-P energy: -43.122
tors. eta vs tors. theta energy: -80.517
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -786.099010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.099010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.566226 (E_RNA)
where:
Base-Base interactions energy: -530.780
where: short stacking energy: -219.134
Base-Backbone interact. energy: -1.330
local terms energy: -254.456214
where:
bonds (distance) C4'-P energy: -44.023
bonds (distance) P-C4' energy: -63.728
flat angles C4'-P-C4' energy: -67.215
flat angles P-C4'-P energy: -33.329
tors. eta vs tors. theta energy: -46.161
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -756.807812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.807812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.642740 (E_RNA)
where:
Base-Base interactions energy: -507.833
where: short stacking energy: -230.962
Base-Backbone interact. energy: 0.484
local terms energy: -250.293411
where:
bonds (distance) C4'-P energy: -41.136
bonds (distance) P-C4' energy: -43.297
flat angles C4'-P-C4' energy: -68.403
flat angles P-C4'-P energy: -48.275
tors. eta vs tors. theta energy: -49.183
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: 10, replica: 2
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -725.455775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.455775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.830018 (E_RNA)
where:
Base-Base interactions energy: -471.352
where: short stacking energy: -208.157
Base-Backbone interact. energy: -1.362
local terms energy: -259.116080
where:
bonds (distance) C4'-P energy: -45.641
bonds (distance) P-C4' energy: -61.183
flat angles C4'-P-C4' energy: -73.774
flat angles P-C4'-P energy: -33.958
tors. eta vs tors. theta energy: -44.561
Dist. restrs. and SS energy: 6.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -1237.141666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.141666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.323296 (E_RNA)
where:
Base-Base interactions energy: -843.541
where: short stacking energy: -365.194
Base-Backbone interact. energy: -2.337
local terms energy: -392.445104
where:
bonds (distance) C4'-P energy: -71.013
bonds (distance) P-C4' energy: -65.544
flat angles C4'-P-C4' energy: -81.739
flat angles P-C4'-P energy: -61.800
tors. eta vs tors. theta energy: -112.349
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: 2, replica: 4
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -1207.098729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.098729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.305374 (E_RNA)
where:
Base-Base interactions energy: -848.060
where: short stacking energy: -355.691
Base-Backbone interact. energy: -1.855
local terms energy: -357.389842
where:
bonds (distance) C4'-P energy: -63.479
bonds (distance) P-C4' energy: -73.581
flat angles C4'-P-C4' energy: -73.330
flat angles P-C4'-P energy: -51.749
tors. eta vs tors. theta energy: -95.250
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -1168.464812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.464812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.707829 (E_RNA)
where:
Base-Base interactions energy: -807.139
where: short stacking energy: -353.923
Base-Backbone interact. energy: -0.490
local terms energy: -361.079165
where:
bonds (distance) C4'-P energy: -73.715
bonds (distance) P-C4' energy: -71.398
flat angles C4'-P-C4' energy: -64.349
flat angles P-C4'-P energy: -48.650
tors. eta vs tors. theta energy: -102.967
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -1089.262846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.262846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.707603 (E_RNA)
where:
Base-Base interactions energy: -732.037
where: short stacking energy: -334.341
Base-Backbone interact. energy: -0.427
local terms energy: -357.243674
where:
bonds (distance) C4'-P energy: -69.529
bonds (distance) P-C4' energy: -58.801
flat angles C4'-P-C4' energy: -73.608
flat angles P-C4'-P energy: -50.876
tors. eta vs tors. theta energy: -104.429
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -1057.887283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.887283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.758057 (E_RNA)
where:
Base-Base interactions energy: -704.633
where: short stacking energy: -300.706
Base-Backbone interact. energy: -0.274
local terms energy: -353.851365
where:
bonds (distance) C4'-P energy: -69.664
bonds (distance) P-C4' energy: -73.434
flat angles C4'-P-C4' energy: -72.247
flat angles P-C4'-P energy: -46.578
tors. eta vs tors. theta energy: -91.929
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -960.202865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.202865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.602288 (E_RNA)
where:
Base-Base interactions energy: -625.199
where: short stacking energy: -261.659
Base-Backbone interact. energy: -2.013
local terms energy: -333.389792
where:
bonds (distance) C4'-P energy: -64.217
bonds (distance) P-C4' energy: -77.093
flat angles C4'-P-C4' energy: -67.170
flat angles P-C4'-P energy: -46.044
tors. eta vs tors. theta energy: -78.865
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -969.855202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.855202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.366177 (E_RNA)
where:
Base-Base interactions energy: -670.877
where: short stacking energy: -293.024
Base-Backbone interact. energy: -1.610
local terms energy: -297.879256
where:
bonds (distance) C4'-P energy: -57.813
bonds (distance) P-C4' energy: -57.606
flat angles C4'-P-C4' energy: -67.918
flat angles P-C4'-P energy: -38.527
tors. eta vs tors. theta energy: -76.016
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: 8, replica: 1
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -803.729897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.729897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.369326 (E_RNA)
where:
Base-Base interactions energy: -523.498
where: short stacking energy: -236.034
Base-Backbone interact. energy: -3.092
local terms energy: -279.779120
where:
bonds (distance) C4'-P energy: -59.336
bonds (distance) P-C4' energy: -60.595
flat angles C4'-P-C4' energy: -68.386
flat angles P-C4'-P energy: -35.527
tors. eta vs tors. theta energy: -55.934
Dist. restrs. and SS energy: 2.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -761.198691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.198691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.998049 (E_RNA)
where:
Base-Base interactions energy: -515.980
where: short stacking energy: -214.886
Base-Backbone interact. energy: 1.979
local terms energy: -247.996950
where:
bonds (distance) C4'-P energy: -60.484
bonds (distance) P-C4' energy: -53.060
flat angles C4'-P-C4' energy: -53.389
flat angles P-C4'-P energy: -39.383
tors. eta vs tors. theta energy: -41.681
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -708.363913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.363913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.661399 (E_RNA)
where:
Base-Base interactions energy: -474.636
where: short stacking energy: -207.567
Base-Backbone interact. energy: 4.902
local terms energy: -239.926913
where:
bonds (distance) C4'-P energy: -40.466
bonds (distance) P-C4' energy: -63.452
flat angles C4'-P-C4' energy: -58.944
flat angles P-C4'-P energy: -32.242
tors. eta vs tors. theta energy: -44.822
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -1241.709848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.709848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.295501 (E_RNA)
where:
Base-Base interactions energy: -846.413
where: short stacking energy: -372.481
Base-Backbone interact. energy: -0.985
local terms energy: -394.897794
where:
bonds (distance) C4'-P energy: -69.892
bonds (distance) P-C4' energy: -77.558
flat angles C4'-P-C4' energy: -81.307
flat angles P-C4'-P energy: -55.754
tors. eta vs tors. theta energy: -110.388
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: 2, replica: 4
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -1190.862255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.862255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.195280 (E_RNA)
where:
Base-Base interactions energy: -822.575
where: short stacking energy: -354.317
Base-Backbone interact. energy: -1.636
local terms energy: -366.984817
where:
bonds (distance) C4'-P energy: -67.375
bonds (distance) P-C4' energy: -62.872
flat angles C4'-P-C4' energy: -76.825
flat angles P-C4'-P energy: -55.894
tors. eta vs tors. theta energy: -104.019
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -1158.842867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.842867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.354686 (E_RNA)
where:
Base-Base interactions energy: -797.083
where: short stacking energy: -363.864
Base-Backbone interact. energy: -0.893
local terms energy: -361.378149
where:
bonds (distance) C4'-P energy: -65.225
bonds (distance) P-C4' energy: -58.976
flat angles C4'-P-C4' energy: -83.799
flat angles P-C4'-P energy: -49.711
tors. eta vs tors. theta energy: -103.667
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: 4, replica: 3
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -1091.892301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.892301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.572085 (E_RNA)
where:
Base-Base interactions energy: -738.400
where: short stacking energy: -357.506
Base-Backbone interact. energy: -0.332
local terms energy: -353.839945
where:
bonds (distance) C4'-P energy: -66.395
bonds (distance) P-C4' energy: -65.706
flat angles C4'-P-C4' energy: -72.933
flat angles P-C4'-P energy: -49.329
tors. eta vs tors. theta energy: -99.476
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: 7
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -1024.083297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.083297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.494675 (E_RNA)
where:
Base-Base interactions energy: -682.758
where: short stacking energy: -293.674
Base-Backbone interact. energy: -0.304
local terms energy: -341.432451
where:
bonds (distance) C4'-P energy: -65.858
bonds (distance) P-C4' energy: -64.784
flat angles C4'-P-C4' energy: -72.964
flat angles P-C4'-P energy: -51.790
tors. eta vs tors. theta energy: -86.036
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: 6, replica: 5
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -978.882371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.882371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.599056 (E_RNA)
where:
Base-Base interactions energy: -674.801
where: short stacking energy: -302.672
Base-Backbone interact. energy: -0.632
local terms energy: -304.166103
where:
bonds (distance) C4'-P energy: -46.827
bonds (distance) P-C4' energy: -65.141
flat angles C4'-P-C4' energy: -70.423
flat angles P-C4'-P energy: -42.550
tors. eta vs tors. theta energy: -79.224
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: 7, replica: 8
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -911.854579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.854579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.351915 (E_RNA)
where:
Base-Base interactions energy: -629.426
where: short stacking energy: -262.749
Base-Backbone interact. energy: -0.170
local terms energy: -282.756162
where:
bonds (distance) C4'-P energy: -60.793
bonds (distance) P-C4' energy: -60.949
flat angles C4'-P-C4' energy: -63.713
flat angles P-C4'-P energy: -38.878
tors. eta vs tors. theta energy: -58.422
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -805.150911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.150911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.935080 (E_RNA)
where:
Base-Base interactions energy: -522.727
where: short stacking energy: -228.259
Base-Backbone interact. energy: -0.856
local terms energy: -282.351422
where:
bonds (distance) C4'-P energy: -61.166
bonds (distance) P-C4' energy: -56.940
flat angles C4'-P-C4' energy: -65.986
flat angles P-C4'-P energy: -44.546
tors. eta vs tors. theta energy: -53.713
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: 9, replica: 6
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -785.218569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.218569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.621467 (E_RNA)
where:
Base-Base interactions energy: -533.935
where: short stacking energy: -210.277
Base-Backbone interact. energy: -0.910
local terms energy: -250.776684
where:
bonds (distance) C4'-P energy: -53.743
bonds (distance) P-C4' energy: -48.411
flat angles C4'-P-C4' energy: -57.835
flat angles P-C4'-P energy: -38.252
tors. eta vs tors. theta energy: -52.536
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: 10, replica: 2
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -717.285496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.285496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.729589 (E_RNA)
where:
Base-Base interactions energy: -474.238
where: short stacking energy: -185.703
Base-Backbone interact. energy: -0.495
local terms energy: -243.996117
where:
bonds (distance) C4'-P energy: -58.974
bonds (distance) P-C4' energy: -70.190
flat angles C4'-P-C4' energy: -48.836
flat angles P-C4'-P energy: -25.412
tors. eta vs tors. theta energy: -40.584
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: 1, replica: 9
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -1226.503569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.503569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.014314 (E_RNA)
where:
Base-Base interactions energy: -858.123
where: short stacking energy: -368.594
Base-Backbone interact. energy: -2.888
local terms energy: -366.002628
where:
bonds (distance) C4'-P energy: -67.878
bonds (distance) P-C4' energy: -67.922
flat angles C4'-P-C4' energy: -77.942
flat angles P-C4'-P energy: -53.307
tors. eta vs tors. theta energy: -98.953
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -1198.000936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.000936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.183278 (E_RNA)
where:
Base-Base interactions energy: -839.045
where: short stacking energy: -354.170
Base-Backbone interact. energy: -0.576
local terms energy: -358.562169
where:
bonds (distance) C4'-P energy: -63.004
bonds (distance) P-C4' energy: -67.891
flat angles C4'-P-C4' energy: -74.198
flat angles P-C4'-P energy: -55.269
tors. eta vs tors. theta energy: -98.200
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -1183.426271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.426271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.717173 (E_RNA)
where:
Base-Base interactions energy: -820.990
where: short stacking energy: -346.478
Base-Backbone interact. energy: -0.745
local terms energy: -361.982416
where:
bonds (distance) C4'-P energy: -66.160
bonds (distance) P-C4' energy: -64.649
flat angles C4'-P-C4' energy: -82.869
flat angles P-C4'-P energy: -47.909
tors. eta vs tors. theta energy: -100.395
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -1106.263037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.263037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.829521 (E_RNA)
where:
Base-Base interactions energy: -740.373
where: short stacking energy: -346.014
Base-Backbone interact. energy: -1.174
local terms energy: -365.283106
where:
bonds (distance) C4'-P energy: -66.918
bonds (distance) P-C4' energy: -74.613
flat angles C4'-P-C4' energy: -75.967
flat angles P-C4'-P energy: -44.959
tors. eta vs tors. theta energy: -102.826
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: 5, replica: 7
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -1071.481765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.481765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.892751 (E_RNA)
where:
Base-Base interactions energy: -733.754
where: short stacking energy: -320.450
Base-Backbone interact. energy: 0.859
local terms energy: -338.997113
where:
bonds (distance) C4'-P energy: -49.128
bonds (distance) P-C4' energy: -69.948
flat angles C4'-P-C4' energy: -77.196
flat angles P-C4'-P energy: -56.117
tors. eta vs tors. theta energy: -86.608
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: 6, replica: 5
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -937.300445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.300445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.705182 (E_RNA)
where:
Base-Base interactions energy: -633.229
where: short stacking energy: -270.204
Base-Backbone interact. energy: -0.636
local terms energy: -304.840430
where:
bonds (distance) C4'-P energy: -58.791
bonds (distance) P-C4' energy: -51.859
flat angles C4'-P-C4' energy: -67.456
flat angles P-C4'-P energy: -46.159
tors. eta vs tors. theta energy: -80.575
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -895.699856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.699856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.103738 (E_RNA)
where:
Base-Base interactions energy: -616.703
where: short stacking energy: -238.584
Base-Backbone interact. energy: 0.157
local terms energy: -279.557767
where:
bonds (distance) C4'-P energy: -42.605
bonds (distance) P-C4' energy: -62.550
flat angles C4'-P-C4' energy: -68.701
flat angles P-C4'-P energy: -47.235
tors. eta vs tors. theta energy: -58.467
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -791.584385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.584385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.190230 (E_RNA)
where:
Base-Base interactions energy: -551.581
where: short stacking energy: -214.159
Base-Backbone interact. energy: 0.213
local terms energy: -240.821591
where:
bonds (distance) C4'-P energy: -51.159
bonds (distance) P-C4' energy: -51.731
flat angles C4'-P-C4' energy: -62.858
flat angles P-C4'-P energy: -30.101
tors. eta vs tors. theta energy: -44.972
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: 9, replica: 1
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -760.597169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.597169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.020857 (E_RNA)
where:
Base-Base interactions energy: -503.416
where: short stacking energy: -219.890
Base-Backbone interact. energy: -1.354
local terms energy: -260.250762
where:
bonds (distance) C4'-P energy: -57.775
bonds (distance) P-C4' energy: -53.627
flat angles C4'-P-C4' energy: -63.747
flat angles P-C4'-P energy: -37.383
tors. eta vs tors. theta energy: -47.718
Dist. restrs. and SS energy: 4.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -728.177091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.177091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.305177 (E_RNA)
where:
Base-Base interactions energy: -478.342
where: short stacking energy: -190.261
Base-Backbone interact. energy: -1.665
local terms energy: -250.298504
where:
bonds (distance) C4'-P energy: -59.597
bonds (distance) P-C4' energy: -56.252
flat angles C4'-P-C4' energy: -52.679
flat angles P-C4'-P energy: -41.232
tors. eta vs tors. theta energy: -40.539
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: 1, replica: 9
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -1225.478123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.478123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.860585 (E_RNA)
where:
Base-Base interactions energy: -847.700
where: short stacking energy: -359.049
Base-Backbone interact. energy: -1.276
local terms energy: -376.884080
where:
bonds (distance) C4'-P energy: -73.407
bonds (distance) P-C4' energy: -62.059
flat angles C4'-P-C4' energy: -80.683
flat angles P-C4'-P energy: -51.356
tors. eta vs tors. theta energy: -109.379
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -1191.696657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.696657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.895024 (E_RNA)
where:
Base-Base interactions energy: -836.249
where: short stacking energy: -360.057
Base-Backbone interact. energy: 1.872
local terms energy: -357.518055
where:
bonds (distance) C4'-P energy: -65.716
bonds (distance) P-C4' energy: -60.056
flat angles C4'-P-C4' energy: -79.057
flat angles P-C4'-P energy: -50.964
tors. eta vs tors. theta energy: -101.724
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -1154.480571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.480571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.929751 (E_RNA)
where:
Base-Base interactions energy: -804.181
where: short stacking energy: -338.042
Base-Backbone interact. energy: -0.488
local terms energy: -350.260768
where:
bonds (distance) C4'-P energy: -59.560
bonds (distance) P-C4' energy: -68.568
flat angles C4'-P-C4' energy: -77.066
flat angles P-C4'-P energy: -48.323
tors. eta vs tors. theta energy: -96.744
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: 3
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -1115.030607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.030607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.226830 (E_RNA)
where:
Base-Base interactions energy: -752.396
where: short stacking energy: -341.645
Base-Backbone interact. energy: -0.743
local terms energy: -363.087746
where:
bonds (distance) C4'-P energy: -69.401
bonds (distance) P-C4' energy: -63.328
flat angles C4'-P-C4' energy: -76.104
flat angles P-C4'-P energy: -51.865
tors. eta vs tors. theta energy: -102.389
Dist. restrs. and SS energy: 1.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -1048.538217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.538217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.644551 (E_RNA)
where:
Base-Base interactions energy: -710.450
where: short stacking energy: -320.393
Base-Backbone interact. energy: 0.562
local terms energy: -338.756044
where:
bonds (distance) C4'-P energy: -53.873
bonds (distance) P-C4' energy: -68.128
flat angles C4'-P-C4' energy: -76.892
flat angles P-C4'-P energy: -44.695
tors. eta vs tors. theta energy: -95.168
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -950.152238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.152238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.023623 (E_RNA)
where:
Base-Base interactions energy: -644.598
where: short stacking energy: -281.339
Base-Backbone interact. energy: -0.900
local terms energy: -305.525953
where:
bonds (distance) C4'-P energy: -48.615
bonds (distance) P-C4' energy: -67.980
flat angles C4'-P-C4' energy: -72.750
flat angles P-C4'-P energy: -35.692
tors. eta vs tors. theta energy: -80.489
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -858.420656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.420656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.714293 (E_RNA)
where:
Base-Base interactions energy: -555.345
where: short stacking energy: -227.221
Base-Backbone interact. energy: -0.940
local terms energy: -303.430116
where:
bonds (distance) C4'-P energy: -69.262
bonds (distance) P-C4' energy: -57.075
flat angles C4'-P-C4' energy: -63.480
flat angles P-C4'-P energy: -54.496
tors. eta vs tors. theta energy: -59.116
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -817.160129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.160129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.768327 (E_RNA)
where:
Base-Base interactions energy: -544.600
where: short stacking energy: -233.283
Base-Backbone interact. energy: -0.427
local terms energy: -272.741500
where:
bonds (distance) C4'-P energy: -54.236
bonds (distance) P-C4' energy: -57.448
flat angles C4'-P-C4' energy: -67.055
flat angles P-C4'-P energy: -40.310
tors. eta vs tors. theta energy: -53.692
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -768.703515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.703515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.046455 (E_RNA)
where:
Base-Base interactions energy: -537.370
where: short stacking energy: -219.331
Base-Backbone interact. energy: -0.426
local terms energy: -231.250083
where:
bonds (distance) C4'-P energy: -55.667
bonds (distance) P-C4' energy: -51.193
flat angles C4'-P-C4' energy: -41.801
flat angles P-C4'-P energy: -38.903
tors. eta vs tors. theta energy: -43.686
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: 10, replica: 2
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -735.735769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.735769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.261455 (E_RNA)
where:
Base-Base interactions energy: -488.779
where: short stacking energy: -196.664
Base-Backbone interact. energy: 2.564
local terms energy: -250.046421
where:
bonds (distance) C4'-P energy: -50.454
bonds (distance) P-C4' energy: -64.777
flat angles C4'-P-C4' energy: -54.370
flat angles P-C4'-P energy: -41.092
tors. eta vs tors. theta energy: -39.353
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: 1, replica: 9
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -1230.421238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.421238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.166004 (E_RNA)
where:
Base-Base interactions energy: -846.188
where: short stacking energy: -360.058
Base-Backbone interact. energy: -0.049
local terms energy: -384.928453
where:
bonds (distance) C4'-P energy: -72.864
bonds (distance) P-C4' energy: -73.286
flat angles C4'-P-C4' energy: -75.238
flat angles P-C4'-P energy: -53.166
tors. eta vs tors. theta energy: -110.374
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: 2, replica: 10
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -1185.128182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.128182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.318979 (E_RNA)
where:
Base-Base interactions energy: -814.676
where: short stacking energy: -355.322
Base-Backbone interact. energy: -2.374
local terms energy: -368.268899
where:
bonds (distance) C4'-P energy: -62.191
bonds (distance) P-C4' energy: -79.187
flat angles C4'-P-C4' energy: -78.713
flat angles P-C4'-P energy: -49.766
tors. eta vs tors. theta energy: -98.413
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -1163.800369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.800369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.937660 (E_RNA)
where:
Base-Base interactions energy: -800.756
where: short stacking energy: -343.184
Base-Backbone interact. energy: -1.200
local terms energy: -361.982538
where:
bonds (distance) C4'-P energy: -50.015
bonds (distance) P-C4' energy: -74.017
flat angles C4'-P-C4' energy: -80.565
flat angles P-C4'-P energy: -53.271
tors. eta vs tors. theta energy: -104.114
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -1103.005831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.005831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.312010 (E_RNA)
where:
Base-Base interactions energy: -738.300
where: short stacking energy: -328.464
Base-Backbone interact. energy: -0.671
local terms energy: -364.340530
where:
bonds (distance) C4'-P energy: -69.213
bonds (distance) P-C4' energy: -64.372
flat angles C4'-P-C4' energy: -80.880
flat angles P-C4'-P energy: -51.239
tors. eta vs tors. theta energy: -98.636
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: 7
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -1059.516664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.516664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.535648 (E_RNA)
where:
Base-Base interactions energy: -719.072
where: short stacking energy: -319.198
Base-Backbone interact. energy: 0.058
local terms energy: -341.521475
where:
bonds (distance) C4'-P energy: -55.548
bonds (distance) P-C4' energy: -67.136
flat angles C4'-P-C4' energy: -78.372
flat angles P-C4'-P energy: -54.060
tors. eta vs tors. theta energy: -86.406
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -1018.525177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.525177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.370980 (E_RNA)
where:
Base-Base interactions energy: -705.497
where: short stacking energy: -313.410
Base-Backbone interact. energy: -0.610
local terms energy: -313.263980
where:
bonds (distance) C4'-P energy: -56.509
bonds (distance) P-C4' energy: -54.498
flat angles C4'-P-C4' energy: -72.627
flat angles P-C4'-P energy: -47.703
tors. eta vs tors. theta energy: -81.927
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -830.753455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.753455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.713741 (E_RNA)
where:
Base-Base interactions energy: -554.959
where: short stacking energy: -233.822
Base-Backbone interact. energy: 1.318
local terms energy: -278.072457
where:
bonds (distance) C4'-P energy: -62.273
bonds (distance) P-C4' energy: -68.041
flat angles C4'-P-C4' energy: -63.152
flat angles P-C4'-P energy: -36.945
tors. eta vs tors. theta energy: -47.663
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -831.062527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.062527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.297956 (E_RNA)
where:
Base-Base interactions energy: -561.180
where: short stacking energy: -256.099
Base-Backbone interact. energy: -0.042
local terms energy: -271.075626
where:
bonds (distance) C4'-P energy: -46.449
bonds (distance) P-C4' energy: -48.215
flat angles C4'-P-C4' energy: -61.766
flat angles P-C4'-P energy: -51.215
tors. eta vs tors. theta energy: -63.431
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: 9, replica: 6
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -780.669069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.669069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.600742 (E_RNA)
where:
Base-Base interactions energy: -509.380
where: short stacking energy: -216.537
Base-Backbone interact. energy: 2.207
local terms energy: -274.428512
where:
bonds (distance) C4'-P energy: -53.567
bonds (distance) P-C4' energy: -67.279
flat angles C4'-P-C4' energy: -64.341
flat angles P-C4'-P energy: -39.413
tors. eta vs tors. theta energy: -49.828
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -754.923697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.923697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.796708 (E_RNA)
where:
Base-Base interactions energy: -482.326
where: short stacking energy: -206.669
Base-Backbone interact. energy: -1.269
local terms energy: -273.201512
where:
bonds (distance) C4'-P energy: -64.705
bonds (distance) P-C4' energy: -56.327
flat angles C4'-P-C4' energy: -62.730
flat angles P-C4'-P energy: -40.649
tors. eta vs tors. theta energy: -48.791
Dist. restrs. and SS energy: 1.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -1210.697866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.697866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.061048 (E_RNA)
where:
Base-Base interactions energy: -839.881
where: short stacking energy: -347.066
Base-Backbone interact. energy: 1.837
local terms energy: -373.017661
where:
bonds (distance) C4'-P energy: -72.053
bonds (distance) P-C4' energy: -69.018
flat angles C4'-P-C4' energy: -76.116
flat angles P-C4'-P energy: -50.473
tors. eta vs tors. theta energy: -105.357
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: 10
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -1169.835123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.835123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.200960 (E_RNA)
where:
Base-Base interactions energy: -817.149
where: short stacking energy: -339.881
Base-Backbone interact. energy: -0.553
local terms energy: -352.499402
where:
bonds (distance) C4'-P energy: -60.899
bonds (distance) P-C4' energy: -73.904
flat angles C4'-P-C4' energy: -73.162
flat angles P-C4'-P energy: -46.208
tors. eta vs tors. theta energy: -98.327
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -1112.735166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.735166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.525477 (E_RNA)
where:
Base-Base interactions energy: -749.431
where: short stacking energy: -337.091
Base-Backbone interact. energy: -1.132
local terms energy: -362.963328
where:
bonds (distance) C4'-P energy: -58.342
bonds (distance) P-C4' energy: -69.572
flat angles C4'-P-C4' energy: -75.851
flat angles P-C4'-P energy: -56.486
tors. eta vs tors. theta energy: -102.712
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -1148.898636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.898636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.147805 (E_RNA)
where:
Base-Base interactions energy: -820.478
where: short stacking energy: -358.617
Base-Backbone interact. energy: -0.238
local terms energy: -328.431845
where:
bonds (distance) C4'-P energy: -57.802
bonds (distance) P-C4' energy: -54.567
flat angles C4'-P-C4' energy: -76.376
flat angles P-C4'-P energy: -41.611
tors. eta vs tors. theta energy: -98.075
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -1036.088553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.088553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.797085 (E_RNA)
where:
Base-Base interactions energy: -694.269
where: short stacking energy: -321.039
Base-Backbone interact. energy: -1.875
local terms energy: -340.652962
where:
bonds (distance) C4'-P energy: -57.205
bonds (distance) P-C4' energy: -64.300
flat angles C4'-P-C4' energy: -77.693
flat angles P-C4'-P energy: -43.122
tors. eta vs tors. theta energy: -98.334
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -985.272111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.272111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.512960 (E_RNA)
where:
Base-Base interactions energy: -670.130
where: short stacking energy: -295.844
Base-Backbone interact. energy: -0.344
local terms energy: -315.038572
where:
bonds (distance) C4'-P energy: -62.025
bonds (distance) P-C4' energy: -58.285
flat angles C4'-P-C4' energy: -71.658
flat angles P-C4'-P energy: -42.664
tors. eta vs tors. theta energy: -80.407
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -864.444503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.444503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.836535 (E_RNA)
where:
Base-Base interactions energy: -581.004
where: short stacking energy: -255.704
Base-Backbone interact. energy: 0.228
local terms energy: -284.059827
where:
bonds (distance) C4'-P energy: -60.235
bonds (distance) P-C4' energy: -57.137
flat angles C4'-P-C4' energy: -62.116
flat angles P-C4'-P energy: -40.404
tors. eta vs tors. theta energy: -64.167
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -763.852788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.852788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.965326 (E_RNA)
where:
Base-Base interactions energy: -513.307
where: short stacking energy: -220.032
Base-Backbone interact. energy: 2.137
local terms energy: -253.795269
where:
bonds (distance) C4'-P energy: -62.615
bonds (distance) P-C4' energy: -56.243
flat angles C4'-P-C4' energy: -54.495
flat angles P-C4'-P energy: -39.053
tors. eta vs tors. theta energy: -41.391
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -739.875589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.875589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.656176 (E_RNA)
where:
Base-Base interactions energy: -500.514
where: short stacking energy: -208.534
Base-Backbone interact. energy: 3.008
local terms energy: -243.150593
where:
bonds (distance) C4'-P energy: -53.228
bonds (distance) P-C4' energy: -51.669
flat angles C4'-P-C4' energy: -54.509
flat angles P-C4'-P energy: -45.145
tors. eta vs tors. theta energy: -38.600
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: 10, replica: 2
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -742.743359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.743359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.067964 (E_RNA)
where:
Base-Base interactions energy: -481.106
where: short stacking energy: -199.049
Base-Backbone interact. energy: -0.439
local terms energy: -262.522890
where:
bonds (distance) C4'-P energy: -71.908
bonds (distance) P-C4' energy: -62.230
flat angles C4'-P-C4' energy: -59.562
flat angles P-C4'-P energy: -19.921
tors. eta vs tors. theta energy: -48.901
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: 1, replica: 9
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -1213.729498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.729498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.848559 (E_RNA)
where:
Base-Base interactions energy: -828.982
where: short stacking energy: -351.170
Base-Backbone interact. energy: 3.371
local terms energy: -389.237654
where:
bonds (distance) C4'-P energy: -70.867
bonds (distance) P-C4' energy: -69.771
flat angles C4'-P-C4' energy: -83.159
flat angles P-C4'-P energy: -54.827
tors. eta vs tors. theta energy: -110.613
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -1178.841531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.841531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.137704 (E_RNA)
where:
Base-Base interactions energy: -798.496
where: short stacking energy: -375.711
Base-Backbone interact. energy: -0.556
local terms energy: -380.085589
where:
bonds (distance) C4'-P energy: -70.269
bonds (distance) P-C4' energy: -59.114
flat angles C4'-P-C4' energy: -77.737
flat angles P-C4'-P energy: -59.487
tors. eta vs tors. theta energy: -113.478
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -1153.127552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.127552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.280720 (E_RNA)
where:
Base-Base interactions energy: -800.992
where: short stacking energy: -344.839
Base-Backbone interact. energy: -1.546
local terms energy: -350.742887
where:
bonds (distance) C4'-P energy: -72.283
bonds (distance) P-C4' energy: -66.666
flat angles C4'-P-C4' energy: -76.198
flat angles P-C4'-P energy: -44.884
tors. eta vs tors. theta energy: -90.712
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -1150.115551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.115551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.428664 (E_RNA)
where:
Base-Base interactions energy: -800.811
where: short stacking energy: -344.271
Base-Backbone interact. energy: -1.279
local terms energy: -348.339170
where:
bonds (distance) C4'-P energy: -61.708
bonds (distance) P-C4' energy: -58.775
flat angles C4'-P-C4' energy: -78.592
flat angles P-C4'-P energy: -50.243
tors. eta vs tors. theta energy: -99.020
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -1056.353298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.353298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.046287 (E_RNA)
where:
Base-Base interactions energy: -710.271
where: short stacking energy: -332.281
Base-Backbone interact. energy: -0.138
local terms energy: -346.637250
where:
bonds (distance) C4'-P energy: -49.255
bonds (distance) P-C4' energy: -74.064
flat angles C4'-P-C4' energy: -83.913
flat angles P-C4'-P energy: -48.772
tors. eta vs tors. theta energy: -90.633
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: 6, replica: 5
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -1014.445435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.445435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.879420 (E_RNA)
where:
Base-Base interactions energy: -699.468
where: short stacking energy: -316.577
Base-Backbone interact. energy: 0.183
local terms energy: -315.594388
where:
bonds (distance) C4'-P energy: -54.887
bonds (distance) P-C4' energy: -63.469
flat angles C4'-P-C4' energy: -73.719
flat angles P-C4'-P energy: -41.667
tors. eta vs tors. theta energy: -81.853
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -869.153337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.153337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.358777 (E_RNA)
where:
Base-Base interactions energy: -577.369
where: short stacking energy: -237.284
Base-Backbone interact. energy: -3.215
local terms energy: -289.774716
where:
bonds (distance) C4'-P energy: -51.314
bonds (distance) P-C4' energy: -69.522
flat angles C4'-P-C4' energy: -67.032
flat angles P-C4'-P energy: -40.896
tors. eta vs tors. theta energy: -61.010
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: 8, replica: 1
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -787.387659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.387659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.798565 (E_RNA)
where:
Base-Base interactions energy: -528.656
where: short stacking energy: -236.321
Base-Backbone interact. energy: 3.654
local terms energy: -263.796761
where:
bonds (distance) C4'-P energy: -53.203
bonds (distance) P-C4' energy: -59.624
flat angles C4'-P-C4' energy: -57.382
flat angles P-C4'-P energy: -34.839
tors. eta vs tors. theta energy: -58.749
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: 9, replica: 6
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -734.320401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.320401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.374247 (E_RNA)
where:
Base-Base interactions energy: -488.081
where: short stacking energy: -200.980
Base-Backbone interact. energy: 1.030
local terms energy: -248.323420
where:
bonds (distance) C4'-P energy: -52.357
bonds (distance) P-C4' energy: -54.661
flat angles C4'-P-C4' energy: -56.471
flat angles P-C4'-P energy: -42.158
tors. eta vs tors. theta energy: -42.676
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: 10, replica: 2
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -739.553216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.553216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.505442 (E_RNA)
where:
Base-Base interactions energy: -508.801
where: short stacking energy: -218.363
Base-Backbone interact. energy: -1.001
local terms energy: -230.703117
where:
bonds (distance) C4'-P energy: -48.135
bonds (distance) P-C4' energy: -62.218
flat angles C4'-P-C4' energy: -59.982
flat angles P-C4'-P energy: -28.051
tors. eta vs tors. theta energy: -32.317
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -1230.808934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.808934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.910454 (E_RNA)
where:
Base-Base interactions energy: -850.699
where: short stacking energy: -362.611
Base-Backbone interact. energy: -2.682
local terms energy: -377.529733
where:
bonds (distance) C4'-P energy: -58.130
bonds (distance) P-C4' energy: -69.284
flat angles C4'-P-C4' energy: -78.604
flat angles P-C4'-P energy: -54.386
tors. eta vs tors. theta energy: -117.126
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -1176.166491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.166491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.638748 (E_RNA)
where:
Base-Base interactions energy: -791.604
where: short stacking energy: -378.473
Base-Backbone interact. energy: -0.813
local terms energy: -384.221906
where:
bonds (distance) C4'-P energy: -71.026
bonds (distance) P-C4' energy: -65.857
flat angles C4'-P-C4' energy: -78.758
flat angles P-C4'-P energy: -62.119
tors. eta vs tors. theta energy: -106.461
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: 3, replica: 10
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -1158.522218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.522218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.920098 (E_RNA)
where:
Base-Base interactions energy: -804.462
where: short stacking energy: -330.523
Base-Backbone interact. energy: -1.065
local terms energy: -353.393232
where:
bonds (distance) C4'-P energy: -70.051
bonds (distance) P-C4' energy: -65.355
flat angles C4'-P-C4' energy: -76.879
flat angles P-C4'-P energy: -43.584
tors. eta vs tors. theta energy: -97.524
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: 4, replica: 4
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -1145.453789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.453789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.019351 (E_RNA)
where:
Base-Base interactions energy: -790.909
where: short stacking energy: -344.112
Base-Backbone interact. energy: -0.702
local terms energy: -355.408544
where:
bonds (distance) C4'-P energy: -52.692
bonds (distance) P-C4' energy: -66.255
flat angles C4'-P-C4' energy: -83.480
flat angles P-C4'-P energy: -50.400
tors. eta vs tors. theta energy: -102.582
Dist. restrs. and SS energy: 1.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -1057.719465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.719465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.099353 (E_RNA)
where:
Base-Base interactions energy: -720.781
where: short stacking energy: -314.889
Base-Backbone interact. energy: -2.008
local terms energy: -335.310289
where:
bonds (distance) C4'-P energy: -65.506
bonds (distance) P-C4' energy: -71.573
flat angles C4'-P-C4' energy: -62.656
flat angles P-C4'-P energy: -42.477
tors. eta vs tors. theta energy: -93.099
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -989.829030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.829030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.820054 (E_RNA)
where:
Base-Base interactions energy: -667.774
where: short stacking energy: -293.687
Base-Backbone interact. energy: -2.570
local terms energy: -320.476772
where:
bonds (distance) C4'-P energy: -68.695
bonds (distance) P-C4' energy: -60.902
flat angles C4'-P-C4' energy: -69.328
flat angles P-C4'-P energy: -39.248
tors. eta vs tors. theta energy: -82.304
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: 8
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -905.024056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.024056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.564241 (E_RNA)
where:
Base-Base interactions energy: -629.196
where: short stacking energy: -256.422
Base-Backbone interact. energy: 1.532
local terms energy: -277.900253
where:
bonds (distance) C4'-P energy: -54.994
bonds (distance) P-C4' energy: -66.464
flat angles C4'-P-C4' energy: -67.100
flat angles P-C4'-P energy: -31.148
tors. eta vs tors. theta energy: -58.194
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: 8, replica: 1
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -811.626090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.626090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.148459 (E_RNA)
where:
Base-Base interactions energy: -523.781
where: short stacking energy: -221.417
Base-Backbone interact. energy: -2.972
local terms energy: -285.395532
where:
bonds (distance) C4'-P energy: -65.894
bonds (distance) P-C4' energy: -58.991
flat angles C4'-P-C4' energy: -66.933
flat angles P-C4'-P energy: -37.098
tors. eta vs tors. theta energy: -56.480
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -738.453923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.453923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.024669 (E_RNA)
where:
Base-Base interactions energy: -481.947
where: short stacking energy: -198.869
Base-Backbone interact. energy: 0.272
local terms energy: -257.349568
where:
bonds (distance) C4'-P energy: -53.427
bonds (distance) P-C4' energy: -58.824
flat angles C4'-P-C4' energy: -63.658
flat angles P-C4'-P energy: -41.631
tors. eta vs tors. theta energy: -39.810
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -729.391486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.391486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.952467 (E_RNA)
where:
Base-Base interactions energy: -483.726
where: short stacking energy: -205.104
Base-Backbone interact. energy: -1.213
local terms energy: -245.013500
where:
bonds (distance) C4'-P energy: -62.617
bonds (distance) P-C4' energy: -60.769
flat angles C4'-P-C4' energy: -50.724
flat angles P-C4'-P energy: -20.829
tors. eta vs tors. theta energy: -50.076
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: 1, replica: 9
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -1228.613743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.613743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.981840 (E_RNA)
where:
Base-Base interactions energy: -849.098
where: short stacking energy: -363.438
Base-Backbone interact. energy: 0.155
local terms energy: -380.038529
where:
bonds (distance) C4'-P energy: -70.447
bonds (distance) P-C4' energy: -73.906
flat angles C4'-P-C4' energy: -77.820
flat angles P-C4'-P energy: -51.491
tors. eta vs tors. theta energy: -106.375
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -1188.270548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.270548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.910476 (E_RNA)
where:
Base-Base interactions energy: -811.115
where: short stacking energy: -345.045
Base-Backbone interact. energy: -0.859
local terms energy: -376.935629
where:
bonds (distance) C4'-P energy: -67.755
bonds (distance) P-C4' energy: -69.341
flat angles C4'-P-C4' energy: -82.998
flat angles P-C4'-P energy: -64.489
tors. eta vs tors. theta energy: -92.353
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -1145.339306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.339306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.854012 (E_RNA)
where:
Base-Base interactions energy: -786.253
where: short stacking energy: -357.327
Base-Backbone interact. energy: -0.726
local terms energy: -358.875134
where:
bonds (distance) C4'-P energy: -63.817
bonds (distance) P-C4' energy: -61.515
flat angles C4'-P-C4' energy: -77.722
flat angles P-C4'-P energy: -49.045
tors. eta vs tors. theta energy: -106.776
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: 4, replica: 4
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -1143.648030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.648030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.131084 (E_RNA)
where:
Base-Base interactions energy: -784.142
where: short stacking energy: -341.020
Base-Backbone interact. energy: 1.345
local terms energy: -361.333956
where:
bonds (distance) C4'-P energy: -60.812
bonds (distance) P-C4' energy: -72.172
flat angles C4'-P-C4' energy: -81.029
flat angles P-C4'-P energy: -52.425
tors. eta vs tors. theta energy: -94.896
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -1088.685930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.685930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.071306 (E_RNA)
where:
Base-Base interactions energy: -740.304
where: short stacking energy: -342.135
Base-Backbone interact. energy: -1.740
local terms energy: -347.027246
where:
bonds (distance) C4'-P energy: -59.743
bonds (distance) P-C4' energy: -77.781
flat angles C4'-P-C4' energy: -70.081
flat angles P-C4'-P energy: -47.660
tors. eta vs tors. theta energy: -91.762
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -923.825960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.825960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.250175 (E_RNA)
where:
Base-Base interactions energy: -619.829
where: short stacking energy: -260.269
Base-Backbone interact. energy: -1.921
local terms energy: -302.500239
where:
bonds (distance) C4'-P energy: -54.943
bonds (distance) P-C4' energy: -63.646
flat angles C4'-P-C4' energy: -68.795
flat angles P-C4'-P energy: -44.952
tors. eta vs tors. theta energy: -70.164
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -945.130583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.130583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.591707 (E_RNA)
where:
Base-Base interactions energy: -639.103
where: short stacking energy: -278.621
Base-Backbone interact. energy: -1.300
local terms energy: -305.188894
where:
bonds (distance) C4'-P energy: -56.741
bonds (distance) P-C4' energy: -59.480
flat angles C4'-P-C4' energy: -77.796
flat angles P-C4'-P energy: -44.375
tors. eta vs tors. theta energy: -66.797
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -788.624631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.624631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.512179 (E_RNA)
where:
Base-Base interactions energy: -545.698
where: short stacking energy: -257.159
Base-Backbone interact. energy: -1.272
local terms energy: -242.541695
where:
bonds (distance) C4'-P energy: -40.456
bonds (distance) P-C4' energy: -55.705
flat angles C4'-P-C4' energy: -59.626
flat angles P-C4'-P energy: -31.839
tors. eta vs tors. theta energy: -54.915
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: 9, replica: 2
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -754.128776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.128776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.950830 (E_RNA)
where:
Base-Base interactions energy: -505.598
where: short stacking energy: -199.433
Base-Backbone interact. energy: -3.571
local terms energy: -245.782501
where:
bonds (distance) C4'-P energy: -52.599
bonds (distance) P-C4' energy: -57.110
flat angles C4'-P-C4' energy: -58.800
flat angles P-C4'-P energy: -31.314
tors. eta vs tors. theta energy: -45.960
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: 10, replica: 6
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -733.329190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.329190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.767478 (E_RNA)
where:
Base-Base interactions energy: -486.993
where: short stacking energy: -200.991
Base-Backbone interact. energy: -2.102
local terms energy: -245.672997
where:
bonds (distance) C4'-P energy: -52.721
bonds (distance) P-C4' energy: -58.784
flat angles C4'-P-C4' energy: -54.517
flat angles P-C4'-P energy: -42.068
tors. eta vs tors. theta energy: -37.583
Dist. restrs. and SS energy: 1.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -1213.485089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.485089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.952041 (E_RNA)
where:
Base-Base interactions energy: -831.206
where: short stacking energy: -355.287
Base-Backbone interact. energy: -0.986
local terms energy: -381.760692
where:
bonds (distance) C4'-P energy: -74.290
bonds (distance) P-C4' energy: -72.273
flat angles C4'-P-C4' energy: -79.895
flat angles P-C4'-P energy: -52.947
tors. eta vs tors. theta energy: -102.355
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: 2, replica: 9
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -1218.716715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.716715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.141338 (E_RNA)
where:
Base-Base interactions energy: -833.099
where: short stacking energy: -343.366
Base-Backbone interact. energy: -1.449
local terms energy: -384.593702
where:
bonds (distance) C4'-P energy: -68.729
bonds (distance) P-C4' energy: -76.568
flat angles C4'-P-C4' energy: -82.566
flat angles P-C4'-P energy: -51.755
tors. eta vs tors. theta energy: -104.976
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: 3, replica: 4
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -1164.154341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.154341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.916264 (E_RNA)
where:
Base-Base interactions energy: -802.260
where: short stacking energy: -352.237
Base-Backbone interact. energy: -2.291
local terms energy: -360.364765
where:
bonds (distance) C4'-P energy: -53.766
bonds (distance) P-C4' energy: -63.969
flat angles C4'-P-C4' energy: -79.905
flat angles P-C4'-P energy: -57.931
tors. eta vs tors. theta energy: -104.793
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -1085.648869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.648869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.034288 (E_RNA)
where:
Base-Base interactions energy: -747.390
where: short stacking energy: -343.633
Base-Backbone interact. energy: 0.147
local terms energy: -339.792135
where:
bonds (distance) C4'-P energy: -62.110
bonds (distance) P-C4' energy: -61.322
flat angles C4'-P-C4' energy: -66.497
flat angles P-C4'-P energy: -48.298
tors. eta vs tors. theta energy: -101.565
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -1063.406053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.406053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.572441 (E_RNA)
where:
Base-Base interactions energy: -729.397
where: short stacking energy: -318.723
Base-Backbone interact. energy: -1.205
local terms energy: -332.971242
where:
bonds (distance) C4'-P energy: -65.375
bonds (distance) P-C4' energy: -62.151
flat angles C4'-P-C4' energy: -67.319
flat angles P-C4'-P energy: -49.598
tors. eta vs tors. theta energy: -88.528
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -888.886015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.886015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.262500 (E_RNA)
where:
Base-Base interactions energy: -604.441
where: short stacking energy: -264.853
Base-Backbone interact. energy: 5.309
local terms energy: -291.130003
where:
bonds (distance) C4'-P energy: -58.510
bonds (distance) P-C4' energy: -69.646
flat angles C4'-P-C4' energy: -71.073
flat angles P-C4'-P energy: -43.719
tors. eta vs tors. theta energy: -48.182
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -896.934515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.934515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.057471 (E_RNA)
where:
Base-Base interactions energy: -610.238
where: short stacking energy: -249.866
Base-Backbone interact. energy: -0.656
local terms energy: -287.163726
where:
bonds (distance) C4'-P energy: -67.210
bonds (distance) P-C4' energy: -50.221
flat angles C4'-P-C4' energy: -67.585
flat angles P-C4'-P energy: -36.694
tors. eta vs tors. theta energy: -65.452
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: 8, replica: 1
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -797.924129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.924129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.674937 (E_RNA)
where:
Base-Base interactions energy: -517.126
where: short stacking energy: -216.312
Base-Backbone interact. energy: -0.970
local terms energy: -280.578064
where:
bonds (distance) C4'-P energy: -46.583
bonds (distance) P-C4' energy: -64.959
flat angles C4'-P-C4' energy: -55.569
flat angles P-C4'-P energy: -49.372
tors. eta vs tors. theta energy: -64.095
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: 9, replica: 6
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -764.125096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.125096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.467510 (E_RNA)
where:
Base-Base interactions energy: -533.121
where: short stacking energy: -224.351
Base-Backbone interact. energy: -1.512
local terms energy: -234.834550
where:
bonds (distance) C4'-P energy: -60.801
bonds (distance) P-C4' energy: -49.702
flat angles C4'-P-C4' energy: -44.195
flat angles P-C4'-P energy: -36.510
tors. eta vs tors. theta energy: -43.627
Dist. restrs. and SS energy: 5.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -719.553035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.553035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.650782 (E_RNA)
where:
Base-Base interactions energy: -478.370
where: short stacking energy: -197.574
Base-Backbone interact. energy: -0.986
local terms energy: -241.294797
where:
bonds (distance) C4'-P energy: -48.947
bonds (distance) P-C4' energy: -53.197
flat angles C4'-P-C4' energy: -62.413
flat angles P-C4'-P energy: -36.884
tors. eta vs tors. theta energy: -39.854
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -1225.486819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.486819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.880143 (E_RNA)
where:
Base-Base interactions energy: -849.912
where: short stacking energy: -358.406
Base-Backbone interact. energy: -1.945
local terms energy: -374.022689
where:
bonds (distance) C4'-P energy: -75.719
bonds (distance) P-C4' energy: -74.114
flat angles C4'-P-C4' energy: -82.456
flat angles P-C4'-P energy: -47.304
tors. eta vs tors. theta energy: -94.429
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: 9
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -1231.188829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.188829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.455705 (E_RNA)
where:
Base-Base interactions energy: -848.767
where: short stacking energy: -364.630
Base-Backbone interact. energy: -1.890
local terms energy: -380.798881
where:
bonds (distance) C4'-P energy: -66.078
bonds (distance) P-C4' energy: -71.319
flat angles C4'-P-C4' energy: -83.541
flat angles P-C4'-P energy: -54.547
tors. eta vs tors. theta energy: -105.313
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -1156.611386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.611386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.193774 (E_RNA)
where:
Base-Base interactions energy: -806.014
where: short stacking energy: -345.776
Base-Backbone interact. energy: -1.157
local terms energy: -350.023048
where:
bonds (distance) C4'-P energy: -60.165
bonds (distance) P-C4' energy: -55.784
flat angles C4'-P-C4' energy: -81.382
flat angles P-C4'-P energy: -54.846
tors. eta vs tors. theta energy: -97.847
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: 4, replica: 7
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -1089.219107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.219107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.821354 (E_RNA)
where:
Base-Base interactions energy: -734.385
where: short stacking energy: -335.817
Base-Backbone interact. energy: 0.017
local terms energy: -355.453775
where:
bonds (distance) C4'-P energy: -58.013
bonds (distance) P-C4' energy: -74.237
flat angles C4'-P-C4' energy: -76.704
flat angles P-C4'-P energy: -53.596
tors. eta vs tors. theta energy: -92.905
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -1034.556141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.556141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.632049 (E_RNA)
where:
Base-Base interactions energy: -700.669
where: short stacking energy: -319.941
Base-Backbone interact. energy: -1.611
local terms energy: -333.351781
where:
bonds (distance) C4'-P energy: -64.500
bonds (distance) P-C4' energy: -58.940
flat angles C4'-P-C4' energy: -64.854
flat angles P-C4'-P energy: -42.630
tors. eta vs tors. theta energy: -102.427
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: 289
Temperature: 1.150000
Total energy: -940.281721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.281721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.380285 (E_RNA)
where:
Base-Base interactions energy: -628.151
where: short stacking energy: -281.983
Base-Backbone interact. energy: -0.378
local terms energy: -312.851779
where:
bonds (distance) C4'-P energy: -51.387
bonds (distance) P-C4' energy: -64.580
flat angles C4'-P-C4' energy: -68.593
flat angles P-C4'-P energy: -47.340
tors. eta vs tors. theta energy: -80.951
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: 7, replica: 8
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -890.519118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.519118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.777709 (E_RNA)
where:
Base-Base interactions energy: -581.959
where: short stacking energy: -255.111
Base-Backbone interact. energy: 1.566
local terms energy: -311.384213
where:
bonds (distance) C4'-P energy: -57.281
bonds (distance) P-C4' energy: -72.817
flat angles C4'-P-C4' energy: -75.411
flat angles P-C4'-P energy: -41.152
tors. eta vs tors. theta energy: -64.723
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -795.603050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.603050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.608252 (E_RNA)
where:
Base-Base interactions energy: -524.153
where: short stacking energy: -235.841
Base-Backbone interact. energy: -0.316
local terms energy: -272.139550
where:
bonds (distance) C4'-P energy: -56.607
bonds (distance) P-C4' energy: -61.033
flat angles C4'-P-C4' energy: -63.908
flat angles P-C4'-P energy: -35.569
tors. eta vs tors. theta energy: -55.023
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: 9, replica: 6
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -784.925310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.925310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.345861 (E_RNA)
where:
Base-Base interactions energy: -521.401
where: short stacking energy: -221.841
Base-Backbone interact. energy: 2.065
local terms energy: -266.009903
where:
bonds (distance) C4'-P energy: -46.351
bonds (distance) P-C4' energy: -69.723
flat angles C4'-P-C4' energy: -59.665
flat angles P-C4'-P energy: -39.964
tors. eta vs tors. theta energy: -50.308
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -771.753981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.753981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.150043 (E_RNA)
where:
Base-Base interactions energy: -510.427
where: short stacking energy: -206.493
Base-Backbone interact. energy: 0.370
local terms energy: -262.092841
where:
bonds (distance) C4'-P energy: -55.133
bonds (distance) P-C4' energy: -51.520
flat angles C4'-P-C4' energy: -59.590
flat angles P-C4'-P energy: -45.797
tors. eta vs tors. theta energy: -50.053
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -1241.316588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.316588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.215004 (E_RNA)
where:
Base-Base interactions energy: -858.183
where: short stacking energy: -371.498
Base-Backbone interact. energy: -1.837
local terms energy: -382.195330
where:
bonds (distance) C4'-P energy: -69.058
bonds (distance) P-C4' energy: -66.814
flat angles C4'-P-C4' energy: -82.172
flat angles P-C4'-P energy: -54.632
tors. eta vs tors. theta energy: -109.519
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -1164.296409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.296409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.496730 (E_RNA)
where:
Base-Base interactions energy: -793.324
where: short stacking energy: -357.398
Base-Backbone interact. energy: -0.975
local terms energy: -370.197326
where:
bonds (distance) C4'-P energy: -68.128
bonds (distance) P-C4' energy: -71.817
flat angles C4'-P-C4' energy: -80.580
flat angles P-C4'-P energy: -49.282
tors. eta vs tors. theta energy: -100.391
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -1164.670052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.670052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.120064 (E_RNA)
where:
Base-Base interactions energy: -798.874
where: short stacking energy: -352.056
Base-Backbone interact. energy: 0.074
local terms energy: -366.320528
where:
bonds (distance) C4'-P energy: -60.256
bonds (distance) P-C4' energy: -66.997
flat angles C4'-P-C4' energy: -79.922
flat angles P-C4'-P energy: -50.244
tors. eta vs tors. theta energy: -108.901
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -1081.790705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.790705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.305539 (E_RNA)
where:
Base-Base interactions energy: -746.283
where: short stacking energy: -322.466
Base-Backbone interact. energy: -0.988
local terms energy: -335.034517
where:
bonds (distance) C4'-P energy: -57.574
bonds (distance) P-C4' energy: -66.488
flat angles C4'-P-C4' energy: -69.844
flat angles P-C4'-P energy: -52.748
tors. eta vs tors. theta energy: -88.381
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: 5, replica: 3
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -1028.227303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.227303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.985013 (E_RNA)
where:
Base-Base interactions energy: -704.302
where: short stacking energy: -314.771
Base-Backbone interact. energy: -0.833
local terms energy: -323.850544
where:
bonds (distance) C4'-P energy: -60.930
bonds (distance) P-C4' energy: -55.033
flat angles C4'-P-C4' energy: -64.697
flat angles P-C4'-P energy: -47.549
tors. eta vs tors. theta energy: -95.641
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: 5
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -955.576613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.576613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.024727 (E_RNA)
where:
Base-Base interactions energy: -648.108
where: short stacking energy: -278.097
Base-Backbone interact. energy: -1.331
local terms energy: -306.585734
where:
bonds (distance) C4'-P energy: -58.846
bonds (distance) P-C4' energy: -57.712
flat angles C4'-P-C4' energy: -67.018
flat angles P-C4'-P energy: -46.560
tors. eta vs tors. theta energy: -76.450
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: 7, replica: 8
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -877.716557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.716557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.452649 (E_RNA)
where:
Base-Base interactions energy: -570.082
where: short stacking energy: -233.422
Base-Backbone interact. energy: -1.568
local terms energy: -306.801966
where:
bonds (distance) C4'-P energy: -68.944
bonds (distance) P-C4' energy: -58.215
flat angles C4'-P-C4' energy: -67.163
flat angles P-C4'-P energy: -49.119
tors. eta vs tors. theta energy: -63.361
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: 8, replica: 1
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -806.168877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.168877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.558226 (E_RNA)
where:
Base-Base interactions energy: -538.315
where: short stacking energy: -234.590
Base-Backbone interact. energy: -0.480
local terms energy: -267.762930
where:
bonds (distance) C4'-P energy: -65.115
bonds (distance) P-C4' energy: -52.374
flat angles C4'-P-C4' energy: -57.829
flat angles P-C4'-P energy: -37.656
tors. eta vs tors. theta energy: -54.788
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -775.012005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.012005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.658174 (E_RNA)
where:
Base-Base interactions energy: -522.168
where: short stacking energy: -215.977
Base-Backbone interact. energy: -0.163
local terms energy: -253.327979
where:
bonds (distance) C4'-P energy: -52.485
bonds (distance) P-C4' energy: -57.170
flat angles C4'-P-C4' energy: -58.832
flat angles P-C4'-P energy: -34.314
tors. eta vs tors. theta energy: -50.527
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -736.655170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.655170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.236008 (E_RNA)
where:
Base-Base interactions energy: -492.165
where: short stacking energy: -214.361
Base-Backbone interact. energy: -0.534
local terms energy: -245.536861
where:
bonds (distance) C4'-P energy: -54.045
bonds (distance) P-C4' energy: -60.689
flat angles C4'-P-C4' energy: -55.653
flat angles P-C4'-P energy: -34.870
tors. eta vs tors. theta energy: -40.279
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: 1, replica: 9
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -1236.072409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.072409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.628824 (E_RNA)
where:
Base-Base interactions energy: -842.813
where: short stacking energy: -351.773
Base-Backbone interact. energy: -2.417
local terms energy: -391.399041
where:
bonds (distance) C4'-P energy: -75.717
bonds (distance) P-C4' energy: -76.213
flat angles C4'-P-C4' energy: -85.813
flat angles P-C4'-P energy: -47.390
tors. eta vs tors. theta energy: -106.267
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: 2, replica: 4
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -1195.982408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.982408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.507891 (E_RNA)
where:
Base-Base interactions energy: -825.123
where: short stacking energy: -354.447
Base-Backbone interact. energy: -1.076
local terms energy: -370.308338
where:
bonds (distance) C4'-P energy: -73.752
bonds (distance) P-C4' energy: -58.751
flat angles C4'-P-C4' energy: -78.968
flat angles P-C4'-P energy: -57.027
tors. eta vs tors. theta energy: -101.810
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -1148.777690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.777690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.206045 (E_RNA)
where:
Base-Base interactions energy: -801.751
where: short stacking energy: -334.072
Base-Backbone interact. energy: 0.197
local terms energy: -347.652339
where:
bonds (distance) C4'-P energy: -67.388
bonds (distance) P-C4' energy: -64.621
flat angles C4'-P-C4' energy: -72.846
flat angles P-C4'-P energy: -43.776
tors. eta vs tors. theta energy: -99.022
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -1071.145430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.145430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.007885 (E_RNA)
where:
Base-Base interactions energy: -722.434
where: short stacking energy: -328.575
Base-Backbone interact. energy: -0.543
local terms energy: -349.030490
where:
bonds (distance) C4'-P energy: -65.478
bonds (distance) P-C4' energy: -59.774
flat angles C4'-P-C4' energy: -74.727
flat angles P-C4'-P energy: -48.987
tors. eta vs tors. theta energy: -100.064
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: 5, replica: 7
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -1071.473438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.473438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.978721 (E_RNA)
where:
Base-Base interactions energy: -751.163
where: short stacking energy: -321.570
Base-Backbone interact. energy: -1.607
local terms energy: -319.208831
where:
bonds (distance) C4'-P energy: -59.250
bonds (distance) P-C4' energy: -60.206
flat angles C4'-P-C4' energy: -64.413
flat angles P-C4'-P energy: -50.211
tors. eta vs tors. theta energy: -85.130
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -926.212335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.212335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.921691 (E_RNA)
where:
Base-Base interactions energy: -631.233
where: short stacking energy: -261.296
Base-Backbone interact. energy: -0.477
local terms energy: -295.211997
where:
bonds (distance) C4'-P energy: -62.260
bonds (distance) P-C4' energy: -53.567
flat angles C4'-P-C4' energy: -71.076
flat angles P-C4'-P energy: -35.771
tors. eta vs tors. theta energy: -72.538
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: 7, replica: 8
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -878.572185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.572185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.980395 (E_RNA)
where:
Base-Base interactions energy: -599.963
where: short stacking energy: -238.820
Base-Backbone interact. energy: 1.698
local terms energy: -280.715690
where:
bonds (distance) C4'-P energy: -50.552
bonds (distance) P-C4' energy: -58.852
flat angles C4'-P-C4' energy: -77.398
flat angles P-C4'-P energy: -37.405
tors. eta vs tors. theta energy: -56.508
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: 8, replica: 1
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -782.542467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.542467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.145588 (E_RNA)
where:
Base-Base interactions energy: -527.670
where: short stacking energy: -227.634
Base-Backbone interact. energy: -0.816
local terms energy: -254.659834
where:
bonds (distance) C4'-P energy: -47.689
bonds (distance) P-C4' energy: -66.539
flat angles C4'-P-C4' energy: -39.991
flat angles P-C4'-P energy: -43.233
tors. eta vs tors. theta energy: -57.207
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -756.224184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.224184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.975340 (E_RNA)
where:
Base-Base interactions energy: -508.387
where: short stacking energy: -213.712
Base-Backbone interact. energy: -1.131
local terms energy: -247.456930
where:
bonds (distance) C4'-P energy: -43.876
bonds (distance) P-C4' energy: -58.510
flat angles C4'-P-C4' energy: -75.299
flat angles P-C4'-P energy: -21.186
tors. eta vs tors. theta energy: -48.585
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: 10, replica: 6
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -726.326367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.326367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.801118 (E_RNA)
where:
Base-Base interactions energy: -473.046
where: short stacking energy: -202.986
Base-Backbone interact. energy: -0.729
local terms energy: -253.026575
where:
bonds (distance) C4'-P energy: -49.686
bonds (distance) P-C4' energy: -61.852
flat angles C4'-P-C4' energy: -63.894
flat angles P-C4'-P energy: -45.240
tors. eta vs tors. theta energy: -32.355
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -1237.285352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.285352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.810714 (E_RNA)
where:
Base-Base interactions energy: -842.429
where: short stacking energy: -360.159
Base-Backbone interact. energy: -1.495
local terms energy: -394.887005
where:
bonds (distance) C4'-P energy: -78.730
bonds (distance) P-C4' energy: -69.420
flat angles C4'-P-C4' energy: -84.691
flat angles P-C4'-P energy: -59.213
tors. eta vs tors. theta energy: -102.833
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: 2, replica: 4
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -1209.938654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.938654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.474985 (E_RNA)
where:
Base-Base interactions energy: -835.919
where: short stacking energy: -374.496
Base-Backbone interact. energy: -2.088
local terms energy: -372.467591
where:
bonds (distance) C4'-P energy: -62.875
bonds (distance) P-C4' energy: -67.927
flat angles C4'-P-C4' energy: -81.860
flat angles P-C4'-P energy: -54.434
tors. eta vs tors. theta energy: -105.371
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: 10
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -1142.384585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.384585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.089944 (E_RNA)
where:
Base-Base interactions energy: -771.769
where: short stacking energy: -337.598
Base-Backbone interact. energy: 1.641
local terms energy: -372.961957
where:
bonds (distance) C4'-P energy: -74.533
bonds (distance) P-C4' energy: -68.272
flat angles C4'-P-C4' energy: -88.281
flat angles P-C4'-P energy: -44.165
tors. eta vs tors. theta energy: -97.711
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: 3
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -1084.470680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.470680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.180999 (E_RNA)
where:
Base-Base interactions energy: -738.204
where: short stacking energy: -334.443
Base-Backbone interact. energy: -0.482
local terms energy: -346.494555
where:
bonds (distance) C4'-P energy: -68.454
bonds (distance) P-C4' energy: -74.752
flat angles C4'-P-C4' energy: -60.972
flat angles P-C4'-P energy: -51.084
tors. eta vs tors. theta energy: -91.231
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: 7
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -1030.162763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.162763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.066229 (E_RNA)
where:
Base-Base interactions energy: -712.896
where: short stacking energy: -311.122
Base-Backbone interact. energy: 2.242
local terms energy: -320.411436
where:
bonds (distance) C4'-P energy: -50.985
bonds (distance) P-C4' energy: -65.341
flat angles C4'-P-C4' energy: -68.619
flat angles P-C4'-P energy: -42.287
tors. eta vs tors. theta energy: -93.178
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -967.107822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.107822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.263820 (E_RNA)
where:
Base-Base interactions energy: -648.981
where: short stacking energy: -273.887
Base-Backbone interact. energy: 4.734
local terms energy: -324.017194
where:
bonds (distance) C4'-P energy: -68.977
bonds (distance) P-C4' energy: -67.188
flat angles C4'-P-C4' energy: -70.151
flat angles P-C4'-P energy: -39.171
tors. eta vs tors. theta energy: -78.531
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: 8
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -877.871411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.871411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.244168 (E_RNA)
where:
Base-Base interactions energy: -594.000
where: short stacking energy: -263.619
Base-Backbone interact. energy: -1.890
local terms energy: -282.354002
where:
bonds (distance) C4'-P energy: -50.042
bonds (distance) P-C4' energy: -71.475
flat angles C4'-P-C4' energy: -69.854
flat angles P-C4'-P energy: -26.852
tors. eta vs tors. theta energy: -64.131
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -836.389765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.389765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.912080 (E_RNA)
where:
Base-Base interactions energy: -565.193
where: short stacking energy: -253.661
Base-Backbone interact. energy: -2.951
local terms energy: -268.767887
where:
bonds (distance) C4'-P energy: -37.354
bonds (distance) P-C4' energy: -61.265
flat angles C4'-P-C4' energy: -62.258
flat angles P-C4'-P energy: -38.406
tors. eta vs tors. theta energy: -69.485
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -765.538067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.538067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.604875 (E_RNA)
where:
Base-Base interactions energy: -503.793
where: short stacking energy: -216.757
Base-Backbone interact. energy: 3.233
local terms energy: -266.045225
where:
bonds (distance) C4'-P energy: -49.178
bonds (distance) P-C4' energy: -72.268
flat angles C4'-P-C4' energy: -57.942
flat angles P-C4'-P energy: -31.992
tors. eta vs tors. theta energy: -54.666
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: 10, replica: 2
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -700.547586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.547586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.313526 (E_RNA)
where:
Base-Base interactions energy: -467.244
where: short stacking energy: -197.158
Base-Backbone interact. energy: 0.983
local terms energy: -235.052671
where:
bonds (distance) C4'-P energy: -55.581
bonds (distance) P-C4' energy: -48.486
flat angles C4'-P-C4' energy: -66.370
flat angles P-C4'-P energy: -23.785
tors. eta vs tors. theta energy: -40.831
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -1240.266910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.266910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.805202 (E_RNA)
where:
Base-Base interactions energy: -867.035
where: short stacking energy: -359.920
Base-Backbone interact. energy: -2.418
local terms energy: -371.352554
where:
bonds (distance) C4'-P energy: -75.132
bonds (distance) P-C4' energy: -68.419
flat angles C4'-P-C4' energy: -74.514
flat angles P-C4'-P energy: -50.756
tors. eta vs tors. theta energy: -102.533
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: 4
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -1199.757069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.757069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.352977 (E_RNA)
where:
Base-Base interactions energy: -837.439
where: short stacking energy: -362.116
Base-Backbone interact. energy: -1.357
local terms energy: -361.557718
where:
bonds (distance) C4'-P energy: -65.856
bonds (distance) P-C4' energy: -61.435
flat angles C4'-P-C4' energy: -80.957
flat angles P-C4'-P energy: -46.256
tors. eta vs tors. theta energy: -107.054
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: 3, replica: 10
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -1150.406549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.406549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.426833 (E_RNA)
where:
Base-Base interactions energy: -786.819
where: short stacking energy: -349.412
Base-Backbone interact. energy: -1.351
local terms energy: -363.257308
where:
bonds (distance) C4'-P energy: -71.268
bonds (distance) P-C4' energy: -61.374
flat angles C4'-P-C4' energy: -83.800
flat angles P-C4'-P energy: -50.298
tors. eta vs tors. theta energy: -96.518
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -1079.300863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.300863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.958117 (E_RNA)
where:
Base-Base interactions energy: -723.939
where: short stacking energy: -325.441
Base-Backbone interact. energy: -0.200
local terms energy: -355.818494
where:
bonds (distance) C4'-P energy: -68.235
bonds (distance) P-C4' energy: -66.811
flat angles C4'-P-C4' energy: -72.846
flat angles P-C4'-P energy: -47.613
tors. eta vs tors. theta energy: -100.314
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: 5, replica: 7
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -1057.622460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.622460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.116056 (E_RNA)
where:
Base-Base interactions energy: -733.643
where: short stacking energy: -306.307
Base-Backbone interact. energy: -1.517
local terms energy: -322.955212
where:
bonds (distance) C4'-P energy: -46.791
bonds (distance) P-C4' energy: -63.299
flat angles C4'-P-C4' energy: -74.270
flat angles P-C4'-P energy: -48.922
tors. eta vs tors. theta energy: -89.673
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -985.075330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.075330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.648285 (E_RNA)
where:
Base-Base interactions energy: -686.090
where: short stacking energy: -296.380
Base-Backbone interact. energy: 0.529
local terms energy: -300.087443
where:
bonds (distance) C4'-P energy: -55.342
bonds (distance) P-C4' energy: -61.151
flat angles C4'-P-C4' energy: -65.046
flat angles P-C4'-P energy: -33.616
tors. eta vs tors. theta energy: -84.933
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -913.007655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.007655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.398803 (E_RNA)
where:
Base-Base interactions energy: -631.079
where: short stacking energy: -272.063
Base-Backbone interact. energy: 1.539
local terms energy: -283.859084
where:
bonds (distance) C4'-P energy: -65.288
bonds (distance) P-C4' energy: -51.894
flat angles C4'-P-C4' energy: -65.359
flat angles P-C4'-P energy: -40.628
tors. eta vs tors. theta energy: -60.690
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -809.787810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.787810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.382043 (E_RNA)
where:
Base-Base interactions energy: -539.171
where: short stacking energy: -226.960
Base-Backbone interact. energy: 0.156
local terms energy: -271.366850
where:
bonds (distance) C4'-P energy: -57.133
bonds (distance) P-C4' energy: -59.144
flat angles C4'-P-C4' energy: -64.100
flat angles P-C4'-P energy: -24.448
tors. eta vs tors. theta energy: -66.542
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -781.994377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.994377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.549896 (E_RNA)
where:
Base-Base interactions energy: -534.831
where: short stacking energy: -236.560
Base-Backbone interact. energy: 1.010
local terms energy: -251.729581
where:
bonds (distance) C4'-P energy: -69.342
bonds (distance) P-C4' energy: -47.938
flat angles C4'-P-C4' energy: -43.126
flat angles P-C4'-P energy: -47.778
tors. eta vs tors. theta energy: -43.546
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: 10, replica: 2
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -764.045080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.045080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.053084 (E_RNA)
where:
Base-Base interactions energy: -498.926
where: short stacking energy: -211.279
Base-Backbone interact. energy: 0.402
local terms energy: -268.528708
where:
bonds (distance) C4'-P energy: -59.648
bonds (distance) P-C4' energy: -67.258
flat angles C4'-P-C4' energy: -58.058
flat angles P-C4'-P energy: -34.085
tors. eta vs tors. theta energy: -49.480
Dist. restrs. and SS energy: 3.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -1241.114015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.114015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.412493 (E_RNA)
where:
Base-Base interactions energy: -867.698
where: short stacking energy: -369.935
Base-Backbone interact. energy: -2.005
local terms energy: -371.708724
where:
bonds (distance) C4'-P energy: -61.702
bonds (distance) P-C4' energy: -66.559
flat angles C4'-P-C4' energy: -82.546
flat angles P-C4'-P energy: -45.431
tors. eta vs tors. theta energy: -115.471
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -1216.864676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.864676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.309623 (E_RNA)
where:
Base-Base interactions energy: -837.389
where: short stacking energy: -348.685
Base-Backbone interact. energy: -0.854
local terms energy: -379.066656
where:
bonds (distance) C4'-P energy: -69.004
bonds (distance) P-C4' energy: -72.512
flat angles C4'-P-C4' energy: -75.148
flat angles P-C4'-P energy: -55.104
tors. eta vs tors. theta energy: -107.300
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -1144.978308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.978308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.758734 (E_RNA)
where:
Base-Base interactions energy: -794.744
where: short stacking energy: -352.887
Base-Backbone interact. energy: 1.141
local terms energy: -352.155079
where:
bonds (distance) C4'-P energy: -63.598
bonds (distance) P-C4' energy: -64.312
flat angles C4'-P-C4' energy: -70.460
flat angles P-C4'-P energy: -49.841
tors. eta vs tors. theta energy: -103.944
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -1045.258540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.258540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.692140 (E_RNA)
where:
Base-Base interactions energy: -703.593
where: short stacking energy: -330.884
Base-Backbone interact. energy: -0.705
local terms energy: -341.394408
where:
bonds (distance) C4'-P energy: -64.859
bonds (distance) P-C4' energy: -59.861
flat angles C4'-P-C4' energy: -67.624
flat angles P-C4'-P energy: -46.697
tors. eta vs tors. theta energy: -102.353
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -1084.597514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.597514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.113112 (E_RNA)
where:
Base-Base interactions energy: -738.267
where: short stacking energy: -325.273
Base-Backbone interact. energy: -0.676
local terms energy: -346.169988
where:
bonds (distance) C4'-P energy: -67.391
bonds (distance) P-C4' energy: -61.843
flat angles C4'-P-C4' energy: -74.341
flat angles P-C4'-P energy: -49.251
tors. eta vs tors. theta energy: -93.345
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -955.447131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.447131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.026902 (E_RNA)
where:
Base-Base interactions energy: -641.349
where: short stacking energy: -276.081
Base-Backbone interact. energy: -0.987
local terms energy: -313.690660
where:
bonds (distance) C4'-P energy: -63.283
bonds (distance) P-C4' energy: -54.444
flat angles C4'-P-C4' energy: -75.885
flat angles P-C4'-P energy: -41.672
tors. eta vs tors. theta energy: -78.407
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: 7, replica: 8
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -906.633946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.633946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.204965 (E_RNA)
where:
Base-Base interactions energy: -635.154
where: short stacking energy: -266.086
Base-Backbone interact. energy: 0.220
local terms energy: -272.270495
where:
bonds (distance) C4'-P energy: -53.385
bonds (distance) P-C4' energy: -60.215
flat angles C4'-P-C4' energy: -62.077
flat angles P-C4'-P energy: -29.064
tors. eta vs tors. theta energy: -67.530
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -836.480266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.480266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.937217 (E_RNA)
where:
Base-Base interactions energy: -572.022
where: short stacking energy: -247.034
Base-Backbone interact. energy: -1.080
local terms energy: -263.835194
where:
bonds (distance) C4'-P energy: -54.938
bonds (distance) P-C4' energy: -49.260
flat angles C4'-P-C4' energy: -72.277
flat angles P-C4'-P energy: -34.370
tors. eta vs tors. theta energy: -52.990
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -782.528293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.528293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.073781 (E_RNA)
where:
Base-Base interactions energy: -516.820
where: short stacking energy: -218.860
Base-Backbone interact. energy: 3.484
local terms energy: -269.737532
where:
bonds (distance) C4'-P energy: -41.331
bonds (distance) P-C4' energy: -69.024
flat angles C4'-P-C4' energy: -59.798
flat angles P-C4'-P energy: -43.355
tors. eta vs tors. theta energy: -56.230
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: 10, replica: 2
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -737.063450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.063450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.614854 (E_RNA)
where:
Base-Base interactions energy: -494.779
where: short stacking energy: -207.962
Base-Backbone interact. energy: -0.775
local terms energy: -242.060385
where:
bonds (distance) C4'-P energy: -52.579
bonds (distance) P-C4' energy: -43.153
flat angles C4'-P-C4' energy: -56.780
flat angles P-C4'-P energy: -41.855
tors. eta vs tors. theta energy: -47.694
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: 1, replica: 9
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -1222.665332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.665332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.227840 (E_RNA)
where:
Base-Base interactions energy: -845.724
where: short stacking energy: -372.679
Base-Backbone interact. energy: -4.585
local terms energy: -372.919210
where:
bonds (distance) C4'-P energy: -65.468
bonds (distance) P-C4' energy: -71.556
flat angles C4'-P-C4' energy: -77.136
flat angles P-C4'-P energy: -51.924
tors. eta vs tors. theta energy: -106.836
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -1172.924956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.924956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.503581 (E_RNA)
where:
Base-Base interactions energy: -805.011
where: short stacking energy: -359.616
Base-Backbone interact. energy: -0.283
local terms energy: -368.209724
where:
bonds (distance) C4'-P energy: -74.026
bonds (distance) P-C4' energy: -73.474
flat angles C4'-P-C4' energy: -76.298
flat angles P-C4'-P energy: -43.915
tors. eta vs tors. theta energy: -100.496
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -1181.008921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.008921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.120426 (E_RNA)
where:
Base-Base interactions energy: -819.338
where: short stacking energy: -351.088
Base-Backbone interact. energy: -1.479
local terms energy: -361.303255
where:
bonds (distance) C4'-P energy: -62.783
bonds (distance) P-C4' energy: -70.450
flat angles C4'-P-C4' energy: -73.653
flat angles P-C4'-P energy: -55.847
tors. eta vs tors. theta energy: -98.570
Dist. restrs. and SS energy: 1.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -1102.608216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.608216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.901560 (E_RNA)
where:
Base-Base interactions energy: -762.820
where: short stacking energy: -342.198
Base-Backbone interact. energy: 0.827
local terms energy: -340.908679
where:
bonds (distance) C4'-P energy: -61.988
bonds (distance) P-C4' energy: -62.677
flat angles C4'-P-C4' energy: -74.750
flat angles P-C4'-P energy: -44.421
tors. eta vs tors. theta energy: -97.073
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -1030.286026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.286026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.476969 (E_RNA)
where:
Base-Base interactions energy: -692.539
where: short stacking energy: -318.413
Base-Backbone interact. energy: -0.285
local terms energy: -337.652766
where:
bonds (distance) C4'-P energy: -57.460
bonds (distance) P-C4' energy: -74.294
flat angles C4'-P-C4' energy: -76.192
flat angles P-C4'-P energy: -38.950
tors. eta vs tors. theta energy: -90.756
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -939.469780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.469780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.204960 (E_RNA)
where:
Base-Base interactions energy: -645.339
where: short stacking energy: -269.043
Base-Backbone interact. energy: -0.631
local terms energy: -294.235094
where:
bonds (distance) C4'-P energy: -56.511
bonds (distance) P-C4' energy: -62.907
flat angles C4'-P-C4' energy: -62.115
flat angles P-C4'-P energy: -38.324
tors. eta vs tors. theta energy: -74.378
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: 7, replica: 8
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -914.608388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.608388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.247294 (E_RNA)
where:
Base-Base interactions energy: -630.508
where: short stacking energy: -257.912
Base-Backbone interact. energy: -1.044
local terms energy: -283.695946
where:
bonds (distance) C4'-P energy: -62.482
bonds (distance) P-C4' energy: -62.991
flat angles C4'-P-C4' energy: -62.426
flat angles P-C4'-P energy: -30.389
tors. eta vs tors. theta energy: -65.408
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: 8, replica: 1
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -833.145813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.145813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.819503 (E_RNA)
where:
Base-Base interactions energy: -553.150
where: short stacking energy: -241.479
Base-Backbone interact. energy: -1.594
local terms energy: -279.075520
where:
bonds (distance) C4'-P energy: -64.391
bonds (distance) P-C4' energy: -56.899
flat angles C4'-P-C4' energy: -55.034
flat angles P-C4'-P energy: -44.319
tors. eta vs tors. theta energy: -58.433
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: 9, replica: 6
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -779.996867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.996867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.687604 (E_RNA)
where:
Base-Base interactions energy: -544.308
where: short stacking energy: -247.092
Base-Backbone interact. energy: -1.510
local terms energy: -234.870023
where:
bonds (distance) C4'-P energy: -62.526
bonds (distance) P-C4' energy: -47.926
flat angles C4'-P-C4' energy: -61.955
flat angles P-C4'-P energy: -19.479
tors. eta vs tors. theta energy: -42.984
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: 10, replica: 2
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -751.332794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.332794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.048309 (E_RNA)
where:
Base-Base interactions energy: -503.274
where: short stacking energy: -222.461
Base-Backbone interact. energy: -0.007
local terms energy: -248.767535
where:
bonds (distance) C4'-P energy: -61.454
bonds (distance) P-C4' energy: -59.456
flat angles C4'-P-C4' energy: -60.509
flat angles P-C4'-P energy: -22.645
tors. eta vs tors. theta energy: -44.703
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: 1, replica: 9
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -1242.988979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.988979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.127334 (E_RNA)
where:
Base-Base interactions energy: -861.400
where: short stacking energy: -376.476
Base-Backbone interact. energy: -2.860
local terms energy: -379.867630
where:
bonds (distance) C4'-P energy: -74.054
bonds (distance) P-C4' energy: -68.689
flat angles C4'-P-C4' energy: -83.063
flat angles P-C4'-P energy: -49.071
tors. eta vs tors. theta energy: -104.990
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -1186.691956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.691956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.808104 (E_RNA)
where:
Base-Base interactions energy: -818.554
where: short stacking energy: -371.369
Base-Backbone interact. energy: 3.079
local terms energy: -371.333413
where:
bonds (distance) C4'-P energy: -68.861
bonds (distance) P-C4' energy: -74.265
flat angles C4'-P-C4' energy: -71.109
flat angles P-C4'-P energy: -57.969
tors. eta vs tors. theta energy: -99.129
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -1126.155463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.155463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.615041 (E_RNA)
where:
Base-Base interactions energy: -765.505
where: short stacking energy: -346.226
Base-Backbone interact. energy: -2.003
local terms energy: -359.107353
where:
bonds (distance) C4'-P energy: -64.482
bonds (distance) P-C4' energy: -67.692
flat angles C4'-P-C4' energy: -77.304
flat angles P-C4'-P energy: -50.596
tors. eta vs tors. theta energy: -99.033
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -1149.927980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.927980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.440993 (E_RNA)
where:
Base-Base interactions energy: -803.164
where: short stacking energy: -343.219
Base-Backbone interact. energy: -1.167
local terms energy: -346.109979
where:
bonds (distance) C4'-P energy: -58.568
bonds (distance) P-C4' energy: -63.982
flat angles C4'-P-C4' energy: -69.225
flat angles P-C4'-P energy: -47.748
tors. eta vs tors. theta energy: -106.587
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: 5, replica: 3
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -1031.366263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.366263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.151179 (E_RNA)
where:
Base-Base interactions energy: -700.582
where: short stacking energy: -310.191
Base-Backbone interact. energy: 0.082
local terms energy: -331.651061
where:
bonds (distance) C4'-P energy: -54.909
bonds (distance) P-C4' energy: -70.969
flat angles C4'-P-C4' energy: -65.521
flat angles P-C4'-P energy: -47.991
tors. eta vs tors. theta energy: -92.261
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -943.883767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.883767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.558516 (E_RNA)
where:
Base-Base interactions energy: -640.491
where: short stacking energy: -263.793
Base-Backbone interact. energy: -0.619
local terms energy: -303.447953
where:
bonds (distance) C4'-P energy: -65.522
bonds (distance) P-C4' energy: -57.241
flat angles C4'-P-C4' energy: -67.533
flat angles P-C4'-P energy: -43.841
tors. eta vs tors. theta energy: -69.311
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: 7, replica: 8
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -884.282975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.282975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.075034 (E_RNA)
where:
Base-Base interactions energy: -610.531
where: short stacking energy: -231.081
Base-Backbone interact. energy: 0.139
local terms energy: -274.683938
where:
bonds (distance) C4'-P energy: -57.361
bonds (distance) P-C4' energy: -61.454
flat angles C4'-P-C4' energy: -57.704
flat angles P-C4'-P energy: -41.438
tors. eta vs tors. theta energy: -56.728
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: 8, replica: 1
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -802.615733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.615733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.861915 (E_RNA)
where:
Base-Base interactions energy: -530.420
where: short stacking energy: -234.248
Base-Backbone interact. energy: 1.326
local terms energy: -274.768829
where:
bonds (distance) C4'-P energy: -53.170
bonds (distance) P-C4' energy: -58.447
flat angles C4'-P-C4' energy: -67.101
flat angles P-C4'-P energy: -36.193
tors. eta vs tors. theta energy: -59.858
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -761.155586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.155586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.631421 (E_RNA)
where:
Base-Base interactions energy: -514.334
where: short stacking energy: -224.080
Base-Backbone interact. energy: -0.490
local terms energy: -248.807081
where:
bonds (distance) C4'-P energy: -55.758
bonds (distance) P-C4' energy: -66.014
flat angles C4'-P-C4' energy: -47.840
flat angles P-C4'-P energy: -27.846
tors. eta vs tors. theta energy: -51.349
Dist. restrs. and SS energy: 2.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -737.686549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.686549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.950202 (E_RNA)
where:
Base-Base interactions energy: -473.217
where: short stacking energy: -187.993
Base-Backbone interact. energy: 4.758
local terms energy: -271.491493
where:
bonds (distance) C4'-P energy: -59.873
bonds (distance) P-C4' energy: -73.146
flat angles C4'-P-C4' energy: -60.407
flat angles P-C4'-P energy: -37.386
tors. eta vs tors. theta energy: -40.680
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: 1, replica: 9
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -1238.527481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.527481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.715036 (E_RNA)
where:
Base-Base interactions energy: -850.259
where: short stacking energy: -355.576
Base-Backbone interact. energy: -2.922
local terms energy: -385.533969
where:
bonds (distance) C4'-P energy: -73.658
bonds (distance) P-C4' energy: -75.241
flat angles C4'-P-C4' energy: -79.342
flat angles P-C4'-P energy: -52.522
tors. eta vs tors. theta energy: -104.771
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -1172.479629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.479629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.972593 (E_RNA)
where:
Base-Base interactions energy: -792.453
where: short stacking energy: -356.665
Base-Backbone interact. energy: 0.201
local terms energy: -380.720198
where:
bonds (distance) C4'-P energy: -73.293
bonds (distance) P-C4' energy: -79.540
flat angles C4'-P-C4' energy: -78.583
flat angles P-C4'-P energy: -52.841
tors. eta vs tors. theta energy: -96.463
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: 3, replica: 7
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -1127.155926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.155926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.681210 (E_RNA)
where:
Base-Base interactions energy: -768.934
where: short stacking energy: -350.353
Base-Backbone interact. energy: -0.108
local terms energy: -358.639048
where:
bonds (distance) C4'-P energy: -58.312
bonds (distance) P-C4' energy: -66.540
flat angles C4'-P-C4' energy: -80.834
flat angles P-C4'-P energy: -55.003
tors. eta vs tors. theta energy: -97.949
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: 4, replica: 4
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -1129.490674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.490674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.658507 (E_RNA)
where:
Base-Base interactions energy: -786.043
where: short stacking energy: -336.270
Base-Backbone interact. energy: -0.947
local terms energy: -342.668076
where:
bonds (distance) C4'-P energy: -65.941
bonds (distance) P-C4' energy: -71.317
flat angles C4'-P-C4' energy: -66.752
flat angles P-C4'-P energy: -44.028
tors. eta vs tors. theta energy: -94.630
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -1039.478489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.478489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.846944 (E_RNA)
where:
Base-Base interactions energy: -700.730
where: short stacking energy: -334.030
Base-Backbone interact. energy: 0.355
local terms energy: -339.471736
where:
bonds (distance) C4'-P energy: -66.067
bonds (distance) P-C4' energy: -58.447
flat angles C4'-P-C4' energy: -74.711
flat angles P-C4'-P energy: -46.977
tors. eta vs tors. theta energy: -93.270
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -890.345564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.345564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.387307 (E_RNA)
where:
Base-Base interactions energy: -608.797
where: short stacking energy: -267.130
Base-Backbone interact. energy: -0.634
local terms energy: -281.955687
where:
bonds (distance) C4'-P energy: -59.386
bonds (distance) P-C4' energy: -60.208
flat angles C4'-P-C4' energy: -60.927
flat angles P-C4'-P energy: -37.784
tors. eta vs tors. theta energy: -63.651
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: 7, replica: 5
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -892.369727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.369727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.184872 (E_RNA)
where:
Base-Base interactions energy: -601.066
where: short stacking energy: -249.013
Base-Backbone interact. energy: 0.138
local terms energy: -292.256312
where:
bonds (distance) C4'-P energy: -56.421
bonds (distance) P-C4' energy: -74.617
flat angles C4'-P-C4' energy: -56.929
flat angles P-C4'-P energy: -39.542
tors. eta vs tors. theta energy: -64.747
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: 8, replica: 1
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -814.950179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.950179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.726983 (E_RNA)
where:
Base-Base interactions energy: -526.296
where: short stacking energy: -246.260
Base-Backbone interact. energy: -0.703
local terms energy: -289.728325
where:
bonds (distance) C4'-P energy: -61.139
bonds (distance) P-C4' energy: -62.776
flat angles C4'-P-C4' energy: -61.908
flat angles P-C4'-P energy: -39.318
tors. eta vs tors. theta energy: -64.586
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: 9, replica: 2
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -782.227156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.227156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.588638 (E_RNA)
where:
Base-Base interactions energy: -547.181
where: short stacking energy: -233.399
Base-Backbone interact. energy: -0.905
local terms energy: -235.502691
where:
bonds (distance) C4'-P energy: -47.240
bonds (distance) P-C4' energy: -60.655
flat angles C4'-P-C4' energy: -48.118
flat angles P-C4'-P energy: -37.765
tors. eta vs tors. theta energy: -41.725
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -707.841991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.841991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.850493 (E_RNA)
where:
Base-Base interactions energy: -480.277
where: short stacking energy: -197.292
Base-Backbone interact. energy: 0.328
local terms energy: -229.901134
where:
bonds (distance) C4'-P energy: -55.387
bonds (distance) P-C4' energy: -44.864
flat angles C4'-P-C4' energy: -56.563
flat angles P-C4'-P energy: -31.507
tors. eta vs tors. theta energy: -41.582
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: 1, replica: 9
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -1237.997454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.997454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.305867 (E_RNA)
where:
Base-Base interactions energy: -858.969
where: short stacking energy: -372.481
Base-Backbone interact. energy: -1.235
local terms energy: -378.101763
where:
bonds (distance) C4'-P energy: -71.352
bonds (distance) P-C4' energy: -69.077
flat angles C4'-P-C4' energy: -75.470
flat angles P-C4'-P energy: -53.551
tors. eta vs tors. theta energy: -108.651
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -1177.518723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.518723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.890920 (E_RNA)
where:
Base-Base interactions energy: -799.488
where: short stacking energy: -351.314
Base-Backbone interact. energy: 0.256
local terms energy: -378.658653
where:
bonds (distance) C4'-P energy: -68.188
bonds (distance) P-C4' energy: -75.790
flat angles C4'-P-C4' energy: -80.565
flat angles P-C4'-P energy: -52.613
tors. eta vs tors. theta energy: -101.503
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -1174.041578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.041578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.317348 (E_RNA)
where:
Base-Base interactions energy: -813.918
where: short stacking energy: -352.705
Base-Backbone interact. energy: -0.960
local terms energy: -360.439818
where:
bonds (distance) C4'-P energy: -59.288
bonds (distance) P-C4' energy: -62.609
flat angles C4'-P-C4' energy: -82.428
flat angles P-C4'-P energy: -52.362
tors. eta vs tors. theta energy: -103.753
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: 4, replica: 7
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -1096.688208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.688208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.927503 (E_RNA)
where:
Base-Base interactions energy: -755.182
where: short stacking energy: -332.142
Base-Backbone interact. energy: -0.762
local terms energy: -341.983222
where:
bonds (distance) C4'-P energy: -60.810
bonds (distance) P-C4' energy: -65.485
flat angles C4'-P-C4' energy: -65.463
flat angles P-C4'-P energy: -56.415
tors. eta vs tors. theta energy: -93.811
Dist. restrs. and SS energy: 1.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -1039.372916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.372916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.039080 (E_RNA)
where:
Base-Base interactions energy: -698.696
where: short stacking energy: -311.282
Base-Backbone interact. energy: -0.395
local terms energy: -340.947848
where:
bonds (distance) C4'-P energy: -51.483
bonds (distance) P-C4' energy: -64.003
flat angles C4'-P-C4' energy: -78.407
flat angles P-C4'-P energy: -49.870
tors. eta vs tors. theta energy: -97.184
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: 6, replica: 8
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -887.246654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.246654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.483416 (E_RNA)
where:
Base-Base interactions energy: -573.846
where: short stacking energy: -261.136
Base-Backbone interact. energy: -0.426
local terms energy: -314.211412
where:
bonds (distance) C4'-P energy: -65.919
bonds (distance) P-C4' energy: -64.598
flat angles C4'-P-C4' energy: -67.175
flat angles P-C4'-P energy: -41.785
tors. eta vs tors. theta energy: -74.735
Dist. restrs. and SS energy: 1.237 (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: 5
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -871.411428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.411428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.014607 (E_RNA)
where:
Base-Base interactions energy: -598.387
where: short stacking energy: -248.192
Base-Backbone interact. energy: 0.405
local terms energy: -274.032926
where:
bonds (distance) C4'-P energy: -60.785
bonds (distance) P-C4' energy: -54.053
flat angles C4'-P-C4' energy: -50.348
flat angles P-C4'-P energy: -45.055
tors. eta vs tors. theta energy: -63.793
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -834.740156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.740156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.117042 (E_RNA)
where:
Base-Base interactions energy: -560.666
where: short stacking energy: -253.418
Base-Backbone interact. energy: 0.332
local terms energy: -275.783507
where:
bonds (distance) C4'-P energy: -44.962
bonds (distance) P-C4' energy: -63.984
flat angles C4'-P-C4' energy: -60.372
flat angles P-C4'-P energy: -40.969
tors. eta vs tors. theta energy: -65.497
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: 9, replica: 2
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -772.795096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.795096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.260070 (E_RNA)
where:
Base-Base interactions energy: -548.274
where: short stacking energy: -221.937
Base-Backbone interact. energy: -0.823
local terms energy: -224.163115
where:
bonds (distance) C4'-P energy: -54.786
bonds (distance) P-C4' energy: -64.417
flat angles C4'-P-C4' energy: -44.041
flat angles P-C4'-P energy: -17.102
tors. eta vs tors. theta energy: -43.817
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -749.864820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.864820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.621383 (E_RNA)
where:
Base-Base interactions energy: -497.245
where: short stacking energy: -211.019
Base-Backbone interact. energy: -1.445
local terms energy: -251.930995
where:
bonds (distance) C4'-P energy: -62.216
bonds (distance) P-C4' energy: -61.226
flat angles C4'-P-C4' energy: -56.274
flat angles P-C4'-P energy: -28.340
tors. eta vs tors. theta energy: -43.875
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: 1, replica: 9
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -1251.986870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.986870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.344164 (E_RNA)
where:
Base-Base interactions energy: -863.570
where: short stacking energy: -374.949
Base-Backbone interact. energy: -1.153
local terms energy: -387.620796
where:
bonds (distance) C4'-P energy: -71.192
bonds (distance) P-C4' energy: -74.676
flat angles C4'-P-C4' energy: -77.743
flat angles P-C4'-P energy: -56.735
tors. eta vs tors. theta energy: -107.274
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -1185.317970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.317970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.684241 (E_RNA)
where:
Base-Base interactions energy: -807.868
where: short stacking energy: -356.747
Base-Backbone interact. energy: -0.686
local terms energy: -377.129947
where:
bonds (distance) C4'-P energy: -71.430
bonds (distance) P-C4' energy: -60.423
flat angles C4'-P-C4' energy: -81.572
flat angles P-C4'-P energy: -60.293
tors. eta vs tors. theta energy: -103.413
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -1175.561888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.561888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.009308 (E_RNA)
where:
Base-Base interactions energy: -815.897
where: short stacking energy: -339.475
Base-Backbone interact. energy: -0.317
local terms energy: -359.794457
where:
bonds (distance) C4'-P energy: -61.955
bonds (distance) P-C4' energy: -72.387
flat angles C4'-P-C4' energy: -72.113
flat angles P-C4'-P energy: -58.396
tors. eta vs tors. theta energy: -94.944
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -1101.801563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.801563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.523152 (E_RNA)
where:
Base-Base interactions energy: -762.515
where: short stacking energy: -346.970
Base-Backbone interact. energy: -1.079
local terms energy: -338.928877
where:
bonds (distance) C4'-P energy: -53.530
bonds (distance) P-C4' energy: -71.293
flat angles C4'-P-C4' energy: -72.981
flat angles P-C4'-P energy: -49.807
tors. eta vs tors. theta energy: -91.317
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -1059.904198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.904198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.737224 (E_RNA)
where:
Base-Base interactions energy: -706.757
where: short stacking energy: -318.142
Base-Backbone interact. energy: -0.587
local terms energy: -353.392988
where:
bonds (distance) C4'-P energy: -59.516
bonds (distance) P-C4' energy: -67.112
flat angles C4'-P-C4' energy: -79.103
flat angles P-C4'-P energy: -49.798
tors. eta vs tors. theta energy: -97.864
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: 8
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -904.021799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.021799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.451284 (E_RNA)
where:
Base-Base interactions energy: -600.317
where: short stacking energy: -274.156
Base-Backbone interact. energy: 2.732
local terms energy: -306.866539
where:
bonds (distance) C4'-P energy: -70.827
bonds (distance) P-C4' energy: -50.886
flat angles C4'-P-C4' energy: -59.952
flat angles P-C4'-P energy: -56.902
tors. eta vs tors. theta energy: -68.299
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -898.378406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.378406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.101187 (E_RNA)
where:
Base-Base interactions energy: -586.152
where: short stacking energy: -255.685
Base-Backbone interact. energy: -2.177
local terms energy: -310.772674
where:
bonds (distance) C4'-P energy: -59.881
bonds (distance) P-C4' energy: -66.597
flat angles C4'-P-C4' energy: -59.396
flat angles P-C4'-P energy: -44.252
tors. eta vs tors. theta energy: -80.646
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -830.133041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.133041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.379741 (E_RNA)
where:
Base-Base interactions energy: -540.641
where: short stacking energy: -237.512
Base-Backbone interact. energy: -2.231
local terms energy: -287.507214
where:
bonds (distance) C4'-P energy: -64.216
bonds (distance) P-C4' energy: -48.203
flat angles C4'-P-C4' energy: -70.491
flat angles P-C4'-P energy: -47.748
tors. eta vs tors. theta energy: -56.849
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: 9, replica: 2
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -723.227904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.227904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.253503 (E_RNA)
where:
Base-Base interactions energy: -473.471
where: short stacking energy: -204.661
Base-Backbone interact. energy: -0.410
local terms energy: -250.371967
where:
bonds (distance) C4'-P energy: -49.339
bonds (distance) P-C4' energy: -57.863
flat angles C4'-P-C4' energy: -68.779
flat angles P-C4'-P energy: -32.722
tors. eta vs tors. theta energy: -41.669
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: 10, replica: 6
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -718.854329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.854329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.247731 (E_RNA)
where:
Base-Base interactions energy: -480.705
where: short stacking energy: -202.850
Base-Backbone interact. energy: -3.748
local terms energy: -235.794741
where:
bonds (distance) C4'-P energy: -53.082
bonds (distance) P-C4' energy: -53.206
flat angles C4'-P-C4' energy: -53.868
flat angles P-C4'-P energy: -37.445
tors. eta vs tors. theta energy: -38.194
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -1251.628552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.628552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.348420 (E_RNA)
where:
Base-Base interactions energy: -858.529
where: short stacking energy: -361.214
Base-Backbone interact. energy: -1.237
local terms energy: -392.582277
where:
bonds (distance) C4'-P energy: -63.789
bonds (distance) P-C4' energy: -72.986
flat angles C4'-P-C4' energy: -83.286
flat angles P-C4'-P energy: -61.332
tors. eta vs tors. theta energy: -111.190
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: 10
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -1172.692409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.692409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.840369 (E_RNA)
where:
Base-Base interactions energy: -815.343
where: short stacking energy: -342.531
Base-Backbone interact. energy: -1.100
local terms energy: -356.397087
where:
bonds (distance) C4'-P energy: -65.892
bonds (distance) P-C4' energy: -73.965
flat angles C4'-P-C4' energy: -72.570
flat angles P-C4'-P energy: -49.684
tors. eta vs tors. theta energy: -94.285
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -1167.600905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.600905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.932635 (E_RNA)
where:
Base-Base interactions energy: -815.295
where: short stacking energy: -339.688
Base-Backbone interact. energy: -1.882
local terms energy: -350.755459
where:
bonds (distance) C4'-P energy: -56.296
bonds (distance) P-C4' energy: -62.304
flat angles C4'-P-C4' energy: -79.694
flat angles P-C4'-P energy: -57.677
tors. eta vs tors. theta energy: -94.785
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -1070.006913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.006913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.852853 (E_RNA)
where:
Base-Base interactions energy: -716.025
where: short stacking energy: -315.342
Base-Backbone interact. energy: 0.221
local terms energy: -355.048375
where:
bonds (distance) C4'-P energy: -74.527
bonds (distance) P-C4' energy: -78.498
flat angles C4'-P-C4' energy: -63.712
flat angles P-C4'-P energy: -45.392
tors. eta vs tors. theta energy: -92.919
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: 5, replica: 3
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -1040.788372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.788372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.691642 (E_RNA)
where:
Base-Base interactions energy: -708.292
where: short stacking energy: -313.776
Base-Backbone interact. energy: 0.144
local terms energy: -333.543999
where:
bonds (distance) C4'-P energy: -59.192
bonds (distance) P-C4' energy: -65.490
flat angles C4'-P-C4' energy: -71.879
flat angles P-C4'-P energy: -47.431
tors. eta vs tors. theta energy: -89.552
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -894.287990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.287990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.427514 (E_RNA)
where:
Base-Base interactions energy: -589.986
where: short stacking energy: -277.876
Base-Backbone interact. energy: -0.235
local terms energy: -305.206297
where:
bonds (distance) C4'-P energy: -63.259
bonds (distance) P-C4' energy: -59.295
flat angles C4'-P-C4' energy: -61.735
flat angles P-C4'-P energy: -54.581
tors. eta vs tors. theta energy: -66.336
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: 5
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -950.678151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.678151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.096360 (E_RNA)
where:
Base-Base interactions energy: -646.109
where: short stacking energy: -269.936
Base-Backbone interact. energy: -0.454
local terms energy: -304.534287
where:
bonds (distance) C4'-P energy: -69.250
bonds (distance) P-C4' energy: -60.323
flat angles C4'-P-C4' energy: -67.498
flat angles P-C4'-P energy: -42.410
tors. eta vs tors. theta energy: -65.053
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -795.488251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.488251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.901557 (E_RNA)
where:
Base-Base interactions energy: -529.396
where: short stacking energy: -219.003
Base-Backbone interact. energy: -0.125
local terms energy: -267.380583
where:
bonds (distance) C4'-P energy: -58.954
bonds (distance) P-C4' energy: -59.008
flat angles C4'-P-C4' energy: -63.362
flat angles P-C4'-P energy: -36.293
tors. eta vs tors. theta energy: -49.764
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -761.394036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.394036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.346378 (E_RNA)
where:
Base-Base interactions energy: -502.385
where: short stacking energy: -222.123
Base-Backbone interact. energy: 1.099
local terms energy: -261.060041
where:
bonds (distance) C4'-P energy: -51.031
bonds (distance) P-C4' energy: -51.762
flat angles C4'-P-C4' energy: -67.168
flat angles P-C4'-P energy: -41.172
tors. eta vs tors. theta energy: -49.928
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -746.245377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.245377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.735509 (E_RNA)
where:
Base-Base interactions energy: -512.607
where: short stacking energy: -217.805
Base-Backbone interact. energy: 2.854
local terms energy: -236.981585
where:
bonds (distance) C4'-P energy: -50.284
bonds (distance) P-C4' energy: -52.092
flat angles C4'-P-C4' energy: -57.719
flat angles P-C4'-P energy: -32.317
tors. eta vs tors. theta energy: -44.570
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -1231.302391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.302391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.774325 (E_RNA)
where:
Base-Base interactions energy: -863.219
where: short stacking energy: -356.893
Base-Backbone interact. energy: -1.670
local terms energy: -366.884908
where:
bonds (distance) C4'-P energy: -65.956
bonds (distance) P-C4' energy: -65.106
flat angles C4'-P-C4' energy: -75.927
flat angles P-C4'-P energy: -54.966
tors. eta vs tors. theta energy: -104.930
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: 301
Temperature: 0.950000
Total energy: -1192.955226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.955226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.235542 (E_RNA)
where:
Base-Base interactions energy: -833.447
where: short stacking energy: -366.844
Base-Backbone interact. energy: -1.530
local terms energy: -358.258721
where:
bonds (distance) C4'-P energy: -59.226
bonds (distance) P-C4' energy: -72.657
flat angles C4'-P-C4' energy: -69.116
flat angles P-C4'-P energy: -50.795
tors. eta vs tors. theta energy: -106.466
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -1156.635760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.635760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.438441 (E_RNA)
where:
Base-Base interactions energy: -789.430
where: short stacking energy: -358.568
Base-Backbone interact. energy: 1.796
local terms energy: -369.805046
where:
bonds (distance) C4'-P energy: -62.751
bonds (distance) P-C4' energy: -70.487
flat angles C4'-P-C4' energy: -76.615
flat angles P-C4'-P energy: -54.217
tors. eta vs tors. theta energy: -105.735
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: 4, replica: 7
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -1071.809408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.809408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.990592 (E_RNA)
where:
Base-Base interactions energy: -751.971
where: short stacking energy: -336.993
Base-Backbone interact. energy: -0.794
local terms energy: -320.225542
where:
bonds (distance) C4'-P energy: -66.086
bonds (distance) P-C4' energy: -53.013
flat angles C4'-P-C4' energy: -69.475
flat angles P-C4'-P energy: -42.396
tors. eta vs tors. theta energy: -89.256
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: 301
Temperature: 1.100000
Total energy: -1037.608105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.608105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.894332 (E_RNA)
where:
Base-Base interactions energy: -711.903
where: short stacking energy: -294.104
Base-Backbone interact. energy: 2.659
local terms energy: -328.650964
where:
bonds (distance) C4'-P energy: -59.740
bonds (distance) P-C4' energy: -67.573
flat angles C4'-P-C4' energy: -71.788
flat angles P-C4'-P energy: -38.376
tors. eta vs tors. theta energy: -91.174
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -975.911770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.911770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.444172 (E_RNA)
where:
Base-Base interactions energy: -663.009
where: short stacking energy: -300.055
Base-Backbone interact. energy: -0.853
local terms energy: -312.582134
where:
bonds (distance) C4'-P energy: -66.509
bonds (distance) P-C4' energy: -49.967
flat angles C4'-P-C4' energy: -69.005
flat angles P-C4'-P energy: -46.513
tors. eta vs tors. theta energy: -80.589
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: 7, replica: 8
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -902.780189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.780189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.572746 (E_RNA)
where:
Base-Base interactions energy: -603.648
where: short stacking energy: -262.268
Base-Backbone interact. energy: -4.375
local terms energy: -295.549764
where:
bonds (distance) C4'-P energy: -54.508
bonds (distance) P-C4' energy: -55.453
flat angles C4'-P-C4' energy: -68.214
flat angles P-C4'-P energy: -46.358
tors. eta vs tors. theta energy: -71.017
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -822.145832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.145832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.991056 (E_RNA)
where:
Base-Base interactions energy: -547.328
where: short stacking energy: -242.664
Base-Backbone interact. energy: 0.060
local terms energy: -275.722652
where:
bonds (distance) C4'-P energy: -61.551
bonds (distance) P-C4' energy: -53.090
flat angles C4'-P-C4' energy: -60.011
flat angles P-C4'-P energy: -43.094
tors. eta vs tors. theta energy: -57.977
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: 9, replica: 1
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -774.987773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.987773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.717790 (E_RNA)
where:
Base-Base interactions energy: -505.513
where: short stacking energy: -214.778
Base-Backbone interact. energy: 0.336
local terms energy: -270.540189
where:
bonds (distance) C4'-P energy: -63.797
bonds (distance) P-C4' energy: -61.528
flat angles C4'-P-C4' energy: -58.499
flat angles P-C4'-P energy: -28.595
tors. eta vs tors. theta energy: -58.122
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: 10, replica: 6
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -749.426288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.426288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.142527 (E_RNA)
where:
Base-Base interactions energy: -526.032
where: short stacking energy: -211.542
Base-Backbone interact. energy: 4.568
local terms energy: -228.678177
where:
bonds (distance) C4'-P energy: -46.071
bonds (distance) P-C4' energy: -47.396
flat angles C4'-P-C4' energy: -60.424
flat angles P-C4'-P energy: -35.689
tors. eta vs tors. theta energy: -39.098
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: 1, replica: 4
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -1227.006237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.006237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.805905 (E_RNA)
where:
Base-Base interactions energy: -845.041
where: short stacking energy: -350.438
Base-Backbone interact. energy: 0.158
local terms energy: -382.922747
where:
bonds (distance) C4'-P energy: -72.570
bonds (distance) P-C4' energy: -75.238
flat angles C4'-P-C4' energy: -79.496
flat angles P-C4'-P energy: -54.750
tors. eta vs tors. theta energy: -100.870
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: 9
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -1226.548878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.548878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.233509 (E_RNA)
where:
Base-Base interactions energy: -847.143
where: short stacking energy: -365.527
Base-Backbone interact. energy: -2.599
local terms energy: -377.491125
where:
bonds (distance) C4'-P energy: -71.040
bonds (distance) P-C4' energy: -72.599
flat angles C4'-P-C4' energy: -76.263
flat angles P-C4'-P energy: -51.554
tors. eta vs tors. theta energy: -106.035
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -1156.001997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.001997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.416455 (E_RNA)
where:
Base-Base interactions energy: -790.076
where: short stacking energy: -345.663
Base-Backbone interact. energy: 1.212
local terms energy: -367.552329
where:
bonds (distance) C4'-P energy: -65.458
bonds (distance) P-C4' energy: -71.093
flat angles C4'-P-C4' energy: -79.356
flat angles P-C4'-P energy: -52.277
tors. eta vs tors. theta energy: -99.369
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: 7
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -1094.391220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.391220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.664463 (E_RNA)
where:
Base-Base interactions energy: -756.831
where: short stacking energy: -339.276
Base-Backbone interact. energy: -1.298
local terms energy: -336.535222
where:
bonds (distance) C4'-P energy: -55.200
bonds (distance) P-C4' energy: -69.393
flat angles C4'-P-C4' energy: -71.284
flat angles P-C4'-P energy: -45.930
tors. eta vs tors. theta energy: -94.728
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -1043.455855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.455855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.645005 (E_RNA)
where:
Base-Base interactions energy: -703.396
where: short stacking energy: -315.261
Base-Backbone interact. energy: -2.539
local terms energy: -337.710403
where:
bonds (distance) C4'-P energy: -53.099
bonds (distance) P-C4' energy: -71.921
flat angles C4'-P-C4' energy: -64.645
flat angles P-C4'-P energy: -50.709
tors. eta vs tors. theta energy: -97.337
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -1014.673076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.673076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.568266 (E_RNA)
where:
Base-Base interactions energy: -694.195
where: short stacking energy: -295.656
Base-Backbone interact. energy: -0.049
local terms energy: -321.323838
where:
bonds (distance) C4'-P energy: -62.631
bonds (distance) P-C4' energy: -65.789
flat angles C4'-P-C4' energy: -70.479
flat angles P-C4'-P energy: -47.731
tors. eta vs tors. theta energy: -74.694
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: 7, replica: 8
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -857.511380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.511380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.797625 (E_RNA)
where:
Base-Base interactions energy: -567.451
where: short stacking energy: -253.269
Base-Backbone interact. energy: 0.001
local terms energy: -290.347470
where:
bonds (distance) C4'-P energy: -50.104
bonds (distance) P-C4' energy: -67.282
flat angles C4'-P-C4' energy: -68.484
flat angles P-C4'-P energy: -45.136
tors. eta vs tors. theta energy: -59.342
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -816.085061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.085061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.373126 (E_RNA)
where:
Base-Base interactions energy: -542.895
where: short stacking energy: -247.971
Base-Backbone interact. energy: 0.915
local terms energy: -275.393186
where:
bonds (distance) C4'-P energy: -64.704
bonds (distance) P-C4' energy: -58.848
flat angles C4'-P-C4' energy: -57.462
flat angles P-C4'-P energy: -40.933
tors. eta vs tors. theta energy: -53.446
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: 9, replica: 1
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -761.452689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.452689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.912673 (E_RNA)
where:
Base-Base interactions energy: -523.696
where: short stacking energy: -219.362
Base-Backbone interact. energy: 0.798
local terms energy: -239.014252
where:
bonds (distance) C4'-P energy: -44.705
bonds (distance) P-C4' energy: -54.578
flat angles C4'-P-C4' energy: -61.102
flat angles P-C4'-P energy: -30.498
tors. eta vs tors. theta energy: -48.133
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -716.290439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.290439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.973289 (E_RNA)
where:
Base-Base interactions energy: -480.341
where: short stacking energy: -185.906
Base-Backbone interact. energy: 0.990
local terms energy: -237.622165
where:
bonds (distance) C4'-P energy: -65.688
bonds (distance) P-C4' energy: -60.164
flat angles C4'-P-C4' energy: -46.410
flat angles P-C4'-P energy: -33.727
tors. eta vs tors. theta energy: -31.633
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: 1, replica: 4
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -1231.274032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.274032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.330722 (E_RNA)
where:
Base-Base interactions energy: -861.865
where: short stacking energy: -357.866
Base-Backbone interact. energy: -1.025
local terms energy: -369.441232
where:
bonds (distance) C4'-P energy: -72.650
bonds (distance) P-C4' energy: -71.447
flat angles C4'-P-C4' energy: -80.659
flat angles P-C4'-P energy: -44.826
tors. eta vs tors. theta energy: -99.859
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: 2, replica: 9
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -1228.350988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.350988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.068408 (E_RNA)
where:
Base-Base interactions energy: -867.593
where: short stacking energy: -364.343
Base-Backbone interact. energy: -3.929
local terms energy: -357.545940
where:
bonds (distance) C4'-P energy: -51.148
bonds (distance) P-C4' energy: -69.151
flat angles C4'-P-C4' energy: -73.548
flat angles P-C4'-P energy: -52.096
tors. eta vs tors. theta energy: -111.604
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: 3, replica: 10
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -1126.574569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.574569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.889026 (E_RNA)
where:
Base-Base interactions energy: -774.946
where: short stacking energy: -336.901
Base-Backbone interact. energy: -2.335
local terms energy: -349.608415
where:
bonds (distance) C4'-P energy: -63.546
bonds (distance) P-C4' energy: -64.160
flat angles C4'-P-C4' energy: -73.285
flat angles P-C4'-P energy: -50.153
tors. eta vs tors. theta energy: -98.464
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: 4, replica: 7
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -1082.093537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.093537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.469382 (E_RNA)
where:
Base-Base interactions energy: -735.403
where: short stacking energy: -326.278
Base-Backbone interact. energy: 2.062
local terms energy: -349.127797
where:
bonds (distance) C4'-P energy: -68.699
bonds (distance) P-C4' energy: -71.350
flat angles C4'-P-C4' energy: -70.140
flat angles P-C4'-P energy: -52.628
tors. eta vs tors. theta energy: -86.311
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: 5, replica: 3
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -1055.287586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.287586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.228564 (E_RNA)
where:
Base-Base interactions energy: -705.764
where: short stacking energy: -343.036
Base-Backbone interact. energy: -0.105
local terms energy: -350.360237
where:
bonds (distance) C4'-P energy: -54.757
bonds (distance) P-C4' energy: -76.243
flat angles C4'-P-C4' energy: -67.639
flat angles P-C4'-P energy: -57.890
tors. eta vs tors. theta energy: -93.831
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -987.196301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.196301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.389592 (E_RNA)
where:
Base-Base interactions energy: -663.591
where: short stacking energy: -274.722
Base-Backbone interact. energy: -2.884
local terms energy: -321.914413
where:
bonds (distance) C4'-P energy: -60.968
bonds (distance) P-C4' energy: -64.498
flat angles C4'-P-C4' energy: -72.058
flat angles P-C4'-P energy: -43.371
tors. eta vs tors. theta energy: -81.019
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -862.787024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.787024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.187731 (E_RNA)
where:
Base-Base interactions energy: -559.024
where: short stacking energy: -252.405
Base-Backbone interact. energy: -3.012
local terms energy: -301.150891
where:
bonds (distance) C4'-P energy: -64.249
bonds (distance) P-C4' energy: -51.452
flat angles C4'-P-C4' energy: -69.998
flat angles P-C4'-P energy: -46.186
tors. eta vs tors. theta energy: -69.266
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -781.203219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.203219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.606367 (E_RNA)
where:
Base-Base interactions energy: -506.474
where: short stacking energy: -193.862
Base-Backbone interact. energy: 1.216
local terms energy: -276.347787
where:
bonds (distance) C4'-P energy: -61.226
bonds (distance) P-C4' energy: -53.984
flat angles C4'-P-C4' energy: -72.135
flat angles P-C4'-P energy: -39.649
tors. eta vs tors. theta energy: -49.354
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -768.690549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.690549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.273564 (E_RNA)
where:
Base-Base interactions energy: -524.498
where: short stacking energy: -227.000
Base-Backbone interact. energy: -2.306
local terms energy: -242.469014
where:
bonds (distance) C4'-P energy: -43.579
bonds (distance) P-C4' energy: -53.851
flat angles C4'-P-C4' energy: -55.348
flat angles P-C4'-P energy: -33.575
tors. eta vs tors. theta energy: -56.116
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: 10, replica: 6
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -741.364934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.364934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.671857 (E_RNA)
where:
Base-Base interactions energy: -476.475
where: short stacking energy: -195.866
Base-Backbone interact. energy: -1.690
local terms energy: -264.507333
where:
bonds (distance) C4'-P energy: -47.010
bonds (distance) P-C4' energy: -59.984
flat angles C4'-P-C4' energy: -67.318
flat angles P-C4'-P energy: -40.137
tors. eta vs tors. theta energy: -50.058
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: 1, replica: 4
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -1239.031181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.031181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.527533 (E_RNA)
where:
Base-Base interactions energy: -861.196
where: short stacking energy: -373.800
Base-Backbone interact. energy: -1.688
local terms energy: -376.644023
where:
bonds (distance) C4'-P energy: -65.126
bonds (distance) P-C4' energy: -79.695
flat angles C4'-P-C4' energy: -77.883
flat angles P-C4'-P energy: -46.499
tors. eta vs tors. theta energy: -107.441
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -1196.832072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.832072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.178703 (E_RNA)
where:
Base-Base interactions energy: -831.803
where: short stacking energy: -347.169
Base-Backbone interact. energy: -1.350
local terms energy: -364.025143
where:
bonds (distance) C4'-P energy: -72.173
bonds (distance) P-C4' energy: -70.459
flat angles C4'-P-C4' energy: -71.769
flat angles P-C4'-P energy: -52.206
tors. eta vs tors. theta energy: -97.419
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -1147.076371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.076371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.320416 (E_RNA)
where:
Base-Base interactions energy: -792.206
where: short stacking energy: -350.503
Base-Backbone interact. energy: 0.935
local terms energy: -356.048525
where:
bonds (distance) C4'-P energy: -60.390
bonds (distance) P-C4' energy: -61.930
flat angles C4'-P-C4' energy: -80.570
flat angles P-C4'-P energy: -57.750
tors. eta vs tors. theta energy: -95.409
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -1092.759465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.759465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.247715 (E_RNA)
where:
Base-Base interactions energy: -754.615
where: short stacking energy: -327.351
Base-Backbone interact. energy: 0.009
local terms energy: -338.642407
where:
bonds (distance) C4'-P energy: -64.894
bonds (distance) P-C4' energy: -56.682
flat angles C4'-P-C4' energy: -76.444
flat angles P-C4'-P energy: -48.631
tors. eta vs tors. theta energy: -91.991
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: 304
Temperature: 1.100000
Total energy: -1020.247096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.247096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.515239 (E_RNA)
where:
Base-Base interactions energy: -689.284
where: short stacking energy: -310.610
Base-Backbone interact. energy: -0.386
local terms energy: -330.846200
where:
bonds (distance) C4'-P energy: -59.011
bonds (distance) P-C4' energy: -71.753
flat angles C4'-P-C4' energy: -62.666
flat angles P-C4'-P energy: -52.408
tors. eta vs tors. theta energy: -85.008
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: 6, replica: 5
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -969.879197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.879197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.262024 (E_RNA)
where:
Base-Base interactions energy: -657.373
where: short stacking energy: -284.010
Base-Backbone interact. energy: -0.541
local terms energy: -312.347365
where:
bonds (distance) C4'-P energy: -53.195
bonds (distance) P-C4' energy: -60.095
flat angles C4'-P-C4' energy: -68.619
flat angles P-C4'-P energy: -43.170
tors. eta vs tors. theta energy: -87.269
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -850.993651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.993651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.835930 (E_RNA)
where:
Base-Base interactions energy: -549.813
where: short stacking energy: -265.056
Base-Backbone interact. energy: 4.360
local terms energy: -306.383080
where:
bonds (distance) C4'-P energy: -56.806
bonds (distance) P-C4' energy: -65.924
flat angles C4'-P-C4' energy: -72.381
flat angles P-C4'-P energy: -44.839
tors. eta vs tors. theta energy: -66.433
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: 8, replica: 8
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -810.998809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.998809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.958423 (E_RNA)
where:
Base-Base interactions energy: -524.310
where: short stacking energy: -243.959
Base-Backbone interact. energy: -0.454
local terms energy: -287.194516
where:
bonds (distance) C4'-P energy: -48.757
bonds (distance) P-C4' energy: -64.605
flat angles C4'-P-C4' energy: -71.676
flat angles P-C4'-P energy: -43.727
tors. eta vs tors. theta energy: -58.429
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: 9, replica: 6
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -765.859318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.859318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.210580 (E_RNA)
where:
Base-Base interactions energy: -489.692
where: short stacking energy: -212.465
Base-Backbone interact. energy: -1.309
local terms energy: -276.209422
where:
bonds (distance) C4'-P energy: -49.322
bonds (distance) P-C4' energy: -57.596
flat angles C4'-P-C4' energy: -77.694
flat angles P-C4'-P energy: -40.703
tors. eta vs tors. theta energy: -50.893
Dist. restrs. and SS energy: 1.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -747.084295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.084295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.172274 (E_RNA)
where:
Base-Base interactions energy: -488.461
where: short stacking energy: -206.761
Base-Backbone interact. energy: 1.820
local terms energy: -261.531948
where:
bonds (distance) C4'-P energy: -54.675
bonds (distance) P-C4' energy: -60.670
flat angles C4'-P-C4' energy: -60.766
flat angles P-C4'-P energy: -34.365
tors. eta vs tors. theta energy: -51.056
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: 1, replica: 4
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -1227.785857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.785857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.126734 (E_RNA)
where:
Base-Base interactions energy: -865.001
where: short stacking energy: -370.904
Base-Backbone interact. energy: -1.065
local terms energy: -362.061061
where:
bonds (distance) C4'-P energy: -62.383
bonds (distance) P-C4' energy: -68.582
flat angles C4'-P-C4' energy: -78.155
flat angles P-C4'-P energy: -46.856
tors. eta vs tors. theta energy: -106.086
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: 9
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -1202.175745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.175745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.108318 (E_RNA)
where:
Base-Base interactions energy: -834.024
where: short stacking energy: -345.280
Base-Backbone interact. energy: -1.292
local terms energy: -367.792998
where:
bonds (distance) C4'-P energy: -67.204
bonds (distance) P-C4' energy: -75.684
flat angles C4'-P-C4' energy: -75.333
flat angles P-C4'-P energy: -55.960
tors. eta vs tors. theta energy: -93.612
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: 10
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -1153.756285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.756285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.937308 (E_RNA)
where:
Base-Base interactions energy: -792.767
where: short stacking energy: -345.414
Base-Backbone interact. energy: -0.829
local terms energy: -361.341457
where:
bonds (distance) C4'-P energy: -64.147
bonds (distance) P-C4' energy: -66.923
flat angles C4'-P-C4' energy: -77.074
flat angles P-C4'-P energy: -55.823
tors. eta vs tors. theta energy: -97.375
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: 4, replica: 3
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -1057.229114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.229114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.693352 (E_RNA)
where:
Base-Base interactions energy: -705.025
where: short stacking energy: -327.420
Base-Backbone interact. energy: -0.861
local terms energy: -351.807429
where:
bonds (distance) C4'-P energy: -58.296
bonds (distance) P-C4' energy: -69.860
flat angles C4'-P-C4' energy: -77.796
flat angles P-C4'-P energy: -50.312
tors. eta vs tors. theta energy: -95.544
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -1068.793499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.793499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.465272 (E_RNA)
where:
Base-Base interactions energy: -718.094
where: short stacking energy: -320.626
Base-Backbone interact. energy: -0.821
local terms energy: -350.550443
where:
bonds (distance) C4'-P energy: -68.103
bonds (distance) P-C4' energy: -64.386
flat angles C4'-P-C4' energy: -78.231
flat angles P-C4'-P energy: -45.714
tors. eta vs tors. theta energy: -94.116
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: 6, replica: 5
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -964.173101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.173101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.904166 (E_RNA)
where:
Base-Base interactions energy: -673.120
where: short stacking energy: -286.103
Base-Backbone interact. energy: -0.188
local terms energy: -291.596352
where:
bonds (distance) C4'-P energy: -47.318
bonds (distance) P-C4' energy: -50.543
flat angles C4'-P-C4' energy: -69.804
flat angles P-C4'-P energy: -43.813
tors. eta vs tors. theta energy: -80.118
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: 7, replica: 2
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -854.489916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.489916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.487076 (E_RNA)
where:
Base-Base interactions energy: -587.421
where: short stacking energy: -255.098
Base-Backbone interact. energy: 3.360
local terms energy: -271.426934
where:
bonds (distance) C4'-P energy: -63.313
bonds (distance) P-C4' energy: -52.256
flat angles C4'-P-C4' energy: -57.080
flat angles P-C4'-P energy: -37.409
tors. eta vs tors. theta energy: -61.369
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: 8, replica: 8
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -830.554232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.554232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.906107 (E_RNA)
where:
Base-Base interactions energy: -562.122
where: short stacking energy: -229.204
Base-Backbone interact. energy: 0.403
local terms energy: -269.187165
where:
bonds (distance) C4'-P energy: -62.941
bonds (distance) P-C4' energy: -61.383
flat angles C4'-P-C4' energy: -60.006
flat angles P-C4'-P energy: -30.315
tors. eta vs tors. theta energy: -54.542
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: 9, replica: 6
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -770.349846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.349846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.282517 (E_RNA)
where:
Base-Base interactions energy: -509.142
where: short stacking energy: -210.467
Base-Backbone interact. energy: 0.277
local terms energy: -263.418234
where:
bonds (distance) C4'-P energy: -54.674
bonds (distance) P-C4' energy: -72.622
flat angles C4'-P-C4' energy: -56.701
flat angles P-C4'-P energy: -30.507
tors. eta vs tors. theta energy: -48.915
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: 10, replica: 1
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -747.196323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.196323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.013242 (E_RNA)
where:
Base-Base interactions energy: -498.550
where: short stacking energy: -199.972
Base-Backbone interact. energy: 3.493
local terms energy: -252.955839
where:
bonds (distance) C4'-P energy: -60.701
bonds (distance) P-C4' energy: -64.792
flat angles C4'-P-C4' energy: -63.105
flat angles P-C4'-P energy: -21.721
tors. eta vs tors. theta energy: -42.637
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -1234.974549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.974549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.659412 (E_RNA)
where:
Base-Base interactions energy: -859.860
where: short stacking energy: -365.767
Base-Backbone interact. energy: 0.183
local terms energy: -375.982506
where:
bonds (distance) C4'-P energy: -66.203
bonds (distance) P-C4' energy: -72.111
flat angles C4'-P-C4' energy: -77.510
flat angles P-C4'-P energy: -55.399
tors. eta vs tors. theta energy: -104.759
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -1215.761680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.761680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.069142 (E_RNA)
where:
Base-Base interactions energy: -847.170
where: short stacking energy: -367.319
Base-Backbone interact. energy: -2.657
local terms energy: -366.242765
where:
bonds (distance) C4'-P energy: -68.765
bonds (distance) P-C4' energy: -73.477
flat angles C4'-P-C4' energy: -72.023
flat angles P-C4'-P energy: -47.221
tors. eta vs tors. theta energy: -104.757
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -1149.692977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.692977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.043679 (E_RNA)
where:
Base-Base interactions energy: -794.968
where: short stacking energy: -363.221
Base-Backbone interact. energy: 1.802
local terms energy: -356.877912
where:
bonds (distance) C4'-P energy: -64.985
bonds (distance) P-C4' energy: -67.156
flat angles C4'-P-C4' energy: -77.763
flat angles P-C4'-P energy: -44.707
tors. eta vs tors. theta energy: -102.266
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -1076.249292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.249292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.688088 (E_RNA)
where:
Base-Base interactions energy: -732.744
where: short stacking energy: -340.715
Base-Backbone interact. energy: 0.891
local terms energy: -344.835284
where:
bonds (distance) C4'-P energy: -63.606
bonds (distance) P-C4' energy: -61.686
flat angles C4'-P-C4' energy: -74.434
flat angles P-C4'-P energy: -50.483
tors. eta vs tors. theta energy: -94.626
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -1048.393231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.393231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.910536 (E_RNA)
where:
Base-Base interactions energy: -726.265
where: short stacking energy: -334.723
Base-Backbone interact. energy: -0.835
local terms energy: -321.811097
where:
bonds (distance) C4'-P energy: -54.718
bonds (distance) P-C4' energy: -61.449
flat angles C4'-P-C4' energy: -72.918
flat angles P-C4'-P energy: -35.643
tors. eta vs tors. theta energy: -97.083
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: 6, replica: 5
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -960.963416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.963416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.684037 (E_RNA)
where:
Base-Base interactions energy: -656.788
where: short stacking energy: -268.070
Base-Backbone interact. energy: 2.124
local terms energy: -307.019970
where:
bonds (distance) C4'-P energy: -62.454
bonds (distance) P-C4' energy: -54.906
flat angles C4'-P-C4' energy: -66.475
flat angles P-C4'-P energy: -50.154
tors. eta vs tors. theta energy: -73.032
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: 7, replica: 2
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -877.454528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.454528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.366563 (E_RNA)
where:
Base-Base interactions energy: -603.708
where: short stacking energy: -239.341
Base-Backbone interact. energy: 0.897
local terms energy: -275.554797
where:
bonds (distance) C4'-P energy: -62.159
bonds (distance) P-C4' energy: -58.513
flat angles C4'-P-C4' energy: -61.979
flat angles P-C4'-P energy: -34.389
tors. eta vs tors. theta energy: -58.515
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: 8, replica: 8
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -813.954928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.954928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.055075 (E_RNA)
where:
Base-Base interactions energy: -531.786
where: short stacking energy: -221.355
Base-Backbone interact. energy: -1.614
local terms energy: -280.655169
where:
bonds (distance) C4'-P energy: -69.969
bonds (distance) P-C4' energy: -56.599
flat angles C4'-P-C4' energy: -66.451
flat angles P-C4'-P energy: -41.403
tors. eta vs tors. theta energy: -46.234
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -763.756410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.756410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.879215 (E_RNA)
where:
Base-Base interactions energy: -511.623
where: short stacking energy: -221.987
Base-Backbone interact. energy: 1.988
local terms energy: -255.244401
where:
bonds (distance) C4'-P energy: -52.652
bonds (distance) P-C4' energy: -68.947
flat angles C4'-P-C4' energy: -58.001
flat angles P-C4'-P energy: -28.571
tors. eta vs tors. theta energy: -47.073
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: 10, replica: 6
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -757.831655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.831655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.378332 (E_RNA)
where:
Base-Base interactions energy: -522.399
where: short stacking energy: -199.735
Base-Backbone interact. energy: 1.961
local terms energy: -238.939908
where:
bonds (distance) C4'-P energy: -50.947
bonds (distance) P-C4' energy: -42.555
flat angles C4'-P-C4' energy: -58.013
flat angles P-C4'-P energy: -39.862
tors. eta vs tors. theta energy: -47.562
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -1215.508466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.508466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.959241 (E_RNA)
where:
Base-Base interactions energy: -833.531
where: short stacking energy: -348.528
Base-Backbone interact. energy: -1.191
local terms energy: -381.237690
where:
bonds (distance) C4'-P energy: -68.305
bonds (distance) P-C4' energy: -76.208
flat angles C4'-P-C4' energy: -78.632
flat angles P-C4'-P energy: -50.653
tors. eta vs tors. theta energy: -107.440
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -1231.365970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.365970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.799517 (E_RNA)
where:
Base-Base interactions energy: -863.395
where: short stacking energy: -367.435
Base-Backbone interact. energy: -2.484
local terms energy: -365.920540
where:
bonds (distance) C4'-P energy: -59.747
bonds (distance) P-C4' energy: -60.217
flat angles C4'-P-C4' energy: -81.699
flat angles P-C4'-P energy: -54.423
tors. eta vs tors. theta energy: -109.833
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: 10
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -1160.475628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.475628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.683590 (E_RNA)
where:
Base-Base interactions energy: -780.848
where: short stacking energy: -342.635
Base-Backbone interact. energy: -0.516
local terms energy: -380.319296
where:
bonds (distance) C4'-P energy: -70.993
bonds (distance) P-C4' energy: -72.695
flat angles C4'-P-C4' energy: -72.467
flat angles P-C4'-P energy: -58.092
tors. eta vs tors. theta energy: -106.073
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -1102.708272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.708272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.531400 (E_RNA)
where:
Base-Base interactions energy: -749.743
where: short stacking energy: -331.407
Base-Backbone interact. energy: -0.712
local terms energy: -353.076085
where:
bonds (distance) C4'-P energy: -54.115
bonds (distance) P-C4' energy: -76.991
flat angles C4'-P-C4' energy: -74.774
flat angles P-C4'-P energy: -48.781
tors. eta vs tors. theta energy: -98.415
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: 5, replica: 7
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -1047.875324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.875324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.333287 (E_RNA)
where:
Base-Base interactions energy: -717.667
where: short stacking energy: -323.195
Base-Backbone interact. energy: -0.318
local terms energy: -330.348424
where:
bonds (distance) C4'-P energy: -54.371
bonds (distance) P-C4' energy: -63.455
flat angles C4'-P-C4' energy: -76.273
flat angles P-C4'-P energy: -46.602
tors. eta vs tors. theta energy: -89.648
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: 6, replica: 5
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -949.288215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.288215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.532505 (E_RNA)
where:
Base-Base interactions energy: -632.128
where: short stacking energy: -267.088
Base-Backbone interact. energy: -0.193
local terms energy: -318.211613
where:
bonds (distance) C4'-P energy: -59.767
bonds (distance) P-C4' energy: -59.992
flat angles C4'-P-C4' energy: -69.549
flat angles P-C4'-P energy: -54.418
tors. eta vs tors. theta energy: -74.486
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -864.018142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.018142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.971086 (E_RNA)
where:
Base-Base interactions energy: -592.785
where: short stacking energy: -247.488
Base-Backbone interact. energy: -1.632
local terms energy: -270.554270
where:
bonds (distance) C4'-P energy: -61.617
bonds (distance) P-C4' energy: -50.134
flat angles C4'-P-C4' energy: -63.040
flat angles P-C4'-P energy: -31.593
tors. eta vs tors. theta energy: -64.171
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: 8, replica: 8
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -819.013477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.013477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.811369 (E_RNA)
where:
Base-Base interactions energy: -546.619
where: short stacking energy: -227.850
Base-Backbone interact. energy: -1.177
local terms energy: -272.014742
where:
bonds (distance) C4'-P energy: -58.778
bonds (distance) P-C4' energy: -62.866
flat angles C4'-P-C4' energy: -55.529
flat angles P-C4'-P energy: -44.148
tors. eta vs tors. theta energy: -50.694
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: 9, replica: 1
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -720.011528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.011528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.597387 (E_RNA)
where:
Base-Base interactions energy: -452.425
where: short stacking energy: -191.692
Base-Backbone interact. energy: -0.035
local terms energy: -272.138325
where:
bonds (distance) C4'-P energy: -61.834
bonds (distance) P-C4' energy: -62.620
flat angles C4'-P-C4' energy: -68.400
flat angles P-C4'-P energy: -38.047
tors. eta vs tors. theta energy: -41.238
Dist. restrs. and SS energy: 4.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -763.760965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.760965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.236000 (E_RNA)
where:
Base-Base interactions energy: -502.156
where: short stacking energy: -233.268
Base-Backbone interact. energy: -0.302
local terms energy: -262.777625
where:
bonds (distance) C4'-P energy: -53.062
bonds (distance) P-C4' energy: -61.467
flat angles C4'-P-C4' energy: -61.382
flat angles P-C4'-P energy: -27.615
tors. eta vs tors. theta energy: -59.252
Dist. restrs. and SS energy: 1.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -1237.714176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.714176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.941216 (E_RNA)
where:
Base-Base interactions energy: -864.028
where: short stacking energy: -383.104
Base-Backbone interact. energy: 0.752
local terms energy: -374.665242
where:
bonds (distance) C4'-P energy: -58.501
bonds (distance) P-C4' energy: -73.360
flat angles C4'-P-C4' energy: -79.559
flat angles P-C4'-P energy: -55.170
tors. eta vs tors. theta energy: -108.074
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -1197.331501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.331501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.584560 (E_RNA)
where:
Base-Base interactions energy: -829.390
where: short stacking energy: -353.359
Base-Backbone interact. energy: -1.579
local terms energy: -366.616430
where:
bonds (distance) C4'-P energy: -62.905
bonds (distance) P-C4' energy: -67.640
flat angles C4'-P-C4' energy: -80.433
flat angles P-C4'-P energy: -50.277
tors. eta vs tors. theta energy: -105.361
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -1124.993594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.993594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.488232 (E_RNA)
where:
Base-Base interactions energy: -756.368
where: short stacking energy: -339.415
Base-Backbone interact. energy: -0.743
local terms energy: -368.377156
where:
bonds (distance) C4'-P energy: -62.938
bonds (distance) P-C4' energy: -68.161
flat angles C4'-P-C4' energy: -80.600
flat angles P-C4'-P energy: -56.383
tors. eta vs tors. theta energy: -100.295
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -1126.141741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.141741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.627240 (E_RNA)
where:
Base-Base interactions energy: -766.084
where: short stacking energy: -323.536
Base-Backbone interact. energy: -2.419
local terms energy: -358.124359
where:
bonds (distance) C4'-P energy: -63.345
bonds (distance) P-C4' energy: -66.627
flat angles C4'-P-C4' energy: -72.995
flat angles P-C4'-P energy: -57.317
tors. eta vs tors. theta energy: -97.841
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -1031.238738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.238738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.848179 (E_RNA)
where:
Base-Base interactions energy: -706.552
where: short stacking energy: -314.893
Base-Backbone interact. energy: 0.537
local terms energy: -325.832785
where:
bonds (distance) C4'-P energy: -57.479
bonds (distance) P-C4' energy: -60.946
flat angles C4'-P-C4' energy: -71.756
flat angles P-C4'-P energy: -49.134
tors. eta vs tors. theta energy: -86.518
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -959.524477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.524477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.533020 (E_RNA)
where:
Base-Base interactions energy: -664.732
where: short stacking energy: -291.670
Base-Backbone interact. energy: 0.787
local terms energy: -296.587857
where:
bonds (distance) C4'-P energy: -62.197
bonds (distance) P-C4' energy: -53.727
flat angles C4'-P-C4' energy: -66.942
flat angles P-C4'-P energy: -35.236
tors. eta vs tors. theta energy: -78.486
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: 8
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -865.847848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.847848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.467013 (E_RNA)
where:
Base-Base interactions energy: -591.761
where: short stacking energy: -244.057
Base-Backbone interact. energy: -0.034
local terms energy: -274.671669
where:
bonds (distance) C4'-P energy: -53.679
bonds (distance) P-C4' energy: -52.984
flat angles C4'-P-C4' energy: -64.965
flat angles P-C4'-P energy: -42.633
tors. eta vs tors. theta energy: -60.411
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: 8, replica: 2
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -865.669543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.669543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.403829 (E_RNA)
where:
Base-Base interactions energy: -580.171
where: short stacking energy: -227.768
Base-Backbone interact. energy: -1.685
local terms energy: -287.547870
where:
bonds (distance) C4'-P energy: -48.384
bonds (distance) P-C4' energy: -64.249
flat angles C4'-P-C4' energy: -67.404
flat angles P-C4'-P energy: -46.154
tors. eta vs tors. theta energy: -61.358
Dist. restrs. and SS energy: 3.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -793.507990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.507990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.767651 (E_RNA)
where:
Base-Base interactions energy: -508.078
where: short stacking energy: -222.089
Base-Backbone interact. energy: -3.471
local terms energy: -283.218080
where:
bonds (distance) C4'-P energy: -61.146
bonds (distance) P-C4' energy: -58.224
flat angles C4'-P-C4' energy: -68.992
flat angles P-C4'-P energy: -39.482
tors. eta vs tors. theta energy: -55.374
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: 10, replica: 1
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -727.450875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.450875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.845293 (E_RNA)
where:
Base-Base interactions energy: -489.104
where: short stacking energy: -217.748
Base-Backbone interact. energy: 5.068
local terms energy: -244.808444
where:
bonds (distance) C4'-P energy: -57.806
bonds (distance) P-C4' energy: -46.685
flat angles C4'-P-C4' energy: -67.817
flat angles P-C4'-P energy: -30.758
tors. eta vs tors. theta energy: -41.743
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -1233.028011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.028011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.129639 (E_RNA)
where:
Base-Base interactions energy: -855.573
where: short stacking energy: -357.701
Base-Backbone interact. energy: -3.396
local terms energy: -374.160425
where:
bonds (distance) C4'-P energy: -63.204
bonds (distance) P-C4' energy: -67.411
flat angles C4'-P-C4' energy: -80.810
flat angles P-C4'-P energy: -60.025
tors. eta vs tors. theta energy: -102.710
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -1183.058922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.058922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.382021 (E_RNA)
where:
Base-Base interactions energy: -825.225
where: short stacking energy: -341.418
Base-Backbone interact. energy: -2.158
local terms energy: -355.998544
where:
bonds (distance) C4'-P energy: -68.158
bonds (distance) P-C4' energy: -68.047
flat angles C4'-P-C4' energy: -78.230
flat angles P-C4'-P energy: -46.164
tors. eta vs tors. theta energy: -95.400
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -1122.850149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.850149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.948270 (E_RNA)
where:
Base-Base interactions energy: -755.647
where: short stacking energy: -361.951
Base-Backbone interact. energy: 0.106
local terms energy: -368.407492
where:
bonds (distance) C4'-P energy: -64.813
bonds (distance) P-C4' energy: -61.245
flat angles C4'-P-C4' energy: -74.351
flat angles P-C4'-P energy: -53.700
tors. eta vs tors. theta energy: -114.299
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -1128.347188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.347188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.942054 (E_RNA)
where:
Base-Base interactions energy: -785.585
where: short stacking energy: -342.512
Base-Backbone interact. energy: -1.727
local terms energy: -341.630235
where:
bonds (distance) C4'-P energy: -62.753
bonds (distance) P-C4' energy: -58.577
flat angles C4'-P-C4' energy: -77.773
flat angles P-C4'-P energy: -47.383
tors. eta vs tors. theta energy: -95.145
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: 7
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -1055.584795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.584795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.705460 (E_RNA)
where:
Base-Base interactions energy: -749.102
where: short stacking energy: -326.727
Base-Backbone interact. energy: -1.786
local terms energy: -304.817659
where:
bonds (distance) C4'-P energy: -43.235
bonds (distance) P-C4' energy: -65.742
flat angles C4'-P-C4' energy: -69.694
flat angles P-C4'-P energy: -38.038
tors. eta vs tors. theta energy: -88.109
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -942.451595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.451595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.129727 (E_RNA)
where:
Base-Base interactions energy: -650.363
where: short stacking energy: -284.178
Base-Backbone interact. energy: -0.722
local terms energy: -292.045317
where:
bonds (distance) C4'-P energy: -66.360
bonds (distance) P-C4' energy: -35.269
flat angles C4'-P-C4' energy: -58.059
flat angles P-C4'-P energy: -51.891
tors. eta vs tors. theta energy: -80.467
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: 8
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -866.445340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.445340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.418690 (E_RNA)
where:
Base-Base interactions energy: -585.847
where: short stacking energy: -244.824
Base-Backbone interact. energy: -0.672
local terms energy: -280.899631
where:
bonds (distance) C4'-P energy: -57.292
bonds (distance) P-C4' energy: -59.994
flat angles C4'-P-C4' energy: -62.224
flat angles P-C4'-P energy: -47.222
tors. eta vs tors. theta energy: -54.168
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -816.074182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.074182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.369237 (E_RNA)
where:
Base-Base interactions energy: -539.233
where: short stacking energy: -239.687
Base-Backbone interact. energy: -0.749
local terms energy: -277.386859
where:
bonds (distance) C4'-P energy: -54.661
bonds (distance) P-C4' energy: -70.413
flat angles C4'-P-C4' energy: -58.136
flat angles P-C4'-P energy: -34.098
tors. eta vs tors. theta energy: -60.079
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: 9, replica: 6
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -753.132516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.132516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.987175 (E_RNA)
where:
Base-Base interactions energy: -498.809
where: short stacking energy: -215.306
Base-Backbone interact. energy: 0.795
local terms energy: -255.973359
where:
bonds (distance) C4'-P energy: -52.115
bonds (distance) P-C4' energy: -68.108
flat angles C4'-P-C4' energy: -53.103
flat angles P-C4'-P energy: -34.315
tors. eta vs tors. theta energy: -48.332
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: 10, replica: 1
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -731.097581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.097581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.087193 (E_RNA)
where:
Base-Base interactions energy: -501.287
where: short stacking energy: -198.466
Base-Backbone interact. energy: -1.371
local terms energy: -229.428620
where:
bonds (distance) C4'-P energy: -55.372
bonds (distance) P-C4' energy: -57.061
flat angles C4'-P-C4' energy: -51.708
flat angles P-C4'-P energy: -36.596
tors. eta vs tors. theta energy: -28.692
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: 1, replica: 9
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -1239.083965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.083965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.552240 (E_RNA)
where:
Base-Base interactions energy: -858.272
where: short stacking energy: -367.623
Base-Backbone interact. energy: -2.374
local terms energy: -378.905576
where:
bonds (distance) C4'-P energy: -62.127
bonds (distance) P-C4' energy: -63.629
flat angles C4'-P-C4' energy: -82.024
flat angles P-C4'-P energy: -64.621
tors. eta vs tors. theta energy: -106.505
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: 2, replica: 4
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -1186.128165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.128165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.589185 (E_RNA)
where:
Base-Base interactions energy: -822.802
where: short stacking energy: -345.340
Base-Backbone interact. energy: -0.488
local terms energy: -363.299844
where:
bonds (distance) C4'-P energy: -64.930
bonds (distance) P-C4' energy: -70.425
flat angles C4'-P-C4' energy: -82.760
flat angles P-C4'-P energy: -47.666
tors. eta vs tors. theta energy: -97.520
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -1152.549520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.549520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.063921 (E_RNA)
where:
Base-Base interactions energy: -798.018
where: short stacking energy: -338.649
Base-Backbone interact. energy: -0.219
local terms energy: -354.827670
where:
bonds (distance) C4'-P energy: -64.837
bonds (distance) P-C4' energy: -68.079
flat angles C4'-P-C4' energy: -77.670
flat angles P-C4'-P energy: -48.323
tors. eta vs tors. theta energy: -95.918
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: 4, replica: 3
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -1117.787667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.787667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.212896 (E_RNA)
where:
Base-Base interactions energy: -757.922
where: short stacking energy: -360.954
Base-Backbone interact. energy: -1.679
local terms energy: -359.611811
where:
bonds (distance) C4'-P energy: -60.311
bonds (distance) P-C4' energy: -68.524
flat angles C4'-P-C4' energy: -77.528
flat angles P-C4'-P energy: -44.618
tors. eta vs tors. theta energy: -108.631
Dist. restrs. and SS energy: 1.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -1042.117888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.117888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.829921 (E_RNA)
where:
Base-Base interactions energy: -686.960
where: short stacking energy: -315.023
Base-Backbone interact. energy: 0.256
local terms energy: -356.126016
where:
bonds (distance) C4'-P energy: -75.240
bonds (distance) P-C4' energy: -64.532
flat angles C4'-P-C4' energy: -75.366
flat angles P-C4'-P energy: -42.538
tors. eta vs tors. theta energy: -98.449
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: 6, replica: 5
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -942.572498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.572498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.053853 (E_RNA)
where:
Base-Base interactions energy: -639.630
where: short stacking energy: -258.014
Base-Backbone interact. energy: 0.244
local terms energy: -303.668411
where:
bonds (distance) C4'-P energy: -61.040
bonds (distance) P-C4' energy: -74.816
flat angles C4'-P-C4' energy: -60.327
flat angles P-C4'-P energy: -41.998
tors. eta vs tors. theta energy: -65.488
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: 7, replica: 8
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -912.773474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.773474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.433017 (E_RNA)
where:
Base-Base interactions energy: -606.501
where: short stacking energy: -278.269
Base-Backbone interact. energy: -0.516
local terms energy: -306.416172
where:
bonds (distance) C4'-P energy: -58.395
bonds (distance) P-C4' energy: -58.045
flat angles C4'-P-C4' energy: -69.752
flat angles P-C4'-P energy: -49.238
tors. eta vs tors. theta energy: -70.986
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: 8, replica: 2
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -802.635775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.635775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.738877 (E_RNA)
where:
Base-Base interactions energy: -538.745
where: short stacking energy: -218.354
Base-Backbone interact. energy: -1.101
local terms energy: -263.893233
where:
bonds (distance) C4'-P energy: -56.848
bonds (distance) P-C4' energy: -56.625
flat angles C4'-P-C4' energy: -59.420
flat angles P-C4'-P energy: -40.973
tors. eta vs tors. theta energy: -50.027
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: 9, replica: 6
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -784.287457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.287457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.197558 (E_RNA)
where:
Base-Base interactions energy: -525.732
where: short stacking energy: -226.796
Base-Backbone interact. energy: 0.278
local terms energy: -259.743656
where:
bonds (distance) C4'-P energy: -55.269
bonds (distance) P-C4' energy: -56.508
flat angles C4'-P-C4' energy: -56.752
flat angles P-C4'-P energy: -37.534
tors. eta vs tors. theta energy: -53.681
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: 10, replica: 1
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -737.845562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.845562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.202226 (E_RNA)
where:
Base-Base interactions energy: -504.018
where: short stacking energy: -213.439
Base-Backbone interact. energy: -0.905
local terms energy: -233.279235
where:
bonds (distance) C4'-P energy: -52.859
bonds (distance) P-C4' energy: -45.016
flat angles C4'-P-C4' energy: -54.445
flat angles P-C4'-P energy: -33.066
tors. eta vs tors. theta energy: -47.893
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -1233.981317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.981317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.334189 (E_RNA)
where:
Base-Base interactions energy: -843.522
where: short stacking energy: -365.227
Base-Backbone interact. energy: -2.103
local terms energy: -388.709635
where:
bonds (distance) C4'-P energy: -68.528
bonds (distance) P-C4' energy: -73.663
flat angles C4'-P-C4' energy: -80.161
flat angles P-C4'-P energy: -51.990
tors. eta vs tors. theta energy: -114.367
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -1186.474505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.474505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.565783 (E_RNA)
where:
Base-Base interactions energy: -822.668
where: short stacking energy: -342.248
Base-Backbone interact. energy: 0.560
local terms energy: -364.458358
where:
bonds (distance) C4'-P energy: -62.269
bonds (distance) P-C4' energy: -69.920
flat angles C4'-P-C4' energy: -86.372
flat angles P-C4'-P energy: -47.362
tors. eta vs tors. theta energy: -98.535
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -1186.817495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.817495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.812649 (E_RNA)
where:
Base-Base interactions energy: -817.106
where: short stacking energy: -351.457
Base-Backbone interact. energy: 0.196
local terms energy: -370.903430
where:
bonds (distance) C4'-P energy: -68.116
bonds (distance) P-C4' energy: -66.040
flat angles C4'-P-C4' energy: -78.803
flat angles P-C4'-P energy: -52.447
tors. eta vs tors. theta energy: -105.497
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: 4, replica: 3
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -1089.040798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.040798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.983761 (E_RNA)
where:
Base-Base interactions energy: -752.942
where: short stacking energy: -334.454
Base-Backbone interact. energy: -0.784
local terms energy: -336.257938
where:
bonds (distance) C4'-P energy: -52.482
bonds (distance) P-C4' energy: -59.403
flat angles C4'-P-C4' energy: -77.956
flat angles P-C4'-P energy: -44.981
tors. eta vs tors. theta energy: -101.435
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -1058.176799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.176799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.863556 (E_RNA)
where:
Base-Base interactions energy: -717.011
where: short stacking energy: -316.399
Base-Backbone interact. energy: -0.226
local terms energy: -341.627279
where:
bonds (distance) C4'-P energy: -73.938
bonds (distance) P-C4' energy: -61.692
flat angles C4'-P-C4' energy: -72.702
flat angles P-C4'-P energy: -47.647
tors. eta vs tors. theta energy: -85.649
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: 6, replica: 5
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -924.892403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.892403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.987321 (E_RNA)
where:
Base-Base interactions energy: -642.802
where: short stacking energy: -283.838
Base-Backbone interact. energy: 0.686
local terms energy: -283.870937
where:
bonds (distance) C4'-P energy: -60.320
bonds (distance) P-C4' energy: -46.005
flat angles C4'-P-C4' energy: -68.014
flat angles P-C4'-P energy: -40.049
tors. eta vs tors. theta energy: -69.483
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -876.999991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.999991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.335780 (E_RNA)
where:
Base-Base interactions energy: -604.905
where: short stacking energy: -267.207
Base-Backbone interact. energy: 7.071
local terms energy: -279.501916
where:
bonds (distance) C4'-P energy: -53.799
bonds (distance) P-C4' energy: -62.116
flat angles C4'-P-C4' energy: -54.293
flat angles P-C4'-P energy: -41.593
tors. eta vs tors. theta energy: -67.700
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -763.610909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.610909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.236137 (E_RNA)
where:
Base-Base interactions energy: -532.381
where: short stacking energy: -228.585
Base-Backbone interact. energy: -0.963
local terms energy: -231.891943
where:
bonds (distance) C4'-P energy: -56.833
bonds (distance) P-C4' energy: -52.633
flat angles C4'-P-C4' energy: -57.505
flat angles P-C4'-P energy: -26.759
tors. eta vs tors. theta energy: -38.162
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -729.967049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.967049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.766931 (E_RNA)
where:
Base-Base interactions energy: -507.112
where: short stacking energy: -229.149
Base-Backbone interact. energy: -2.882
local terms energy: -220.773055
where:
bonds (distance) C4'-P energy: -59.245
bonds (distance) P-C4' energy: -48.893
flat angles C4'-P-C4' energy: -38.282
flat angles P-C4'-P energy: -26.433
tors. eta vs tors. theta energy: -47.919
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: 10, replica: 1
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -749.067274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.067274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.645920 (E_RNA)
where:
Base-Base interactions energy: -487.492
where: short stacking energy: -202.786
Base-Backbone interact. energy: 0.370
local terms energy: -265.523371
where:
bonds (distance) C4'-P energy: -56.032
bonds (distance) P-C4' energy: -63.812
flat angles C4'-P-C4' energy: -66.215
flat angles P-C4'-P energy: -39.163
tors. eta vs tors. theta energy: -40.301
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: 1, replica: 9
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -1251.871987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.871987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.716178 (E_RNA)
where:
Base-Base interactions energy: -863.570
where: short stacking energy: -376.205
Base-Backbone interact. energy: -2.308
local terms energy: -386.837975
where:
bonds (distance) C4'-P energy: -65.014
bonds (distance) P-C4' energy: -71.667
flat angles C4'-P-C4' energy: -83.092
flat angles P-C4'-P energy: -55.010
tors. eta vs tors. theta energy: -112.056
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: 2, replica: 10
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -1193.193981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.193981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.894293 (E_RNA)
where:
Base-Base interactions energy: -816.760
where: short stacking energy: -364.903
Base-Backbone interact. energy: -1.513
local terms energy: -375.621773
where:
bonds (distance) C4'-P energy: -67.409
bonds (distance) P-C4' energy: -72.668
flat angles C4'-P-C4' energy: -79.820
flat angles P-C4'-P energy: -46.498
tors. eta vs tors. theta energy: -109.227
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: 3, replica: 4
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -1168.860528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.860528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.309053 (E_RNA)
where:
Base-Base interactions energy: -817.234
where: short stacking energy: -344.660
Base-Backbone interact. energy: 0.736
local terms energy: -352.811039
where:
bonds (distance) C4'-P energy: -70.259
bonds (distance) P-C4' energy: -51.292
flat angles C4'-P-C4' energy: -77.950
flat angles P-C4'-P energy: -53.323
tors. eta vs tors. theta energy: -99.987
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: 3
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -1094.987298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.987298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.854908 (E_RNA)
where:
Base-Base interactions energy: -731.727
where: short stacking energy: -333.594
Base-Backbone interact. energy: -1.065
local terms energy: -363.062495
where:
bonds (distance) C4'-P energy: -65.056
bonds (distance) P-C4' energy: -67.394
flat angles C4'-P-C4' energy: -76.393
flat angles P-C4'-P energy: -52.149
tors. eta vs tors. theta energy: -102.070
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: 5, replica: 7
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -1063.058265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.058265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.624062 (E_RNA)
where:
Base-Base interactions energy: -731.721
where: short stacking energy: -320.674
Base-Backbone interact. energy: -0.112
local terms energy: -331.790683
where:
bonds (distance) C4'-P energy: -69.316
bonds (distance) P-C4' energy: -62.369
flat angles C4'-P-C4' energy: -64.931
flat angles P-C4'-P energy: -42.182
tors. eta vs tors. theta energy: -92.992
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -929.012218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.012218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.249545 (E_RNA)
where:
Base-Base interactions energy: -636.198
where: short stacking energy: -265.188
Base-Backbone interact. energy: 0.599
local terms energy: -293.649881
where:
bonds (distance) C4'-P energy: -66.256
bonds (distance) P-C4' energy: -59.039
flat angles C4'-P-C4' energy: -62.834
flat angles P-C4'-P energy: -43.515
tors. eta vs tors. theta energy: -62.007
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -886.455434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.455434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.918811 (E_RNA)
where:
Base-Base interactions energy: -607.736
where: short stacking energy: -241.982
Base-Backbone interact. energy: 0.670
local terms energy: -279.852808
where:
bonds (distance) C4'-P energy: -57.019
bonds (distance) P-C4' energy: -61.037
flat angles C4'-P-C4' energy: -65.916
flat angles P-C4'-P energy: -41.101
tors. eta vs tors. theta energy: -54.780
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -836.061694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.061694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.342968 (E_RNA)
where:
Base-Base interactions energy: -557.127
where: short stacking energy: -232.561
Base-Backbone interact. energy: 0.531
local terms energy: -279.747324
where:
bonds (distance) C4'-P energy: -63.057
bonds (distance) P-C4' energy: -63.106
flat angles C4'-P-C4' energy: -51.188
flat angles P-C4'-P energy: -42.074
tors. eta vs tors. theta energy: -60.323
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -756.885440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.885440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.038955 (E_RNA)
where:
Base-Base interactions energy: -516.837
where: short stacking energy: -222.992
Base-Backbone interact. energy: -2.736
local terms energy: -238.466827
where:
bonds (distance) C4'-P energy: -52.471
bonds (distance) P-C4' energy: -54.999
flat angles C4'-P-C4' energy: -56.001
flat angles P-C4'-P energy: -37.188
tors. eta vs tors. theta energy: -37.808
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: 10, replica: 1
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -723.126210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.126210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.968912 (E_RNA)
where:
Base-Base interactions energy: -495.732
where: short stacking energy: -208.859
Base-Backbone interact. energy: 0.802
local terms energy: -229.039609
where:
bonds (distance) C4'-P energy: -54.300
bonds (distance) P-C4' energy: -49.082
flat angles C4'-P-C4' energy: -46.187
flat angles P-C4'-P energy: -28.858
tors. eta vs tors. theta energy: -50.613
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: 1, replica: 9
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -1224.515073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.515073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.046915 (E_RNA)
where:
Base-Base interactions energy: -839.704
where: short stacking energy: -358.915
Base-Backbone interact. energy: -1.767
local terms energy: -383.576727
where:
bonds (distance) C4'-P energy: -67.653
bonds (distance) P-C4' energy: -75.713
flat angles C4'-P-C4' energy: -84.238
flat angles P-C4'-P energy: -50.518
tors. eta vs tors. theta energy: -105.455
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: 2, replica: 10
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -1170.757965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.757965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.959074 (E_RNA)
where:
Base-Base interactions energy: -801.783
where: short stacking energy: -349.259
Base-Backbone interact. energy: 0.033
local terms energy: -369.208985
where:
bonds (distance) C4'-P energy: -71.068
bonds (distance) P-C4' energy: -70.997
flat angles C4'-P-C4' energy: -79.710
flat angles P-C4'-P energy: -52.310
tors. eta vs tors. theta energy: -95.125
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -1178.761469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.761469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.318569 (E_RNA)
where:
Base-Base interactions energy: -822.113
where: short stacking energy: -363.127
Base-Backbone interact. energy: 2.033
local terms energy: -359.238230
where:
bonds (distance) C4'-P energy: -66.632
bonds (distance) P-C4' energy: -66.601
flat angles C4'-P-C4' energy: -77.319
flat angles P-C4'-P energy: -45.682
tors. eta vs tors. theta energy: -103.005
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: 4, replica: 7
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -1098.675602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.675602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.316372 (E_RNA)
where:
Base-Base interactions energy: -739.525
where: short stacking energy: -345.269
Base-Backbone interact. energy: -1.361
local terms energy: -358.431044
where:
bonds (distance) C4'-P energy: -67.693
bonds (distance) P-C4' energy: -69.896
flat angles C4'-P-C4' energy: -76.982
flat angles P-C4'-P energy: -46.096
tors. eta vs tors. theta energy: -97.765
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: 313
Temperature: 1.100000
Total energy: -1089.210691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.210691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.551711 (E_RNA)
where:
Base-Base interactions energy: -718.842
where: short stacking energy: -342.707
Base-Backbone interact. energy: -0.552
local terms energy: -370.157985
where:
bonds (distance) C4'-P energy: -65.935
bonds (distance) P-C4' energy: -77.607
flat angles C4'-P-C4' energy: -71.612
flat angles P-C4'-P energy: -47.873
tors. eta vs tors. theta energy: -107.131
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -929.224747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.224747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.600039 (E_RNA)
where:
Base-Base interactions energy: -641.770
where: short stacking energy: -251.202
Base-Backbone interact. energy: -1.429
local terms energy: -286.400377
where:
bonds (distance) C4'-P energy: -54.211
bonds (distance) P-C4' energy: -65.140
flat angles C4'-P-C4' energy: -63.571
flat angles P-C4'-P energy: -41.043
tors. eta vs tors. theta energy: -62.435
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -858.420174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.420174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.000857 (E_RNA)
where:
Base-Base interactions energy: -573.326
where: short stacking energy: -243.117
Base-Backbone interact. energy: -1.695
local terms energy: -283.979785
where:
bonds (distance) C4'-P energy: -58.210
bonds (distance) P-C4' energy: -70.424
flat angles C4'-P-C4' energy: -60.766
flat angles P-C4'-P energy: -41.552
tors. eta vs tors. theta energy: -53.027
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: 8, replica: 6
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -788.081746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.081746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.373498 (E_RNA)
where:
Base-Base interactions energy: -516.531
where: short stacking energy: -227.793
Base-Backbone interact. energy: 1.227
local terms energy: -274.069913
where:
bonds (distance) C4'-P energy: -49.580
bonds (distance) P-C4' energy: -66.342
flat angles C4'-P-C4' energy: -55.361
flat angles P-C4'-P energy: -45.591
tors. eta vs tors. theta energy: -57.196
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -764.909594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.909594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.687890 (E_RNA)
where:
Base-Base interactions energy: -512.360
where: short stacking energy: -214.463
Base-Backbone interact. energy: -0.476
local terms energy: -252.851030
where:
bonds (distance) C4'-P energy: -73.768
bonds (distance) P-C4' energy: -41.194
flat angles C4'-P-C4' energy: -44.269
flat angles P-C4'-P energy: -38.599
tors. eta vs tors. theta energy: -55.021
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: 10, replica: 1
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -732.515221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.515221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.011286 (E_RNA)
where:
Base-Base interactions energy: -478.423
where: short stacking energy: -217.199
Base-Backbone interact. energy: -1.634
local terms energy: -253.955081
where:
bonds (distance) C4'-P energy: -50.327
bonds (distance) P-C4' energy: -57.289
flat angles C4'-P-C4' energy: -56.791
flat angles P-C4'-P energy: -41.522
tors. eta vs tors. theta energy: -48.027
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: 1, replica: 9
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -1245.152667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.152667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.636080 (E_RNA)
where:
Base-Base interactions energy: -864.024
where: short stacking energy: -362.581
Base-Backbone interact. energy: -1.301
local terms energy: -380.311595
where:
bonds (distance) C4'-P energy: -59.591
bonds (distance) P-C4' energy: -80.267
flat angles C4'-P-C4' energy: -81.906
flat angles P-C4'-P energy: -54.297
tors. eta vs tors. theta energy: -104.251
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: 2, replica: 10
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -1185.206919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.206919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.375807 (E_RNA)
where:
Base-Base interactions energy: -822.547
where: short stacking energy: -355.298
Base-Backbone interact. energy: 0.565
local terms energy: -364.393613
where:
bonds (distance) C4'-P energy: -68.156
bonds (distance) P-C4' energy: -64.542
flat angles C4'-P-C4' energy: -76.965
flat angles P-C4'-P energy: -49.149
tors. eta vs tors. theta energy: -105.582
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: 3, replica: 4
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -1200.168489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.168489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.245898 (E_RNA)
where:
Base-Base interactions energy: -823.260
where: short stacking energy: -361.419
Base-Backbone interact. energy: -1.044
local terms energy: -375.942091
where:
bonds (distance) C4'-P energy: -66.306
bonds (distance) P-C4' energy: -68.571
flat angles C4'-P-C4' energy: -77.251
flat angles P-C4'-P energy: -53.306
tors. eta vs tors. theta energy: -110.507
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -1077.862930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.862930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.221263 (E_RNA)
where:
Base-Base interactions energy: -734.921
where: short stacking energy: -310.890
Base-Backbone interact. energy: -0.978
local terms energy: -342.322484
where:
bonds (distance) C4'-P energy: -56.117
bonds (distance) P-C4' energy: -66.024
flat angles C4'-P-C4' energy: -74.262
flat angles P-C4'-P energy: -50.872
tors. eta vs tors. theta energy: -95.047
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -1057.106338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.106338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.720320 (E_RNA)
where:
Base-Base interactions energy: -732.358
where: short stacking energy: -333.548
Base-Backbone interact. energy: 2.276
local terms energy: -327.638324
where:
bonds (distance) C4'-P energy: -50.149
bonds (distance) P-C4' energy: -63.196
flat angles C4'-P-C4' energy: -74.623
flat angles P-C4'-P energy: -41.270
tors. eta vs tors. theta energy: -98.401
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: 6, replica: 5
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -914.068710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.068710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.436262 (E_RNA)
where:
Base-Base interactions energy: -630.656
where: short stacking energy: -263.361
Base-Backbone interact. energy: 5.587
local terms energy: -289.367134
where:
bonds (distance) C4'-P energy: -67.747
bonds (distance) P-C4' energy: -59.379
flat angles C4'-P-C4' energy: -64.792
flat angles P-C4'-P energy: -39.547
tors. eta vs tors. theta energy: -57.901
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -888.117651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.117651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.794727 (E_RNA)
where:
Base-Base interactions energy: -605.463
where: short stacking energy: -255.524
Base-Backbone interact. energy: 0.279
local terms energy: -283.611302
where:
bonds (distance) C4'-P energy: -51.673
bonds (distance) P-C4' energy: -60.678
flat angles C4'-P-C4' energy: -65.642
flat angles P-C4'-P energy: -46.483
tors. eta vs tors. theta energy: -59.136
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -768.217508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.217508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.375362 (E_RNA)
where:
Base-Base interactions energy: -494.791
where: short stacking energy: -217.844
Base-Backbone interact. energy: -0.736
local terms energy: -273.847949
where:
bonds (distance) C4'-P energy: -67.452
bonds (distance) P-C4' energy: -68.438
flat angles C4'-P-C4' energy: -49.851
flat angles P-C4'-P energy: -27.117
tors. eta vs tors. theta energy: -60.990
Dist. restrs. and SS energy: 1.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -785.081598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.081598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.549892 (E_RNA)
where:
Base-Base interactions energy: -528.050
where: short stacking energy: -226.380
Base-Backbone interact. energy: 3.075
local terms energy: -260.575747
where:
bonds (distance) C4'-P energy: -56.979
bonds (distance) P-C4' energy: -58.939
flat angles C4'-P-C4' energy: -60.511
flat angles P-C4'-P energy: -34.344
tors. eta vs tors. theta energy: -49.802
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: 10, replica: 1
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -767.925306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.925306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.759166 (E_RNA)
where:
Base-Base interactions energy: -509.740
where: short stacking energy: -217.114
Base-Backbone interact. energy: -0.879
local terms energy: -258.140182
where:
bonds (distance) C4'-P energy: -52.273
bonds (distance) P-C4' energy: -44.295
flat angles C4'-P-C4' energy: -52.311
flat angles P-C4'-P energy: -46.456
tors. eta vs tors. theta energy: -62.805
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: 1, replica: 9
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -1256.431287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.431287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.784982 (E_RNA)
where:
Base-Base interactions energy: -861.258
where: short stacking energy: -371.037
Base-Backbone interact. energy: 0.737
local terms energy: -396.263421
where:
bonds (distance) C4'-P energy: -71.305
bonds (distance) P-C4' energy: -73.964
flat angles C4'-P-C4' energy: -82.506
flat angles P-C4'-P energy: -54.079
tors. eta vs tors. theta energy: -114.409
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: 4
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -1187.071420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.071420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.175415 (E_RNA)
where:
Base-Base interactions energy: -800.012
where: short stacking energy: -349.236
Base-Backbone interact. energy: -2.392
local terms energy: -384.770897
where:
bonds (distance) C4'-P energy: -72.006
bonds (distance) P-C4' energy: -76.457
flat angles C4'-P-C4' energy: -80.360
flat angles P-C4'-P energy: -54.953
tors. eta vs tors. theta energy: -100.994
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -1159.447225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.447225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.592544 (E_RNA)
where:
Base-Base interactions energy: -812.409
where: short stacking energy: -344.314
Base-Backbone interact. energy: 2.595
local terms energy: -349.778401
where:
bonds (distance) C4'-P energy: -64.679
bonds (distance) P-C4' energy: -61.304
flat angles C4'-P-C4' energy: -78.760
flat angles P-C4'-P energy: -45.327
tors. eta vs tors. theta energy: -99.709
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -1072.206440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.206440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.959982 (E_RNA)
where:
Base-Base interactions energy: -737.213
where: short stacking energy: -333.925
Base-Backbone interact. energy: -1.129
local terms energy: -334.617239
where:
bonds (distance) C4'-P energy: -64.075
bonds (distance) P-C4' energy: -59.600
flat angles C4'-P-C4' energy: -66.680
flat angles P-C4'-P energy: -46.403
tors. eta vs tors. theta energy: -97.860
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -1070.726401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.726401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.411445 (E_RNA)
where:
Base-Base interactions energy: -711.395
where: short stacking energy: -344.673
Base-Backbone interact. energy: -0.210
local terms energy: -359.806942
where:
bonds (distance) C4'-P energy: -64.360
bonds (distance) P-C4' energy: -69.204
flat angles C4'-P-C4' energy: -80.537
flat angles P-C4'-P energy: -48.179
tors. eta vs tors. theta energy: -97.527
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -925.760903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.760903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.542145 (E_RNA)
where:
Base-Base interactions energy: -623.090
where: short stacking energy: -270.974
Base-Backbone interact. energy: -1.786
local terms energy: -301.666292
where:
bonds (distance) C4'-P energy: -54.910
bonds (distance) P-C4' energy: -53.167
flat angles C4'-P-C4' energy: -73.469
flat angles P-C4'-P energy: -46.896
tors. eta vs tors. theta energy: -73.224
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: 5
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -918.001409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.001409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.756223 (E_RNA)
where:
Base-Base interactions energy: -647.161
where: short stacking energy: -269.345
Base-Backbone interact. energy: 0.746
local terms energy: -272.341172
where:
bonds (distance) C4'-P energy: -42.757
bonds (distance) P-C4' energy: -60.904
flat angles C4'-P-C4' energy: -64.659
flat angles P-C4'-P energy: -40.728
tors. eta vs tors. theta energy: -63.293
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -798.431915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.431915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.783416 (E_RNA)
where:
Base-Base interactions energy: -543.740
where: short stacking energy: -234.890
Base-Backbone interact. energy: 0.677
local terms energy: -255.720277
where:
bonds (distance) C4'-P energy: -57.058
bonds (distance) P-C4' energy: -58.231
flat angles C4'-P-C4' energy: -57.483
flat angles P-C4'-P energy: -34.333
tors. eta vs tors. theta energy: -48.614
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: 9, replica: 6
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -776.970313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.970313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.820328 (E_RNA)
where:
Base-Base interactions energy: -529.469
where: short stacking energy: -232.822
Base-Backbone interact. energy: 7.550
local terms energy: -255.901543
where:
bonds (distance) C4'-P energy: -49.985
bonds (distance) P-C4' energy: -57.907
flat angles C4'-P-C4' energy: -54.127
flat angles P-C4'-P energy: -36.059
tors. eta vs tors. theta energy: -57.825
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: 10, replica: 1
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -741.963519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.963519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.545673 (E_RNA)
where:
Base-Base interactions energy: -505.778
where: short stacking energy: -212.562
Base-Backbone interact. energy: 0.121
local terms energy: -236.888878
where:
bonds (distance) C4'-P energy: -54.118
bonds (distance) P-C4' energy: -50.708
flat angles C4'-P-C4' energy: -57.260
flat angles P-C4'-P energy: -30.703
tors. eta vs tors. theta energy: -44.100
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: 1, replica: 9
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -1258.286837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.286837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.423624 (E_RNA)
where:
Base-Base interactions energy: -869.996
where: short stacking energy: -356.699
Base-Backbone interact. energy: -2.440
local terms energy: -385.986986
where:
bonds (distance) C4'-P energy: -71.098
bonds (distance) P-C4' energy: -65.489
flat angles C4'-P-C4' energy: -79.622
flat angles P-C4'-P energy: -56.816
tors. eta vs tors. theta energy: -112.963
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -1190.157261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.157261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.422402 (E_RNA)
where:
Base-Base interactions energy: -818.425
where: short stacking energy: -358.825
Base-Backbone interact. energy: -1.418
local terms energy: -370.579471
where:
bonds (distance) C4'-P energy: -76.819
bonds (distance) P-C4' energy: -63.822
flat angles C4'-P-C4' energy: -75.488
flat angles P-C4'-P energy: -44.841
tors. eta vs tors. theta energy: -109.609
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -1100.028233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.028233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.315504 (E_RNA)
where:
Base-Base interactions energy: -750.618
where: short stacking energy: -348.931
Base-Backbone interact. energy: -0.659
local terms energy: -349.037877
where:
bonds (distance) C4'-P energy: -61.554
bonds (distance) P-C4' energy: -72.596
flat angles C4'-P-C4' energy: -76.588
flat angles P-C4'-P energy: -38.550
tors. eta vs tors. theta energy: -99.749
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: 4, replica: 10
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -1138.510690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.510690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.206610 (E_RNA)
where:
Base-Base interactions energy: -789.260
where: short stacking energy: -329.308
Base-Backbone interact. energy: 0.206
local terms energy: -350.152552
where:
bonds (distance) C4'-P energy: -67.047
bonds (distance) P-C4' energy: -59.812
flat angles C4'-P-C4' energy: -81.386
flat angles P-C4'-P energy: -49.498
tors. eta vs tors. theta energy: -92.410
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: 316
Temperature: 1.100000
Total energy: -1058.042670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.042670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.206727 (E_RNA)
where:
Base-Base interactions energy: -721.831
where: short stacking energy: -333.201
Base-Backbone interact. energy: 0.097
local terms energy: -337.472679
where:
bonds (distance) C4'-P energy: -56.858
bonds (distance) P-C4' energy: -60.514
flat angles C4'-P-C4' energy: -71.170
flat angles P-C4'-P energy: -44.888
tors. eta vs tors. theta energy: -104.043
Dist. restrs. and SS energy: 1.164 (S_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: 316
Temperature: 1.150000
Total energy: -926.203498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.203498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.747854 (E_RNA)
where:
Base-Base interactions energy: -620.346
where: short stacking energy: -253.757
Base-Backbone interact. energy: -0.681
local terms energy: -305.720587
where:
bonds (distance) C4'-P energy: -67.699
bonds (distance) P-C4' energy: -49.697
flat angles C4'-P-C4' energy: -77.156
flat angles P-C4'-P energy: -49.130
tors. eta vs tors. theta energy: -62.039
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -912.325708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.325708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.258372 (E_RNA)
where:
Base-Base interactions energy: -611.185
where: short stacking energy: -257.180
Base-Backbone interact. energy: -0.961
local terms energy: -301.112593
where:
bonds (distance) C4'-P energy: -68.486
bonds (distance) P-C4' energy: -71.275
flat angles C4'-P-C4' energy: -57.588
flat angles P-C4'-P energy: -48.299
tors. eta vs tors. theta energy: -55.464
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: 8, replica: 2
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -805.126114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.126114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.546306 (E_RNA)
where:
Base-Base interactions energy: -541.415
where: short stacking energy: -236.115
Base-Backbone interact. energy: -0.670
local terms energy: -263.461836
where:
bonds (distance) C4'-P energy: -57.896
bonds (distance) P-C4' energy: -56.850
flat angles C4'-P-C4' energy: -53.475
flat angles P-C4'-P energy: -40.647
tors. eta vs tors. theta energy: -54.593
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: 9, replica: 6
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -765.453785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.453785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.343806 (E_RNA)
where:
Base-Base interactions energy: -502.181
where: short stacking energy: -212.746
Base-Backbone interact. energy: 1.529
local terms energy: -273.692416
where:
bonds (distance) C4'-P energy: -63.083
bonds (distance) P-C4' energy: -61.306
flat angles C4'-P-C4' energy: -57.789
flat angles P-C4'-P energy: -39.464
tors. eta vs tors. theta energy: -52.050
Dist. restrs. and SS energy: 8.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -757.526478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.526478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.340650 (E_RNA)
where:
Base-Base interactions energy: -490.758
where: short stacking energy: -206.681
Base-Backbone interact. energy: 0.811
local terms energy: -268.393147
where:
bonds (distance) C4'-P energy: -59.694
bonds (distance) P-C4' energy: -63.290
flat angles C4'-P-C4' energy: -54.745
flat angles P-C4'-P energy: -29.455
tors. eta vs tors. theta energy: -61.209
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: 1, replica: 9
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -1244.936573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.936573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.110691 (E_RNA)
where:
Base-Base interactions energy: -859.467
where: short stacking energy: -344.108
Base-Backbone interact. energy: 0.245
local terms energy: -385.889060
where:
bonds (distance) C4'-P energy: -76.145
bonds (distance) P-C4' energy: -71.485
flat angles C4'-P-C4' energy: -78.432
flat angles P-C4'-P energy: -51.379
tors. eta vs tors. theta energy: -108.449
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -1165.800393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.800393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.611798 (E_RNA)
where:
Base-Base interactions energy: -790.455
where: short stacking energy: -332.046
Base-Backbone interact. energy: -0.982
local terms energy: -375.174469
where:
bonds (distance) C4'-P energy: -67.783
bonds (distance) P-C4' energy: -71.450
flat angles C4'-P-C4' energy: -81.703
flat angles P-C4'-P energy: -51.780
tors. eta vs tors. theta energy: -102.458
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -1092.840310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.840310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.305339 (E_RNA)
where:
Base-Base interactions energy: -745.070
where: short stacking energy: -332.701
Base-Backbone interact. energy: -1.629
local terms energy: -346.605648
where:
bonds (distance) C4'-P energy: -67.984
bonds (distance) P-C4' energy: -62.104
flat angles C4'-P-C4' energy: -71.824
flat angles P-C4'-P energy: -51.625
tors. eta vs tors. theta energy: -93.069
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: 4, replica: 10
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -1145.966739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.966739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.732635 (E_RNA)
where:
Base-Base interactions energy: -787.778
where: short stacking energy: -331.549
Base-Backbone interact. energy: -0.488
local terms energy: -358.467002
where:
bonds (distance) C4'-P energy: -73.578
bonds (distance) P-C4' energy: -63.995
flat angles C4'-P-C4' energy: -76.210
flat angles P-C4'-P energy: -52.802
tors. eta vs tors. theta energy: -91.883
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: 5, replica: 3
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -1041.346619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.346619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.379140 (E_RNA)
where:
Base-Base interactions energy: -703.352
where: short stacking energy: -339.361
Base-Backbone interact. energy: -1.242
local terms energy: -337.785479
where:
bonds (distance) C4'-P energy: -64.969
bonds (distance) P-C4' energy: -55.337
flat angles C4'-P-C4' energy: -70.119
flat angles P-C4'-P energy: -46.700
tors. eta vs tors. theta energy: -100.660
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: 8
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -911.575623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.575623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.076460 (E_RNA)
where:
Base-Base interactions energy: -604.698
where: short stacking energy: -259.195
Base-Backbone interact. energy: 0.709
local terms energy: -308.088313
where:
bonds (distance) C4'-P energy: -53.577
bonds (distance) P-C4' energy: -65.022
flat angles C4'-P-C4' energy: -76.254
flat angles P-C4'-P energy: -48.433
tors. eta vs tors. theta energy: -64.802
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: 7, replica: 5
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -847.207798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.207798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.782890 (E_RNA)
where:
Base-Base interactions energy: -582.313
where: short stacking energy: -236.638
Base-Backbone interact. energy: -0.625
local terms energy: -264.844105
where:
bonds (distance) C4'-P energy: -52.944
bonds (distance) P-C4' energy: -68.537
flat angles C4'-P-C4' energy: -62.416
flat angles P-C4'-P energy: -35.896
tors. eta vs tors. theta energy: -45.051
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: 8, replica: 2
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -824.147514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.147514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.606347 (E_RNA)
where:
Base-Base interactions energy: -542.199
where: short stacking energy: -231.633
Base-Backbone interact. energy: -0.866
local terms energy: -281.540791
where:
bonds (distance) C4'-P energy: -58.351
bonds (distance) P-C4' energy: -53.550
flat angles C4'-P-C4' energy: -75.464
flat angles P-C4'-P energy: -34.778
tors. eta vs tors. theta energy: -59.397
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: 9, replica: 6
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -765.562805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.562805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.301501 (E_RNA)
where:
Base-Base interactions energy: -512.063
where: short stacking energy: -216.907
Base-Backbone interact. energy: -1.819
local terms energy: -252.419564
where:
bonds (distance) C4'-P energy: -52.009
bonds (distance) P-C4' energy: -62.583
flat angles C4'-P-C4' energy: -54.943
flat angles P-C4'-P energy: -38.109
tors. eta vs tors. theta energy: -44.776
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: 10, replica: 1
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -777.293747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.293747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.705890 (E_RNA)
where:
Base-Base interactions energy: -522.216
where: short stacking energy: -204.386
Base-Backbone interact. energy: -0.126
local terms energy: -255.363791
where:
bonds (distance) C4'-P energy: -63.595
bonds (distance) P-C4' energy: -57.346
flat angles C4'-P-C4' energy: -44.518
flat angles P-C4'-P energy: -34.002
tors. eta vs tors. theta energy: -55.903
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -1254.644628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.644628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.740480 (E_RNA)
where:
Base-Base interactions energy: -873.292
where: short stacking energy: -363.873
Base-Backbone interact. energy: -2.173
local terms energy: -379.276049
where:
bonds (distance) C4'-P energy: -69.844
bonds (distance) P-C4' energy: -70.301
flat angles C4'-P-C4' energy: -80.465
flat angles P-C4'-P energy: -51.325
tors. eta vs tors. theta energy: -107.342
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -1177.575303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.575303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.022976 (E_RNA)
where:
Base-Base interactions energy: -802.342
where: short stacking energy: -361.393
Base-Backbone interact. energy: 0.067
local terms energy: -375.747846
where:
bonds (distance) C4'-P energy: -76.746
bonds (distance) P-C4' energy: -67.925
flat angles C4'-P-C4' energy: -75.873
flat angles P-C4'-P energy: -52.602
tors. eta vs tors. theta energy: -102.602
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: 3, replica: 10
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -1166.866336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.866336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.317436 (E_RNA)
where:
Base-Base interactions energy: -810.045
where: short stacking energy: -354.756
Base-Backbone interact. energy: -0.438
local terms energy: -356.834248
where:
bonds (distance) C4'-P energy: -52.435
bonds (distance) P-C4' energy: -78.516
flat angles C4'-P-C4' energy: -78.172
flat angles P-C4'-P energy: -48.812
tors. eta vs tors. theta energy: -98.899
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -1104.735334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.735334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.784108 (E_RNA)
where:
Base-Base interactions energy: -739.468
where: short stacking energy: -328.536
Base-Backbone interact. energy: -2.722
local terms energy: -363.594135
where:
bonds (distance) C4'-P energy: -69.638
bonds (distance) P-C4' energy: -71.224
flat angles C4'-P-C4' energy: -72.670
flat angles P-C4'-P energy: -57.089
tors. eta vs tors. theta energy: -92.973
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: 3
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -1046.086571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.086571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.776326 (E_RNA)
where:
Base-Base interactions energy: -696.327
where: short stacking energy: -302.388
Base-Backbone interact. energy: 0.879
local terms energy: -351.328238
where:
bonds (distance) C4'-P energy: -64.812
bonds (distance) P-C4' energy: -70.818
flat angles C4'-P-C4' energy: -65.114
flat angles P-C4'-P energy: -55.511
tors. eta vs tors. theta energy: -95.072
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: 8
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -903.370304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.370304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.879397 (E_RNA)
where:
Base-Base interactions energy: -606.524
where: short stacking energy: -260.805
Base-Backbone interact. energy: 1.271
local terms energy: -298.627037
where:
bonds (distance) C4'-P energy: -62.468
bonds (distance) P-C4' energy: -69.167
flat angles C4'-P-C4' energy: -66.886
flat angles P-C4'-P energy: -33.384
tors. eta vs tors. theta energy: -66.722
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -881.169427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.169427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.797233 (E_RNA)
where:
Base-Base interactions energy: -626.390
where: short stacking energy: -265.349
Base-Backbone interact. energy: -2.155
local terms energy: -253.252267
where:
bonds (distance) C4'-P energy: -46.761
bonds (distance) P-C4' energy: -45.587
flat angles C4'-P-C4' energy: -55.512
flat angles P-C4'-P energy: -43.429
tors. eta vs tors. theta energy: -61.963
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: 8, replica: 2
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -826.738820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.738820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.362987 (E_RNA)
where:
Base-Base interactions energy: -544.553
where: short stacking energy: -227.028
Base-Backbone interact. energy: -0.093
local terms energy: -283.717551
where:
bonds (distance) C4'-P energy: -52.413
bonds (distance) P-C4' energy: -55.379
flat angles C4'-P-C4' energy: -68.676
flat angles P-C4'-P energy: -47.161
tors. eta vs tors. theta energy: -60.090
Dist. restrs. and SS energy: 1.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -770.013099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.013099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.785286 (E_RNA)
where:
Base-Base interactions energy: -516.613
where: short stacking energy: -217.332
Base-Backbone interact. energy: -1.314
local terms energy: -252.858996
where:
bonds (distance) C4'-P energy: -59.011
bonds (distance) P-C4' energy: -57.631
flat angles C4'-P-C4' energy: -59.586
flat angles P-C4'-P energy: -31.270
tors. eta vs tors. theta energy: -45.362
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -752.270819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.270819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.687583 (E_RNA)
where:
Base-Base interactions energy: -509.484
where: short stacking energy: -215.466
Base-Backbone interact. energy: -0.004
local terms energy: -248.199511
where:
bonds (distance) C4'-P energy: -51.434
bonds (distance) P-C4' energy: -48.257
flat angles C4'-P-C4' energy: -57.002
flat angles P-C4'-P energy: -41.760
tors. eta vs tors. theta energy: -49.746
Dist. restrs. and SS energy: 5.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -1248.565625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.565625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.216285 (E_RNA)
where:
Base-Base interactions energy: -869.501
where: short stacking energy: -374.566
Base-Backbone interact. energy: -3.338
local terms energy: -376.376478
where:
bonds (distance) C4'-P energy: -63.746
bonds (distance) P-C4' energy: -69.651
flat angles C4'-P-C4' energy: -80.500
flat angles P-C4'-P energy: -52.321
tors. eta vs tors. theta energy: -110.158
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: 2, replica: 10
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -1189.926802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.926802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.486339 (E_RNA)
where:
Base-Base interactions energy: -831.470
where: short stacking energy: -351.711
Base-Backbone interact. energy: -0.486
local terms energy: -358.530320
where:
bonds (distance) C4'-P energy: -66.624
bonds (distance) P-C4' energy: -72.306
flat angles C4'-P-C4' energy: -69.966
flat angles P-C4'-P energy: -46.421
tors. eta vs tors. theta energy: -103.213
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: 319
Temperature: 1.000000
Total energy: -1173.197201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.197201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.802018 (E_RNA)
where:
Base-Base interactions energy: -817.227
where: short stacking energy: -340.818
Base-Backbone interact. energy: 1.585
local terms energy: -358.160217
where:
bonds (distance) C4'-P energy: -57.071
bonds (distance) P-C4' energy: -61.307
flat angles C4'-P-C4' energy: -80.571
flat angles P-C4'-P energy: -56.746
tors. eta vs tors. theta energy: -102.465
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -1115.138032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.138032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.585873 (E_RNA)
where:
Base-Base interactions energy: -766.375
where: short stacking energy: -333.437
Base-Backbone interact. energy: -1.836
local terms energy: -347.374490
where:
bonds (distance) C4'-P energy: -48.331
bonds (distance) P-C4' energy: -80.388
flat angles C4'-P-C4' energy: -75.314
flat angles P-C4'-P energy: -51.528
tors. eta vs tors. theta energy: -91.814
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: 5, replica: 3
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -1054.702839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.702839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.931405 (E_RNA)
where:
Base-Base interactions energy: -708.321
where: short stacking energy: -317.816
Base-Backbone interact. energy: -0.459
local terms energy: -346.150691
where:
bonds (distance) C4'-P energy: -58.197
bonds (distance) P-C4' energy: -57.285
flat angles C4'-P-C4' energy: -83.182
flat angles P-C4'-P energy: -51.612
tors. eta vs tors. theta energy: -95.874
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -892.782274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.782274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.180336 (E_RNA)
where:
Base-Base interactions energy: -602.693
where: short stacking energy: -244.718
Base-Backbone interact. energy: 2.488
local terms energy: -292.974986
where:
bonds (distance) C4'-P energy: -60.345
bonds (distance) P-C4' energy: -65.538
flat angles C4'-P-C4' energy: -69.266
flat angles P-C4'-P energy: -39.754
tors. eta vs tors. theta energy: -58.071
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -902.634287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.634287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.953957 (E_RNA)
where:
Base-Base interactions energy: -619.641
where: short stacking energy: -251.935
Base-Backbone interact. energy: 1.286
local terms energy: -284.599372
where:
bonds (distance) C4'-P energy: -50.516
bonds (distance) P-C4' energy: -59.589
flat angles C4'-P-C4' energy: -73.409
flat angles P-C4'-P energy: -38.115
tors. eta vs tors. theta energy: -62.970
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -826.596286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.596286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.256093 (E_RNA)
where:
Base-Base interactions energy: -543.548
where: short stacking energy: -215.370
Base-Backbone interact. energy: -0.119
local terms energy: -283.589453
where:
bonds (distance) C4'-P energy: -57.717
bonds (distance) P-C4' energy: -67.049
flat angles C4'-P-C4' energy: -70.452
flat angles P-C4'-P energy: -35.705
tors. eta vs tors. theta energy: -52.667
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: 9, replica: 1
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -761.966587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.966587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.633558 (E_RNA)
where:
Base-Base interactions energy: -516.695
where: short stacking energy: -237.922
Base-Backbone interact. energy: -0.619
local terms energy: -245.319360
where:
bonds (distance) C4'-P energy: -37.301
bonds (distance) P-C4' energy: -59.721
flat angles C4'-P-C4' energy: -63.969
flat angles P-C4'-P energy: -31.313
tors. eta vs tors. theta energy: -53.015
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -732.452912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.452912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.067651 (E_RNA)
where:
Base-Base interactions energy: -495.378
where: short stacking energy: -195.123
Base-Backbone interact. energy: 2.414
local terms energy: -240.104233
where:
bonds (distance) C4'-P energy: -38.204
bonds (distance) P-C4' energy: -51.702
flat angles C4'-P-C4' energy: -75.022
flat angles P-C4'-P energy: -38.576
tors. eta vs tors. theta energy: -36.601
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -1210.360914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.360914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.793175 (E_RNA)
where:
Base-Base interactions energy: -837.467
where: short stacking energy: -354.107
Base-Backbone interact. energy: -2.236
local terms energy: -371.090563
where:
bonds (distance) C4'-P energy: -65.339
bonds (distance) P-C4' energy: -75.744
flat angles C4'-P-C4' energy: -75.174
flat angles P-C4'-P energy: -53.896
tors. eta vs tors. theta energy: -100.937
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: 9
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -1229.807212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.807212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.061256 (E_RNA)
where:
Base-Base interactions energy: -860.246
where: short stacking energy: -349.112
Base-Backbone interact. energy: -1.842
local terms energy: -367.972864
where:
bonds (distance) C4'-P energy: -63.433
bonds (distance) P-C4' energy: -66.165
flat angles C4'-P-C4' energy: -70.002
flat angles P-C4'-P energy: -57.543
tors. eta vs tors. theta energy: -110.830
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -1160.956205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.956205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.478064 (E_RNA)
where:
Base-Base interactions energy: -817.655
where: short stacking energy: -336.618
Base-Backbone interact. energy: -1.649
local terms energy: -342.173917
where:
bonds (distance) C4'-P energy: -63.875
bonds (distance) P-C4' energy: -66.597
flat angles C4'-P-C4' energy: -67.760
flat angles P-C4'-P energy: -39.380
tors. eta vs tors. theta energy: -104.561
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -1085.411688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.411688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.628090 (E_RNA)
where:
Base-Base interactions energy: -742.416
where: short stacking energy: -318.772
Base-Backbone interact. energy: -0.546
local terms energy: -343.666681
where:
bonds (distance) C4'-P energy: -67.203
bonds (distance) P-C4' energy: -62.032
flat angles C4'-P-C4' energy: -75.279
flat angles P-C4'-P energy: -52.944
tors. eta vs tors. theta energy: -86.209
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: 5, replica: 3
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -1050.805338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.805338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.506687 (E_RNA)
where:
Base-Base interactions energy: -732.827
where: short stacking energy: -321.576
Base-Backbone interact. energy: -1.482
local terms energy: -317.197532
where:
bonds (distance) C4'-P energy: -59.978
bonds (distance) P-C4' energy: -56.401
flat angles C4'-P-C4' energy: -66.899
flat angles P-C4'-P energy: -48.311
tors. eta vs tors. theta energy: -85.608
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: 6, replica: 5
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -927.340440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.340440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.750822 (E_RNA)
where:
Base-Base interactions energy: -634.738
where: short stacking energy: -275.864
Base-Backbone interact. energy: -1.784
local terms energy: -292.228766
where:
bonds (distance) C4'-P energy: -54.436
bonds (distance) P-C4' energy: -56.895
flat angles C4'-P-C4' energy: -70.533
flat angles P-C4'-P energy: -39.976
tors. eta vs tors. theta energy: -70.388
Dist. restrs. and SS energy: 1.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -894.281275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.281275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.970457 (E_RNA)
where:
Base-Base interactions energy: -612.140
where: short stacking energy: -252.459
Base-Backbone interact. energy: -1.760
local terms energy: -281.069760
where:
bonds (distance) C4'-P energy: -59.439
bonds (distance) P-C4' energy: -62.061
flat angles C4'-P-C4' energy: -61.449
flat angles P-C4'-P energy: -37.610
tors. eta vs tors. theta energy: -60.511
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -830.576013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.576013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.170756 (E_RNA)
where:
Base-Base interactions energy: -556.106
where: short stacking energy: -240.217
Base-Backbone interact. energy: 0.926
local terms energy: -275.990038
where:
bonds (distance) C4'-P energy: -60.163
bonds (distance) P-C4' energy: -57.163
flat angles C4'-P-C4' energy: -70.196
flat angles P-C4'-P energy: -32.684
tors. eta vs tors. theta energy: -55.785
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: 9, replica: 6
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -776.988134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.988134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.608126 (E_RNA)
where:
Base-Base interactions energy: -512.620
where: short stacking energy: -224.539
Base-Backbone interact. energy: -1.007
local terms energy: -263.981154
where:
bonds (distance) C4'-P energy: -63.183
bonds (distance) P-C4' energy: -59.832
flat angles C4'-P-C4' energy: -56.601
flat angles P-C4'-P energy: -37.140
tors. eta vs tors. theta energy: -47.225
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -737.399150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.399150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.679479 (E_RNA)
where:
Base-Base interactions energy: -497.904
where: short stacking energy: -208.825
Base-Backbone interact. energy: -1.379
local terms energy: -239.396278
where:
bonds (distance) C4'-P energy: -52.707
bonds (distance) P-C4' energy: -47.929
flat angles C4'-P-C4' energy: -57.474
flat angles P-C4'-P energy: -31.676
tors. eta vs tors. theta energy: -49.610
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: 1, replica: 10
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -1232.054081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.054081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.699395 (E_RNA)
where:
Base-Base interactions energy: -846.977
where: short stacking energy: -362.916
Base-Backbone interact. energy: 1.848
local terms energy: -387.570653
where:
bonds (distance) C4'-P energy: -69.652
bonds (distance) P-C4' energy: -74.680
flat angles C4'-P-C4' energy: -82.260
flat angles P-C4'-P energy: -56.287
tors. eta vs tors. theta energy: -104.690
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: 2, replica: 9
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -1210.671702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.671702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.149471 (E_RNA)
where:
Base-Base interactions energy: -832.368
where: short stacking energy: -349.631
Base-Backbone interact. energy: -1.684
local terms energy: -377.098281
where:
bonds (distance) C4'-P energy: -69.803
bonds (distance) P-C4' energy: -71.779
flat angles C4'-P-C4' energy: -77.642
flat angles P-C4'-P energy: -49.034
tors. eta vs tors. theta energy: -108.840
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: 3, replica: 4
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -1154.538198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.538198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.837019 (E_RNA)
where:
Base-Base interactions energy: -796.734
where: short stacking energy: -356.530
Base-Backbone interact. energy: -1.191
local terms energy: -356.911771
where:
bonds (distance) C4'-P energy: -60.074
bonds (distance) P-C4' energy: -69.336
flat angles C4'-P-C4' energy: -80.909
flat angles P-C4'-P energy: -47.573
tors. eta vs tors. theta energy: -99.021
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -1075.043938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.043938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.770349 (E_RNA)
where:
Base-Base interactions energy: -740.676
where: short stacking energy: -318.800
Base-Backbone interact. energy: -1.253
local terms energy: -333.841127
where:
bonds (distance) C4'-P energy: -61.355
bonds (distance) P-C4' energy: -62.562
flat angles C4'-P-C4' energy: -73.625
flat angles P-C4'-P energy: -48.500
tors. eta vs tors. theta energy: -87.800
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -1040.572616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.572616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.138370 (E_RNA)
where:
Base-Base interactions energy: -708.512
where: short stacking energy: -332.810
Base-Backbone interact. energy: -0.507
local terms energy: -332.119387
where:
bonds (distance) C4'-P energy: -63.287
bonds (distance) P-C4' energy: -57.249
flat angles C4'-P-C4' energy: -63.591
flat angles P-C4'-P energy: -56.768
tors. eta vs tors. theta energy: -91.224
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -992.765955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.765955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.071101 (E_RNA)
where:
Base-Base interactions energy: -655.042
where: short stacking energy: -272.915
Base-Backbone interact. energy: -1.331
local terms energy: -336.698210
where:
bonds (distance) C4'-P energy: -67.598
bonds (distance) P-C4' energy: -70.612
flat angles C4'-P-C4' energy: -76.936
flat angles P-C4'-P energy: -52.213
tors. eta vs tors. theta energy: -69.339
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -897.092301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.092301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.616643 (E_RNA)
where:
Base-Base interactions energy: -582.882
where: short stacking energy: -237.245
Base-Backbone interact. energy: -0.737
local terms energy: -314.997386
where:
bonds (distance) C4'-P energy: -55.787
bonds (distance) P-C4' energy: -75.294
flat angles C4'-P-C4' energy: -71.165
flat angles P-C4'-P energy: -48.555
tors. eta vs tors. theta energy: -64.197
Dist. restrs. and SS energy: 1.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -788.941740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.941740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.459580 (E_RNA)
where:
Base-Base interactions energy: -521.357
where: short stacking energy: -231.013
Base-Backbone interact. energy: -1.255
local terms energy: -266.847113
where:
bonds (distance) C4'-P energy: -62.320
bonds (distance) P-C4' energy: -57.818
flat angles C4'-P-C4' energy: -60.512
flat angles P-C4'-P energy: -32.022
tors. eta vs tors. theta energy: -54.174
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -776.802478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.802478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.480689 (E_RNA)
where:
Base-Base interactions energy: -520.723
where: short stacking energy: -207.475
Base-Backbone interact. energy: 0.372
local terms energy: -257.130138
where:
bonds (distance) C4'-P energy: -49.725
bonds (distance) P-C4' energy: -59.423
flat angles C4'-P-C4' energy: -58.718
flat angles P-C4'-P energy: -37.140
tors. eta vs tors. theta energy: -52.124
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -758.206289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.206289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.924486 (E_RNA)
where:
Base-Base interactions energy: -514.045
where: short stacking energy: -229.787
Base-Backbone interact. energy: 7.621
local terms energy: -252.500317
where:
bonds (distance) C4'-P energy: -53.954
bonds (distance) P-C4' energy: -51.289
flat angles C4'-P-C4' energy: -57.064
flat angles P-C4'-P energy: -34.613
tors. eta vs tors. theta energy: -55.580
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: 1, replica: 10
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -1225.798240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.798240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.473107 (E_RNA)
where:
Base-Base interactions energy: -850.519
where: short stacking energy: -363.965
Base-Backbone interact. energy: 2.724
local terms energy: -378.678324
where:
bonds (distance) C4'-P energy: -62.998
bonds (distance) P-C4' energy: -73.097
flat angles C4'-P-C4' energy: -83.466
flat angles P-C4'-P energy: -53.189
tors. eta vs tors. theta energy: -105.928
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: 2, replica: 9
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -1217.616971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.616971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.956472 (E_RNA)
where:
Base-Base interactions energy: -849.266
where: short stacking energy: -351.508
Base-Backbone interact. energy: -2.118
local terms energy: -366.572758
where:
bonds (distance) C4'-P energy: -59.158
bonds (distance) P-C4' energy: -68.838
flat angles C4'-P-C4' energy: -81.801
flat angles P-C4'-P energy: -50.675
tors. eta vs tors. theta energy: -106.101
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -1175.473248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.473248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.972061 (E_RNA)
where:
Base-Base interactions energy: -813.369
where: short stacking energy: -346.341
Base-Backbone interact. energy: -1.778
local terms energy: -360.825405
where:
bonds (distance) C4'-P energy: -78.095
bonds (distance) P-C4' energy: -66.485
flat angles C4'-P-C4' energy: -77.853
flat angles P-C4'-P energy: -44.900
tors. eta vs tors. theta energy: -93.493
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -1102.731484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.731484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.864208 (E_RNA)
where:
Base-Base interactions energy: -762.413
where: short stacking energy: -338.609
Base-Backbone interact. energy: 3.004
local terms energy: -344.454756
where:
bonds (distance) C4'-P energy: -62.522
bonds (distance) P-C4' energy: -59.631
flat angles C4'-P-C4' energy: -70.906
flat angles P-C4'-P energy: -50.094
tors. eta vs tors. theta energy: -101.301
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -1027.411396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.411396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.007876 (E_RNA)
where:
Base-Base interactions energy: -693.088
where: short stacking energy: -315.291
Base-Backbone interact. energy: -2.145
local terms energy: -333.774379
where:
bonds (distance) C4'-P energy: -61.349
bonds (distance) P-C4' energy: -63.730
flat angles C4'-P-C4' energy: -70.046
flat angles P-C4'-P energy: -50.064
tors. eta vs tors. theta energy: -88.586
Dist. restrs. and SS energy: 1.596 (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: 5
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -969.775481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.775481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.283461 (E_RNA)
where:
Base-Base interactions energy: -661.771
where: short stacking energy: -284.333
Base-Backbone interact. energy: -0.780
local terms energy: -307.733143
where:
bonds (distance) C4'-P energy: -66.963
bonds (distance) P-C4' energy: -57.661
flat angles C4'-P-C4' energy: -70.937
flat angles P-C4'-P energy: -37.215
tors. eta vs tors. theta energy: -74.957
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -879.382491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.382491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.505357 (E_RNA)
where:
Base-Base interactions energy: -586.450
where: short stacking energy: -246.512
Base-Backbone interact. energy: -1.144
local terms energy: -292.911115
where:
bonds (distance) C4'-P energy: -66.093
bonds (distance) P-C4' energy: -66.686
flat angles C4'-P-C4' energy: -61.361
flat angles P-C4'-P energy: -39.161
tors. eta vs tors. theta energy: -59.610
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: 8, replica: 6
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -784.980539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.980539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.064772 (E_RNA)
where:
Base-Base interactions energy: -503.142
where: short stacking energy: -214.178
Base-Backbone interact. energy: -0.828
local terms energy: -284.094471
where:
bonds (distance) C4'-P energy: -61.272
bonds (distance) P-C4' energy: -68.820
flat angles C4'-P-C4' energy: -63.369
flat angles P-C4'-P energy: -36.407
tors. eta vs tors. theta energy: -54.227
Dist. restrs. and SS energy: 3.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -789.327110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.327110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.393047 (E_RNA)
where:
Base-Base interactions energy: -542.544
where: short stacking energy: -216.447
Base-Backbone interact. energy: 2.532
local terms energy: -254.380847
where:
bonds (distance) C4'-P energy: -61.863
bonds (distance) P-C4' energy: -58.239
flat angles C4'-P-C4' energy: -56.631
flat angles P-C4'-P energy: -32.275
tors. eta vs tors. theta energy: -45.373
Dist. restrs. and SS energy: 5.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -748.813433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.813433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.611532 (E_RNA)
where:
Base-Base interactions energy: -518.946
where: short stacking energy: -224.618
Base-Backbone interact. energy: 1.672
local terms energy: -232.337337
where:
bonds (distance) C4'-P energy: -41.861
bonds (distance) P-C4' energy: -46.566
flat angles C4'-P-C4' energy: -61.869
flat angles P-C4'-P energy: -32.491
tors. eta vs tors. theta energy: -49.550
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: 1, replica: 10
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -1209.402944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.402944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.908808 (E_RNA)
where:
Base-Base interactions energy: -831.288
where: short stacking energy: -370.393
Base-Backbone interact. energy: -1.844
local terms energy: -376.777682
where:
bonds (distance) C4'-P energy: -66.611
bonds (distance) P-C4' energy: -69.737
flat angles C4'-P-C4' energy: -82.376
flat angles P-C4'-P energy: -53.179
tors. eta vs tors. theta energy: -104.876
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: 9
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -1199.665133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.665133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.072642 (E_RNA)
where:
Base-Base interactions energy: -833.648
where: short stacking energy: -357.642
Base-Backbone interact. energy: -1.350
local terms energy: -365.074947
where:
bonds (distance) C4'-P energy: -68.731
bonds (distance) P-C4' energy: -72.289
flat angles C4'-P-C4' energy: -70.556
flat angles P-C4'-P energy: -50.058
tors. eta vs tors. theta energy: -103.441
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: 3, replica: 4
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -1162.727850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.727850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.425766 (E_RNA)
where:
Base-Base interactions energy: -806.128
where: short stacking energy: -338.814
Base-Backbone interact. energy: -0.412
local terms energy: -356.884946
where:
bonds (distance) C4'-P energy: -72.773
bonds (distance) P-C4' energy: -58.286
flat angles C4'-P-C4' energy: -76.240
flat angles P-C4'-P energy: -42.565
tors. eta vs tors. theta energy: -107.021
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: 7
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -1124.235762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.235762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.214356 (E_RNA)
where:
Base-Base interactions energy: -778.026
where: short stacking energy: -347.801
Base-Backbone interact. energy: 0.866
local terms energy: -348.054522
where:
bonds (distance) C4'-P energy: -66.352
bonds (distance) P-C4' energy: -66.659
flat angles C4'-P-C4' energy: -72.575
flat angles P-C4'-P energy: -43.801
tors. eta vs tors. theta energy: -98.666
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -1017.936704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.936704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.388408 (E_RNA)
where:
Base-Base interactions energy: -682.025
where: short stacking energy: -309.627
Base-Backbone interact. energy: -2.276
local terms energy: -334.087453
where:
bonds (distance) C4'-P energy: -61.202
bonds (distance) P-C4' energy: -64.846
flat angles C4'-P-C4' energy: -70.879
flat angles P-C4'-P energy: -45.540
tors. eta vs tors. theta energy: -91.619
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: 6, replica: 5
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -920.956708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.956708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.752676 (E_RNA)
where:
Base-Base interactions energy: -618.389
where: short stacking energy: -272.103
Base-Backbone interact. energy: -1.067
local terms energy: -302.296509
where:
bonds (distance) C4'-P energy: -61.246
bonds (distance) P-C4' energy: -59.948
flat angles C4'-P-C4' energy: -57.839
flat angles P-C4'-P energy: -43.687
tors. eta vs tors. theta energy: -79.577
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: 7, replica: 8
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -877.223165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.223165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.959587 (E_RNA)
where:
Base-Base interactions energy: -584.951
where: short stacking energy: -239.652
Base-Backbone interact. energy: -1.797
local terms energy: -292.212262
where:
bonds (distance) C4'-P energy: -62.843
bonds (distance) P-C4' energy: -61.363
flat angles C4'-P-C4' energy: -61.126
flat angles P-C4'-P energy: -47.270
tors. eta vs tors. theta energy: -59.610
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: 8, replica: 2
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -833.560469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.560469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.312186 (E_RNA)
where:
Base-Base interactions energy: -562.426
where: short stacking energy: -223.279
Base-Backbone interact. energy: -0.305
local terms energy: -271.581183
where:
bonds (distance) C4'-P energy: -43.078
bonds (distance) P-C4' energy: -63.155
flat angles C4'-P-C4' energy: -73.097
flat angles P-C4'-P energy: -45.520
tors. eta vs tors. theta energy: -46.731
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -795.595915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.595915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.161911 (E_RNA)
where:
Base-Base interactions energy: -514.646
where: short stacking energy: -210.091
Base-Backbone interact. energy: -2.027
local terms energy: -279.488404
where:
bonds (distance) C4'-P energy: -52.503
bonds (distance) P-C4' energy: -62.185
flat angles C4'-P-C4' energy: -66.121
flat angles P-C4'-P energy: -36.419
tors. eta vs tors. theta energy: -62.260
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: 10, replica: 1
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -761.394459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.394459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.964085 (E_RNA)
where:
Base-Base interactions energy: -494.136
where: short stacking energy: -217.738
Base-Backbone interact. energy: -1.460
local terms energy: -267.368143
where:
bonds (distance) C4'-P energy: -65.214
bonds (distance) P-C4' energy: -58.971
flat angles C4'-P-C4' energy: -58.898
flat angles P-C4'-P energy: -42.723
tors. eta vs tors. theta energy: -41.564
Dist. restrs. and SS energy: 1.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -1232.041658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.041658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.307572 (E_RNA)
where:
Base-Base interactions energy: -840.704
where: short stacking energy: -370.716
Base-Backbone interact. energy: -1.111
local terms energy: -390.492443
where:
bonds (distance) C4'-P energy: -60.183
bonds (distance) P-C4' energy: -72.207
flat angles C4'-P-C4' energy: -81.838
flat angles P-C4'-P energy: -63.509
tors. eta vs tors. theta energy: -112.756
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -1211.506162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.506162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.475886 (E_RNA)
where:
Base-Base interactions energy: -832.088
where: short stacking energy: -347.824
Base-Backbone interact. energy: -1.734
local terms energy: -378.653293
where:
bonds (distance) C4'-P energy: -72.206
bonds (distance) P-C4' energy: -72.938
flat angles C4'-P-C4' energy: -81.491
flat angles P-C4'-P energy: -48.554
tors. eta vs tors. theta energy: -103.464
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: 3, replica: 4
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -1174.004079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.004079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.756022 (E_RNA)
where:
Base-Base interactions energy: -829.658
where: short stacking energy: -359.857
Base-Backbone interact. energy: -0.905
local terms energy: -344.192926
where:
bonds (distance) C4'-P energy: -59.739
bonds (distance) P-C4' energy: -55.547
flat angles C4'-P-C4' energy: -75.951
flat angles P-C4'-P energy: -50.454
tors. eta vs tors. theta energy: -102.502
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: 4, replica: 7
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -1094.821729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.821729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.241227 (E_RNA)
where:
Base-Base interactions energy: -739.710
where: short stacking energy: -338.877
Base-Backbone interact. energy: -0.792
local terms energy: -354.739930
where:
bonds (distance) C4'-P energy: -71.180
bonds (distance) P-C4' energy: -61.141
flat angles C4'-P-C4' energy: -72.910
flat angles P-C4'-P energy: -48.972
tors. eta vs tors. theta energy: -100.536
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: 5, replica: 3
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -1076.793699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.793699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.410313 (E_RNA)
where:
Base-Base interactions energy: -740.393
where: short stacking energy: -335.697
Base-Backbone interact. energy: -0.595
local terms energy: -336.422523
where:
bonds (distance) C4'-P energy: -55.820
bonds (distance) P-C4' energy: -58.427
flat angles C4'-P-C4' energy: -76.005
flat angles P-C4'-P energy: -41.492
tors. eta vs tors. theta energy: -104.679
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: 6, replica: 5
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -919.979695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.979695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.296416 (E_RNA)
where:
Base-Base interactions energy: -622.716
where: short stacking energy: -256.664
Base-Backbone interact. energy: -0.227
local terms energy: -297.353536
where:
bonds (distance) C4'-P energy: -66.011
bonds (distance) P-C4' energy: -60.404
flat angles C4'-P-C4' energy: -62.340
flat angles P-C4'-P energy: -39.358
tors. eta vs tors. theta energy: -69.241
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -887.178161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.178161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.651799 (E_RNA)
where:
Base-Base interactions energy: -613.820
where: short stacking energy: -251.382
Base-Backbone interact. energy: -0.258
local terms energy: -273.574377
where:
bonds (distance) C4'-P energy: -53.090
bonds (distance) P-C4' energy: -67.173
flat angles C4'-P-C4' energy: -63.195
flat angles P-C4'-P energy: -42.650
tors. eta vs tors. theta energy: -47.467
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: 8, replica: 2
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -859.712376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.712376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.820709 (E_RNA)
where:
Base-Base interactions energy: -556.473
where: short stacking energy: -245.099
Base-Backbone interact. energy: 0.192
local terms energy: -304.540264
where:
bonds (distance) C4'-P energy: -59.061
bonds (distance) P-C4' energy: -63.794
flat angles C4'-P-C4' energy: -70.002
flat angles P-C4'-P energy: -45.274
tors. eta vs tors. theta energy: -66.410
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -742.913508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.913508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.856421 (E_RNA)
where:
Base-Base interactions energy: -500.507
where: short stacking energy: -227.067
Base-Backbone interact. energy: -1.181
local terms energy: -242.168394
where:
bonds (distance) C4'-P energy: -55.035
bonds (distance) P-C4' energy: -53.028
flat angles C4'-P-C4' energy: -59.999
flat angles P-C4'-P energy: -23.463
tors. eta vs tors. theta energy: -50.643
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -760.968362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.968362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.880101 (E_RNA)
where:
Base-Base interactions energy: -486.748
where: short stacking energy: -201.105
Base-Backbone interact. energy: 1.487
local terms energy: -276.619025
where:
bonds (distance) C4'-P energy: -55.624
bonds (distance) P-C4' energy: -63.084
flat angles C4'-P-C4' energy: -55.050
flat angles P-C4'-P energy: -45.862
tors. eta vs tors. theta energy: -56.999
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: 1, replica: 10
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -1218.421443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.421443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.750924 (E_RNA)
where:
Base-Base interactions energy: -842.585
where: short stacking energy: -374.216
Base-Backbone interact. energy: -0.920
local terms energy: -375.245333
where:
bonds (distance) C4'-P energy: -69.874
bonds (distance) P-C4' energy: -63.343
flat angles C4'-P-C4' energy: -79.342
flat angles P-C4'-P energy: -51.634
tors. eta vs tors. theta energy: -111.052
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -1221.060345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.060345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.428521 (E_RNA)
where:
Base-Base interactions energy: -847.454
where: short stacking energy: -348.549
Base-Backbone interact. energy: 0.191
local terms energy: -374.165666
where:
bonds (distance) C4'-P energy: -60.101
bonds (distance) P-C4' energy: -72.069
flat angles C4'-P-C4' energy: -85.155
flat angles P-C4'-P energy: -49.216
tors. eta vs tors. theta energy: -107.624
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -1155.798927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.798927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.974702 (E_RNA)
where:
Base-Base interactions energy: -806.312
where: short stacking energy: -328.560
Base-Backbone interact. energy: 0.939
local terms energy: -350.601731
where:
bonds (distance) C4'-P energy: -67.605
bonds (distance) P-C4' energy: -60.151
flat angles C4'-P-C4' energy: -77.655
flat angles P-C4'-P energy: -53.973
tors. eta vs tors. theta energy: -91.219
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -1098.746611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.746611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.459046 (E_RNA)
where:
Base-Base interactions energy: -740.399
where: short stacking energy: -343.438
Base-Backbone interact. energy: -0.397
local terms energy: -358.663128
where:
bonds (distance) C4'-P energy: -53.600
bonds (distance) P-C4' energy: -68.094
flat angles C4'-P-C4' energy: -76.610
flat angles P-C4'-P energy: -51.055
tors. eta vs tors. theta energy: -109.305
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: 7
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -1054.992276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.992276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.302267 (E_RNA)
where:
Base-Base interactions energy: -716.388
where: short stacking energy: -326.189
Base-Backbone interact. energy: -0.988
local terms energy: -337.926645
where:
bonds (distance) C4'-P energy: -70.581
bonds (distance) P-C4' energy: -61.892
flat angles C4'-P-C4' energy: -68.318
flat angles P-C4'-P energy: -47.519
tors. eta vs tors. theta energy: -89.617
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -907.372014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.372014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.449206 (E_RNA)
where:
Base-Base interactions energy: -595.793
where: short stacking energy: -262.004
Base-Backbone interact. energy: -0.150
local terms energy: -312.506234
where:
bonds (distance) C4'-P energy: -72.038
bonds (distance) P-C4' energy: -66.033
flat angles C4'-P-C4' energy: -60.926
flat angles P-C4'-P energy: -49.257
tors. eta vs tors. theta energy: -64.252
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: 7, replica: 5
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -914.659093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.659093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.340503 (E_RNA)
where:
Base-Base interactions energy: -620.982
where: short stacking energy: -277.934
Base-Backbone interact. energy: -1.234
local terms energy: -293.124397
where:
bonds (distance) C4'-P energy: -54.683
bonds (distance) P-C4' energy: -53.444
flat angles C4'-P-C4' energy: -53.710
flat angles P-C4'-P energy: -50.468
tors. eta vs tors. theta energy: -80.820
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: 8, replica: 2
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -879.495670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.495670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.572734 (E_RNA)
where:
Base-Base interactions energy: -614.893
where: short stacking energy: -234.236
Base-Backbone interact. energy: 1.060
local terms energy: -266.739478
where:
bonds (distance) C4'-P energy: -41.073
bonds (distance) P-C4' energy: -59.421
flat angles C4'-P-C4' energy: -69.701
flat angles P-C4'-P energy: -37.664
tors. eta vs tors. theta energy: -58.880
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: 9, replica: 1
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -769.864216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.864216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.716418 (E_RNA)
where:
Base-Base interactions energy: -510.913
where: short stacking energy: -224.536
Base-Backbone interact. energy: -1.099
local terms energy: -258.704879
where:
bonds (distance) C4'-P energy: -47.838
bonds (distance) P-C4' energy: -51.097
flat angles C4'-P-C4' energy: -62.342
flat angles P-C4'-P energy: -35.654
tors. eta vs tors. theta energy: -61.774
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -749.910707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.910707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.866123 (E_RNA)
where:
Base-Base interactions energy: -512.647
where: short stacking energy: -216.809
Base-Backbone interact. energy: -1.033
local terms energy: -237.186219
where:
bonds (distance) C4'-P energy: -44.773
bonds (distance) P-C4' energy: -61.548
flat angles C4'-P-C4' energy: -48.188
flat angles P-C4'-P energy: -30.953
tors. eta vs tors. theta energy: -51.724
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: 1, replica: 9
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -1261.603178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.603178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.824874 (E_RNA)
where:
Base-Base interactions energy: -871.027
where: short stacking energy: -374.715
Base-Backbone interact. energy: -1.239
local terms energy: -389.558785
where:
bonds (distance) C4'-P energy: -74.378
bonds (distance) P-C4' energy: -76.386
flat angles C4'-P-C4' energy: -81.655
flat angles P-C4'-P energy: -48.457
tors. eta vs tors. theta energy: -108.684
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: 10
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -1188.913024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.913024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.558934 (E_RNA)
where:
Base-Base interactions energy: -820.878
where: short stacking energy: -360.943
Base-Backbone interact. energy: -1.892
local terms energy: -366.788516
where:
bonds (distance) C4'-P energy: -72.495
bonds (distance) P-C4' energy: -65.243
flat angles C4'-P-C4' energy: -80.495
flat angles P-C4'-P energy: -46.171
tors. eta vs tors. theta energy: -102.385
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: 3
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -1132.336837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.336837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.105201 (E_RNA)
where:
Base-Base interactions energy: -769.104
where: short stacking energy: -358.270
Base-Backbone interact. energy: 1.718
local terms energy: -365.719033
where:
bonds (distance) C4'-P energy: -68.517
bonds (distance) P-C4' energy: -60.610
flat angles C4'-P-C4' energy: -65.545
flat angles P-C4'-P energy: -61.094
tors. eta vs tors. theta energy: -109.953
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: 4, replica: 4
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -1158.433741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.433741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.303395 (E_RNA)
where:
Base-Base interactions energy: -802.592
where: short stacking energy: -356.287
Base-Backbone interact. energy: -1.646
local terms energy: -355.064776
where:
bonds (distance) C4'-P energy: -61.258
bonds (distance) P-C4' energy: -61.960
flat angles C4'-P-C4' energy: -79.270
flat angles P-C4'-P energy: -51.316
tors. eta vs tors. theta energy: -101.261
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: 5, replica: 7
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -1059.439195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.439195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.940912 (E_RNA)
where:
Base-Base interactions energy: -717.716
where: short stacking energy: -308.188
Base-Backbone interact. energy: -1.306
local terms energy: -340.918833
where:
bonds (distance) C4'-P energy: -64.224
bonds (distance) P-C4' energy: -68.969
flat angles C4'-P-C4' energy: -71.953
flat angles P-C4'-P energy: -44.998
tors. eta vs tors. theta energy: -90.776
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -917.569673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.569673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.865497 (E_RNA)
where:
Base-Base interactions energy: -607.213
where: short stacking energy: -265.353
Base-Backbone interact. energy: 2.349
local terms energy: -313.001579
where:
bonds (distance) C4'-P energy: -63.669
bonds (distance) P-C4' energy: -63.496
flat angles C4'-P-C4' energy: -80.234
flat angles P-C4'-P energy: -46.423
tors. eta vs tors. theta energy: -59.180
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -944.137267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.137267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.016203 (E_RNA)
where:
Base-Base interactions energy: -643.292
where: short stacking energy: -266.603
Base-Backbone interact. energy: 2.576
local terms energy: -304.300504
where:
bonds (distance) C4'-P energy: -62.388
bonds (distance) P-C4' energy: -60.456
flat angles C4'-P-C4' energy: -71.126
flat angles P-C4'-P energy: -47.875
tors. eta vs tors. theta energy: -62.455
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: 8, replica: 5
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -861.140727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.140727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.096604 (E_RNA)
where:
Base-Base interactions energy: -573.238
where: short stacking energy: -249.328
Base-Backbone interact. energy: -0.422
local terms energy: -288.437327
where:
bonds (distance) C4'-P energy: -59.219
bonds (distance) P-C4' energy: -57.712
flat angles C4'-P-C4' energy: -63.842
flat angles P-C4'-P energy: -49.368
tors. eta vs tors. theta energy: -58.296
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: 9, replica: 6
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -761.119828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.119828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.195602 (E_RNA)
where:
Base-Base interactions energy: -516.487
where: short stacking energy: -215.032
Base-Backbone interact. energy: -0.286
local terms energy: -248.422200
where:
bonds (distance) C4'-P energy: -56.337
bonds (distance) P-C4' energy: -62.562
flat angles C4'-P-C4' energy: -51.076
flat angles P-C4'-P energy: -23.938
tors. eta vs tors. theta energy: -54.509
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: 10, replica: 1
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -766.802456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.802456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.497384 (E_RNA)
where:
Base-Base interactions energy: -508.244
where: short stacking energy: -226.498
Base-Backbone interact. energy: 1.136
local terms energy: -260.389402
where:
bonds (distance) C4'-P energy: -49.721
bonds (distance) P-C4' energy: -68.820
flat angles C4'-P-C4' energy: -63.695
flat angles P-C4'-P energy: -38.538
tors. eta vs tors. theta energy: -39.616
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -1231.706242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.706242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.122258 (E_RNA)
where:
Base-Base interactions energy: -850.429
where: short stacking energy: -355.006
Base-Backbone interact. energy: -0.847
local terms energy: -380.846209
where:
bonds (distance) C4'-P energy: -67.404
bonds (distance) P-C4' energy: -76.182
flat angles C4'-P-C4' energy: -78.645
flat angles P-C4'-P energy: -48.699
tors. eta vs tors. theta energy: -109.916
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: 2, replica: 10
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -1197.761889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.761889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.207232 (E_RNA)
where:
Base-Base interactions energy: -832.128
where: short stacking energy: -351.317
Base-Backbone interact. energy: -0.909
local terms energy: -365.170083
where:
bonds (distance) C4'-P energy: -59.109
bonds (distance) P-C4' energy: -69.755
flat angles C4'-P-C4' energy: -82.754
flat angles P-C4'-P energy: -51.608
tors. eta vs tors. theta energy: -101.944
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -1137.667076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.667076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.351045 (E_RNA)
where:
Base-Base interactions energy: -781.494
where: short stacking energy: -349.744
Base-Backbone interact. energy: -0.875
local terms energy: -355.981442
where:
bonds (distance) C4'-P energy: -64.813
bonds (distance) P-C4' energy: -69.667
flat angles C4'-P-C4' energy: -69.694
flat angles P-C4'-P energy: -49.676
tors. eta vs tors. theta energy: -102.132
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: 4
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -1147.781685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.781685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.055818 (E_RNA)
where:
Base-Base interactions energy: -801.475
where: short stacking energy: -336.147
Base-Backbone interact. energy: -1.817
local terms energy: -344.764081
where:
bonds (distance) C4'-P energy: -64.369
bonds (distance) P-C4' energy: -68.929
flat angles C4'-P-C4' energy: -75.005
flat angles P-C4'-P energy: -38.813
tors. eta vs tors. theta energy: -97.648
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: 5, replica: 7
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -1022.777713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.777713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.426443 (E_RNA)
where:
Base-Base interactions energy: -690.043
where: short stacking energy: -287.559
Base-Backbone interact. energy: -0.691
local terms energy: -332.692922
where:
bonds (distance) C4'-P energy: -66.053
bonds (distance) P-C4' energy: -61.023
flat angles C4'-P-C4' energy: -74.162
flat angles P-C4'-P energy: -48.969
tors. eta vs tors. theta energy: -82.486
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -944.309742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.309742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.029288 (E_RNA)
where:
Base-Base interactions energy: -649.959
where: short stacking energy: -273.758
Base-Backbone interact. energy: -0.173
local terms energy: -294.896542
where:
bonds (distance) C4'-P energy: -60.518
bonds (distance) P-C4' energy: -52.037
flat angles C4'-P-C4' energy: -67.977
flat angles P-C4'-P energy: -41.619
tors. eta vs tors. theta energy: -72.746
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: 8
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -915.999222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.999222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.442584 (E_RNA)
where:
Base-Base interactions energy: -635.628
where: short stacking energy: -268.870
Base-Backbone interact. energy: 0.946
local terms energy: -281.759904
where:
bonds (distance) C4'-P energy: -57.879
bonds (distance) P-C4' energy: -52.364
flat angles C4'-P-C4' energy: -65.001
flat angles P-C4'-P energy: -43.365
tors. eta vs tors. theta energy: -63.150
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -827.761295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.761295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.944988 (E_RNA)
where:
Base-Base interactions energy: -555.466
where: short stacking energy: -242.949
Base-Backbone interact. energy: -0.087
local terms energy: -273.392259
where:
bonds (distance) C4'-P energy: -57.733
bonds (distance) P-C4' energy: -59.102
flat angles C4'-P-C4' energy: -58.243
flat angles P-C4'-P energy: -41.307
tors. eta vs tors. theta energy: -57.008
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: 9, replica: 6
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -801.921399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.921399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.550757 (E_RNA)
where:
Base-Base interactions energy: -539.611
where: short stacking energy: -232.669
Base-Backbone interact. energy: 5.689
local terms energy: -270.628861
where:
bonds (distance) C4'-P energy: -58.694
bonds (distance) P-C4' energy: -54.238
flat angles C4'-P-C4' energy: -53.545
flat angles P-C4'-P energy: -44.469
tors. eta vs tors. theta energy: -59.682
Dist. restrs. and SS energy: 2.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -739.126854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.126854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.163387 (E_RNA)
where:
Base-Base interactions energy: -495.984
where: short stacking energy: -205.274
Base-Backbone interact. energy: 2.525
local terms energy: -246.704392
where:
bonds (distance) C4'-P energy: -58.176
bonds (distance) P-C4' energy: -53.416
flat angles C4'-P-C4' energy: -53.371
flat angles P-C4'-P energy: -35.952
tors. eta vs tors. theta energy: -45.790
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -1251.393600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.393600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.615349 (E_RNA)
where:
Base-Base interactions energy: -876.856
where: short stacking energy: -356.867
Base-Backbone interact. energy: -1.263
local terms energy: -374.496134
where:
bonds (distance) C4'-P energy: -69.606
bonds (distance) P-C4' energy: -64.915
flat angles C4'-P-C4' energy: -77.918
flat angles P-C4'-P energy: -56.921
tors. eta vs tors. theta energy: -105.136
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -1204.444491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.444491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.817750 (E_RNA)
where:
Base-Base interactions energy: -831.508
where: short stacking energy: -358.123
Base-Backbone interact. energy: 1.637
local terms energy: -374.946776
where:
bonds (distance) C4'-P energy: -66.248
bonds (distance) P-C4' energy: -69.103
flat angles C4'-P-C4' energy: -79.275
flat angles P-C4'-P energy: -50.374
tors. eta vs tors. theta energy: -109.946
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -1169.317244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.317244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.406211 (E_RNA)
where:
Base-Base interactions energy: -816.082
where: short stacking energy: -329.304
Base-Backbone interact. energy: -1.004
local terms energy: -352.320048
where:
bonds (distance) C4'-P energy: -57.744
bonds (distance) P-C4' energy: -72.782
flat angles C4'-P-C4' energy: -77.040
flat angles P-C4'-P energy: -47.781
tors. eta vs tors. theta energy: -96.973
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -1092.977020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.977020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.779769 (E_RNA)
where:
Base-Base interactions energy: -748.613
where: short stacking energy: -338.128
Base-Backbone interact. energy: -0.623
local terms energy: -344.543302
where:
bonds (distance) C4'-P energy: -63.033
bonds (distance) P-C4' energy: -58.494
flat angles C4'-P-C4' energy: -81.129
flat angles P-C4'-P energy: -43.803
tors. eta vs tors. theta energy: -98.084
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: 5, replica: 2
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -1008.304510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.304510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.612521 (E_RNA)
where:
Base-Base interactions energy: -700.526
where: short stacking energy: -302.467
Base-Backbone interact. energy: 4.662
local terms energy: -312.748402
where:
bonds (distance) C4'-P energy: -55.286
bonds (distance) P-C4' energy: -49.756
flat angles C4'-P-C4' energy: -74.150
flat angles P-C4'-P energy: -51.172
tors. eta vs tors. theta energy: -82.384
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -997.051483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.051483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.768978 (E_RNA)
where:
Base-Base interactions energy: -690.504
where: short stacking energy: -303.551
Base-Backbone interact. energy: -0.497
local terms energy: -306.768200
where:
bonds (distance) C4'-P energy: -64.860
bonds (distance) P-C4' energy: -51.601
flat angles C4'-P-C4' energy: -63.365
flat angles P-C4'-P energy: -43.193
tors. eta vs tors. theta energy: -83.748
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: 7, replica: 5
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -919.356883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.356883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.779669 (E_RNA)
where:
Base-Base interactions energy: -626.103
where: short stacking energy: -256.698
Base-Backbone interact. energy: 1.422
local terms energy: -295.098190
where:
bonds (distance) C4'-P energy: -54.786
bonds (distance) P-C4' energy: -56.019
flat angles C4'-P-C4' energy: -64.628
flat angles P-C4'-P energy: -44.045
tors. eta vs tors. theta energy: -75.620
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -838.354466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.354466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.035189 (E_RNA)
where:
Base-Base interactions energy: -580.134
where: short stacking energy: -246.570
Base-Backbone interact. energy: 2.068
local terms energy: -260.969653
where:
bonds (distance) C4'-P energy: -44.716
bonds (distance) P-C4' energy: -53.206
flat angles C4'-P-C4' energy: -64.170
flat angles P-C4'-P energy: -40.001
tors. eta vs tors. theta energy: -58.877
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: 9, replica: 1
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -775.453941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.453941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.466515 (E_RNA)
where:
Base-Base interactions energy: -521.824
where: short stacking energy: -225.734
Base-Backbone interact. energy: 1.465
local terms energy: -256.107514
where:
bonds (distance) C4'-P energy: -62.710
bonds (distance) P-C4' energy: -51.406
flat angles C4'-P-C4' energy: -57.429
flat angles P-C4'-P energy: -39.359
tors. eta vs tors. theta energy: -45.203
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -777.319799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.319799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.491270 (E_RNA)
where:
Base-Base interactions energy: -502.788
where: short stacking energy: -214.330
Base-Backbone interact. energy: 0.781
local terms energy: -276.484158
where:
bonds (distance) C4'-P energy: -49.116
bonds (distance) P-C4' energy: -58.334
flat angles C4'-P-C4' energy: -62.760
flat angles P-C4'-P energy: -42.521
tors. eta vs tors. theta energy: -63.754
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: 1, replica: 9
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -1254.554314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.554314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.463942 (E_RNA)
where:
Base-Base interactions energy: -868.922
where: short stacking energy: -358.295
Base-Backbone interact. energy: -1.895
local terms energy: -384.646440
where:
bonds (distance) C4'-P energy: -69.566
bonds (distance) P-C4' energy: -70.118
flat angles C4'-P-C4' energy: -78.895
flat angles P-C4'-P energy: -53.646
tors. eta vs tors. theta energy: -112.421
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: 4
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -1189.741865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.741865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.176177 (E_RNA)
where:
Base-Base interactions energy: -833.476
where: short stacking energy: -337.965
Base-Backbone interact. energy: -2.102
local terms energy: -354.598484
where:
bonds (distance) C4'-P energy: -66.109
bonds (distance) P-C4' energy: -60.259
flat angles C4'-P-C4' energy: -82.524
flat angles P-C4'-P energy: -46.570
tors. eta vs tors. theta energy: -99.138
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: 10
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -1181.424645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.424645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.716653 (E_RNA)
where:
Base-Base interactions energy: -821.036
where: short stacking energy: -357.625
Base-Backbone interact. energy: -2.432
local terms energy: -358.248920
where:
bonds (distance) C4'-P energy: -63.614
bonds (distance) P-C4' energy: -66.751
flat angles C4'-P-C4' energy: -75.536
flat angles P-C4'-P energy: -52.007
tors. eta vs tors. theta energy: -100.340
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -1104.867404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.867404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.873525 (E_RNA)
where:
Base-Base interactions energy: -758.392
where: short stacking energy: -335.834
Base-Backbone interact. energy: 0.657
local terms energy: -348.138850
where:
bonds (distance) C4'-P energy: -55.248
bonds (distance) P-C4' energy: -71.108
flat angles C4'-P-C4' energy: -74.950
flat angles P-C4'-P energy: -46.865
tors. eta vs tors. theta energy: -99.967
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -1026.235577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.235577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.739726 (E_RNA)
where:
Base-Base interactions energy: -697.443
where: short stacking energy: -296.292
Base-Backbone interact. energy: -1.266
local terms energy: -328.031225
where:
bonds (distance) C4'-P energy: -57.792
bonds (distance) P-C4' energy: -68.453
flat angles C4'-P-C4' energy: -71.812
flat angles P-C4'-P energy: -48.142
tors. eta vs tors. theta energy: -81.833
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: 6, replica: 7
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -1024.056224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.056224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.483831 (E_RNA)
where:
Base-Base interactions energy: -705.107
where: short stacking energy: -310.163
Base-Backbone interact. energy: -1.239
local terms energy: -319.137159
where:
bonds (distance) C4'-P energy: -49.905
bonds (distance) P-C4' energy: -69.042
flat angles C4'-P-C4' energy: -65.444
flat angles P-C4'-P energy: -42.035
tors. eta vs tors. theta energy: -92.712
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: 7, replica: 5
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -890.737513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.737513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.594001 (E_RNA)
where:
Base-Base interactions energy: -628.311
where: short stacking energy: -240.653
Base-Backbone interact. energy: -1.668
local terms energy: -261.614730
where:
bonds (distance) C4'-P energy: -54.472
bonds (distance) P-C4' energy: -52.703
flat angles C4'-P-C4' energy: -55.248
flat angles P-C4'-P energy: -34.936
tors. eta vs tors. theta energy: -64.257
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: 8
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -873.253570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.253570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.654383 (E_RNA)
where:
Base-Base interactions energy: -596.090
where: short stacking energy: -250.991
Base-Backbone interact. energy: 2.686
local terms energy: -280.250131
where:
bonds (distance) C4'-P energy: -64.833
bonds (distance) P-C4' energy: -50.398
flat angles C4'-P-C4' energy: -63.149
flat angles P-C4'-P energy: -31.624
tors. eta vs tors. theta energy: -70.247
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -740.318719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.318719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.226789 (E_RNA)
where:
Base-Base interactions energy: -468.215
where: short stacking energy: -188.012
Base-Backbone interact. energy: -1.639
local terms energy: -271.373379
where:
bonds (distance) C4'-P energy: -58.016
bonds (distance) P-C4' energy: -62.932
flat angles C4'-P-C4' energy: -67.512
flat angles P-C4'-P energy: -37.466
tors. eta vs tors. theta energy: -45.448
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: 10, replica: 6
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -728.802895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.802895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.775243 (E_RNA)
where:
Base-Base interactions energy: -472.143
where: short stacking energy: -207.175
Base-Backbone interact. energy: -0.222
local terms energy: -257.410757
where:
bonds (distance) C4'-P energy: -65.045
bonds (distance) P-C4' energy: -64.633
flat angles C4'-P-C4' energy: -47.573
flat angles P-C4'-P energy: -45.301
tors. eta vs tors. theta energy: -34.858
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -1202.056248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.056248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.706027 (E_RNA)
where:
Base-Base interactions energy: -817.425
where: short stacking energy: -344.685
Base-Backbone interact. energy: 0.336
local terms energy: -385.616545
where:
bonds (distance) C4'-P energy: -71.101
bonds (distance) P-C4' energy: -76.853
flat angles C4'-P-C4' energy: -87.005
flat angles P-C4'-P energy: -48.087
tors. eta vs tors. theta energy: -102.571
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -1209.080440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.080440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.580366 (E_RNA)
where:
Base-Base interactions energy: -840.425
where: short stacking energy: -351.940
Base-Backbone interact. energy: -2.558
local terms energy: -366.596934
where:
bonds (distance) C4'-P energy: -61.536
bonds (distance) P-C4' energy: -68.144
flat angles C4'-P-C4' energy: -75.754
flat angles P-C4'-P energy: -56.825
tors. eta vs tors. theta energy: -104.337
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: 10
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -1167.165552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.165552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.687908 (E_RNA)
where:
Base-Base interactions energy: -819.916
where: short stacking energy: -355.252
Base-Backbone interact. energy: -0.966
local terms energy: -346.806252
where:
bonds (distance) C4'-P energy: -61.290
bonds (distance) P-C4' energy: -70.761
flat angles C4'-P-C4' energy: -68.770
flat angles P-C4'-P energy: -49.195
tors. eta vs tors. theta energy: -96.791
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -1119.218648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.218648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.521990 (E_RNA)
where:
Base-Base interactions energy: -756.735
where: short stacking energy: -350.871
Base-Backbone interact. energy: 0.204
local terms energy: -362.991510
where:
bonds (distance) C4'-P energy: -63.058
bonds (distance) P-C4' energy: -70.108
flat angles C4'-P-C4' energy: -74.234
flat angles P-C4'-P energy: -50.036
tors. eta vs tors. theta energy: -105.555
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -1051.380337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.380337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.045114 (E_RNA)
where:
Base-Base interactions energy: -735.394
where: short stacking energy: -325.628
Base-Backbone interact. energy: -0.280
local terms energy: -316.370994
where:
bonds (distance) C4'-P energy: -56.859
bonds (distance) P-C4' energy: -59.720
flat angles C4'-P-C4' energy: -68.387
flat angles P-C4'-P energy: -39.189
tors. eta vs tors. theta energy: -92.215
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -1041.464487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.464487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.802546 (E_RNA)
where:
Base-Base interactions energy: -717.600
where: short stacking energy: -315.555
Base-Backbone interact. energy: -2.533
local terms energy: -321.670249
where:
bonds (distance) C4'-P energy: -59.794
bonds (distance) P-C4' energy: -62.066
flat angles C4'-P-C4' energy: -67.198
flat angles P-C4'-P energy: -43.394
tors. eta vs tors. theta energy: -89.219
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: 7, replica: 5
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -864.936579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.936579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.564555 (E_RNA)
where:
Base-Base interactions energy: -602.014
where: short stacking energy: -256.811
Base-Backbone interact. energy: -1.541
local terms energy: -262.009951
where:
bonds (distance) C4'-P energy: -46.613
bonds (distance) P-C4' energy: -59.988
flat angles C4'-P-C4' energy: -62.738
flat angles P-C4'-P energy: -39.283
tors. eta vs tors. theta energy: -53.388
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: 8, replica: 8
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -863.361471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.361471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.146638 (E_RNA)
where:
Base-Base interactions energy: -580.135
where: short stacking energy: -245.813
Base-Backbone interact. energy: 0.002
local terms energy: -285.013323
where:
bonds (distance) C4'-P energy: -64.157
bonds (distance) P-C4' energy: -55.723
flat angles C4'-P-C4' energy: -67.588
flat angles P-C4'-P energy: -40.358
tors. eta vs tors. theta energy: -57.188
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -743.044114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.044114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.741579 (E_RNA)
where:
Base-Base interactions energy: -478.492
where: short stacking energy: -198.970
Base-Backbone interact. energy: 0.665
local terms energy: -265.915072
where:
bonds (distance) C4'-P energy: -54.998
bonds (distance) P-C4' energy: -58.995
flat angles C4'-P-C4' energy: -71.397
flat angles P-C4'-P energy: -31.463
tors. eta vs tors. theta energy: -49.062
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -736.985377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.985377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.350566 (E_RNA)
where:
Base-Base interactions energy: -496.665
where: short stacking energy: -215.692
Base-Backbone interact. energy: -1.889
local terms energy: -239.796745
where:
bonds (distance) C4'-P energy: -44.772
bonds (distance) P-C4' energy: -44.352
flat angles C4'-P-C4' energy: -61.895
flat angles P-C4'-P energy: -36.154
tors. eta vs tors. theta energy: -52.623
Dist. restrs. and SS energy: 1.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -1210.370444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.370444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.516951 (E_RNA)
where:
Base-Base interactions energy: -841.557
where: short stacking energy: -369.425
Base-Backbone interact. energy: 0.568
local terms energy: -369.528024
where:
bonds (distance) C4'-P energy: -67.042
bonds (distance) P-C4' energy: -69.117
flat angles C4'-P-C4' energy: -81.275
flat angles P-C4'-P energy: -50.327
tors. eta vs tors. theta energy: -101.766
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -1226.781619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.781619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.325865 (E_RNA)
where:
Base-Base interactions energy: -860.154
where: short stacking energy: -374.799
Base-Backbone interact. energy: -1.125
local terms energy: -366.046891
where:
bonds (distance) C4'-P energy: -65.082
bonds (distance) P-C4' energy: -65.102
flat angles C4'-P-C4' energy: -80.045
flat angles P-C4'-P energy: -44.552
tors. eta vs tors. theta energy: -111.266
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: 3, replica: 10
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -1165.642509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.642509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.465466 (E_RNA)
where:
Base-Base interactions energy: -810.670
where: short stacking energy: -357.284
Base-Backbone interact. energy: 2.436
local terms energy: -358.230953
where:
bonds (distance) C4'-P energy: -69.506
bonds (distance) P-C4' energy: -67.066
flat angles C4'-P-C4' energy: -80.636
flat angles P-C4'-P energy: -49.158
tors. eta vs tors. theta energy: -91.865
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: 3
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -1074.814700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.814700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.481601 (E_RNA)
where:
Base-Base interactions energy: -718.214
where: short stacking energy: -351.769
Base-Backbone interact. energy: -0.606
local terms energy: -356.661185
where:
bonds (distance) C4'-P energy: -60.193
bonds (distance) P-C4' energy: -68.904
flat angles C4'-P-C4' energy: -68.628
flat angles P-C4'-P energy: -51.887
tors. eta vs tors. theta energy: -107.049
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -1042.054716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.054716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.957790 (E_RNA)
where:
Base-Base interactions energy: -703.220
where: short stacking energy: -298.629
Base-Backbone interact. energy: -0.608
local terms energy: -339.129403
where:
bonds (distance) C4'-P energy: -61.821
bonds (distance) P-C4' energy: -67.196
flat angles C4'-P-C4' energy: -68.998
flat angles P-C4'-P energy: -51.948
tors. eta vs tors. theta energy: -89.166
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -1047.613823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.613823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.616925 (E_RNA)
where:
Base-Base interactions energy: -725.216
where: short stacking energy: -297.482
Base-Backbone interact. energy: -1.123
local terms energy: -322.277962
where:
bonds (distance) C4'-P energy: -55.337
bonds (distance) P-C4' energy: -61.202
flat angles C4'-P-C4' energy: -70.673
flat angles P-C4'-P energy: -45.824
tors. eta vs tors. theta energy: -89.242
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -895.957187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.957187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.840818 (E_RNA)
where:
Base-Base interactions energy: -599.030
where: short stacking energy: -259.057
Base-Backbone interact. energy: -2.708
local terms energy: -295.102529
where:
bonds (distance) C4'-P energy: -66.708
bonds (distance) P-C4' energy: -55.783
flat angles C4'-P-C4' energy: -70.818
flat angles P-C4'-P energy: -44.985
tors. eta vs tors. theta energy: -56.810
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: 8, replica: 8
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -839.350748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.350748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.827912 (E_RNA)
where:
Base-Base interactions energy: -575.920
where: short stacking energy: -248.134
Base-Backbone interact. energy: 2.594
local terms energy: -267.501818
where:
bonds (distance) C4'-P energy: -55.680
bonds (distance) P-C4' energy: -59.319
flat angles C4'-P-C4' energy: -63.550
flat angles P-C4'-P energy: -44.683
tors. eta vs tors. theta energy: -44.269
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: 9, replica: 6
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -781.479621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.479621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.853067 (E_RNA)
where:
Base-Base interactions energy: -519.285
where: short stacking energy: -208.638
Base-Backbone interact. energy: 4.227
local terms energy: -266.795159
where:
bonds (distance) C4'-P energy: -61.735
bonds (distance) P-C4' energy: -61.740
flat angles C4'-P-C4' energy: -51.888
flat angles P-C4'-P energy: -37.623
tors. eta vs tors. theta energy: -53.808
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -764.811162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.811162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.601882 (E_RNA)
where:
Base-Base interactions energy: -502.746
where: short stacking energy: -217.443
Base-Backbone interact. energy: 0.183
local terms energy: -264.038325
where:
bonds (distance) C4'-P energy: -48.108
bonds (distance) P-C4' energy: -65.245
flat angles C4'-P-C4' energy: -63.877
flat angles P-C4'-P energy: -40.043
tors. eta vs tors. theta energy: -46.766
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: 1, replica: 9
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -1224.160859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.160859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.859834 (E_RNA)
where:
Base-Base interactions energy: -853.331
where: short stacking energy: -373.995
Base-Backbone interact. energy: -0.846
local terms energy: -370.682829
where:
bonds (distance) C4'-P energy: -70.136
bonds (distance) P-C4' energy: -64.984
flat angles C4'-P-C4' energy: -78.680
flat angles P-C4'-P energy: -55.101
tors. eta vs tors. theta energy: -101.782
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: 2, replica: 4
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -1175.951443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.951443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.222860 (E_RNA)
where:
Base-Base interactions energy: -827.478
where: short stacking energy: -352.176
Base-Backbone interact. energy: -2.000
local terms energy: -346.744588
where:
bonds (distance) C4'-P energy: -65.000
bonds (distance) P-C4' energy: -69.791
flat angles C4'-P-C4' energy: -78.394
flat angles P-C4'-P energy: -39.024
tors. eta vs tors. theta energy: -94.536
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -1167.636842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.636842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.102062 (E_RNA)
where:
Base-Base interactions energy: -809.264
where: short stacking energy: -360.867
Base-Backbone interact. energy: 0.479
local terms energy: -359.317125
where:
bonds (distance) C4'-P energy: -61.484
bonds (distance) P-C4' energy: -65.927
flat angles C4'-P-C4' energy: -78.181
flat angles P-C4'-P energy: -49.801
tors. eta vs tors. theta energy: -103.925
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: 4, replica: 3
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -1088.487463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.487463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.146800 (E_RNA)
where:
Base-Base interactions energy: -719.591
where: short stacking energy: -320.850
Base-Backbone interact. energy: -0.458
local terms energy: -369.097769
where:
bonds (distance) C4'-P energy: -58.549
bonds (distance) P-C4' energy: -67.680
flat angles C4'-P-C4' energy: -75.645
flat angles P-C4'-P energy: -58.921
tors. eta vs tors. theta energy: -108.303
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: 5, replica: 2
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -1003.867579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.867579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.844949 (E_RNA)
where:
Base-Base interactions energy: -683.315
where: short stacking energy: -276.997
Base-Backbone interact. energy: 1.929
local terms energy: -323.459757
where:
bonds (distance) C4'-P energy: -65.178
bonds (distance) P-C4' energy: -70.734
flat angles C4'-P-C4' energy: -68.158
flat angles P-C4'-P energy: -45.743
tors. eta vs tors. theta energy: -73.646
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: 6, replica: 7
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -1030.751845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.751845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.207138 (E_RNA)
where:
Base-Base interactions energy: -733.119
where: short stacking energy: -305.730
Base-Backbone interact. energy: -0.109
local terms energy: -297.979495
where:
bonds (distance) C4'-P energy: -54.077
bonds (distance) P-C4' energy: -45.885
flat angles C4'-P-C4' energy: -66.996
flat angles P-C4'-P energy: -47.807
tors. eta vs tors. theta energy: -83.215
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -890.286095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.286095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.763739 (E_RNA)
where:
Base-Base interactions energy: -609.464
where: short stacking energy: -275.895
Base-Backbone interact. energy: -0.387
local terms energy: -280.912560
where:
bonds (distance) C4'-P energy: -54.123
bonds (distance) P-C4' energy: -61.875
flat angles C4'-P-C4' energy: -57.360
flat angles P-C4'-P energy: -43.617
tors. eta vs tors. theta energy: -63.937
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -831.856729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.856729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.538364 (E_RNA)
where:
Base-Base interactions energy: -567.175
where: short stacking energy: -240.166
Base-Backbone interact. energy: 1.540
local terms energy: -267.902700
where:
bonds (distance) C4'-P energy: -65.403
bonds (distance) P-C4' energy: -63.077
flat angles C4'-P-C4' energy: -62.541
flat angles P-C4'-P energy: -27.179
tors. eta vs tors. theta energy: -49.702
Dist. restrs. and SS energy: 1.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -780.275600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.275600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.059158 (E_RNA)
where:
Base-Base interactions energy: -529.388
where: short stacking energy: -208.333
Base-Backbone interact. energy: -1.491
local terms energy: -250.179411
where:
bonds (distance) C4'-P energy: -52.661
bonds (distance) P-C4' energy: -49.406
flat angles C4'-P-C4' energy: -61.379
flat angles P-C4'-P energy: -44.002
tors. eta vs tors. theta energy: -42.733
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: 10, replica: 1
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -729.211393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.211393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.398854 (E_RNA)
where:
Base-Base interactions energy: -498.210
where: short stacking energy: -206.561
Base-Backbone interact. energy: 3.028
local terms energy: -235.216782
where:
bonds (distance) C4'-P energy: -63.851
bonds (distance) P-C4' energy: -48.057
flat angles C4'-P-C4' energy: -49.917
flat angles P-C4'-P energy: -35.083
tors. eta vs tors. theta energy: -38.309
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -1238.876050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.876050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.191761 (E_RNA)
where:
Base-Base interactions energy: -850.359
where: short stacking energy: -354.731
Base-Backbone interact. energy: -0.262
local terms energy: -388.570671
where:
bonds (distance) C4'-P energy: -69.967
bonds (distance) P-C4' energy: -76.952
flat angles C4'-P-C4' energy: -82.727
flat angles P-C4'-P energy: -50.420
tors. eta vs tors. theta energy: -108.504
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: 10
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -1205.379611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.379611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.675504 (E_RNA)
where:
Base-Base interactions energy: -829.124
where: short stacking energy: -348.809
Base-Backbone interact. energy: -1.451
local terms energy: -375.100745
where:
bonds (distance) C4'-P energy: -64.453
bonds (distance) P-C4' energy: -68.974
flat angles C4'-P-C4' energy: -85.279
flat angles P-C4'-P energy: -54.570
tors. eta vs tors. theta energy: -101.824
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -1156.913205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.913205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.679351 (E_RNA)
where:
Base-Base interactions energy: -817.960
where: short stacking energy: -346.421
Base-Backbone interact. energy: -1.107
local terms energy: -338.611893
where:
bonds (distance) C4'-P energy: -68.642
bonds (distance) P-C4' energy: -67.606
flat angles C4'-P-C4' energy: -75.548
flat angles P-C4'-P energy: -30.539
tors. eta vs tors. theta energy: -96.277
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: 4, replica: 3
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -1087.334413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.334413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.017759 (E_RNA)
where:
Base-Base interactions energy: -752.648
where: short stacking energy: -346.201
Base-Backbone interact. energy: -0.889
local terms energy: -335.480361
where:
bonds (distance) C4'-P energy: -57.134
bonds (distance) P-C4' energy: -58.440
flat angles C4'-P-C4' energy: -69.667
flat angles P-C4'-P energy: -47.444
tors. eta vs tors. theta energy: -102.795
Dist. restrs. and SS energy: 1.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -1009.633895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.633895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.119512 (E_RNA)
where:
Base-Base interactions energy: -680.817
where: short stacking energy: -283.164
Base-Backbone interact. energy: 1.240
local terms energy: -330.542096
where:
bonds (distance) C4'-P energy: -68.252
bonds (distance) P-C4' energy: -69.559
flat angles C4'-P-C4' energy: -68.635
flat angles P-C4'-P energy: -53.746
tors. eta vs tors. theta energy: -70.350
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -1003.588278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.588278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.774424 (E_RNA)
where:
Base-Base interactions energy: -684.025
where: short stacking energy: -281.086
Base-Backbone interact. energy: -0.754
local terms energy: -319.995481
where:
bonds (distance) C4'-P energy: -53.832
bonds (distance) P-C4' energy: -67.765
flat angles C4'-P-C4' energy: -72.993
flat angles P-C4'-P energy: -41.874
tors. eta vs tors. theta energy: -83.531
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -864.898976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.898976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.457783 (E_RNA)
where:
Base-Base interactions energy: -578.288
where: short stacking energy: -257.794
Base-Backbone interact. energy: -2.330
local terms energy: -284.839815
where:
bonds (distance) C4'-P energy: -52.628
bonds (distance) P-C4' energy: -57.194
flat angles C4'-P-C4' energy: -65.465
flat angles P-C4'-P energy: -45.380
tors. eta vs tors. theta energy: -64.173
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -860.801008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.801008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.600007 (E_RNA)
where:
Base-Base interactions energy: -578.372
where: short stacking energy: -252.644
Base-Backbone interact. energy: -2.705
local terms energy: -280.523114
where:
bonds (distance) C4'-P energy: -65.431
bonds (distance) P-C4' energy: -55.656
flat angles C4'-P-C4' energy: -54.922
flat angles P-C4'-P energy: -42.359
tors. eta vs tors. theta energy: -62.155
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: 9, replica: 6
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -755.630378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.630378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.399204 (E_RNA)
where:
Base-Base interactions energy: -508.449
where: short stacking energy: -209.958
Base-Backbone interact. energy: -0.421
local terms energy: -250.528998
where:
bonds (distance) C4'-P energy: -51.113
bonds (distance) P-C4' energy: -65.383
flat angles C4'-P-C4' energy: -54.909
flat angles P-C4'-P energy: -39.027
tors. eta vs tors. theta energy: -40.097
Dist. restrs. and SS energy: 3.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -742.847896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.847896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.000323 (E_RNA)
where:
Base-Base interactions energy: -499.128
where: short stacking energy: -198.539
Base-Backbone interact. energy: 2.456
local terms energy: -247.328453
where:
bonds (distance) C4'-P energy: -40.511
bonds (distance) P-C4' energy: -60.004
flat angles C4'-P-C4' energy: -54.758
flat angles P-C4'-P energy: -45.074
tors. eta vs tors. theta energy: -46.981
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -1238.436900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.436900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.884001 (E_RNA)
where:
Base-Base interactions energy: -857.804
where: short stacking energy: -367.613
Base-Backbone interact. energy: -1.362
local terms energy: -379.718233
where:
bonds (distance) C4'-P energy: -72.399
bonds (distance) P-C4' energy: -72.998
flat angles C4'-P-C4' energy: -83.064
flat angles P-C4'-P energy: -49.472
tors. eta vs tors. theta energy: -101.785
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -1215.139186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.139186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.374536 (E_RNA)
where:
Base-Base interactions energy: -836.049
where: short stacking energy: -349.470
Base-Backbone interact. energy: -2.934
local terms energy: -376.391062
where:
bonds (distance) C4'-P energy: -76.426
bonds (distance) P-C4' energy: -68.130
flat angles C4'-P-C4' energy: -80.914
flat angles P-C4'-P energy: -49.836
tors. eta vs tors. theta energy: -101.086
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -1135.204926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.204926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.855803 (E_RNA)
where:
Base-Base interactions energy: -783.493
where: short stacking energy: -365.061
Base-Backbone interact. energy: 0.495
local terms energy: -352.858655
where:
bonds (distance) C4'-P energy: -53.275
bonds (distance) P-C4' energy: -61.679
flat angles C4'-P-C4' energy: -79.215
flat angles P-C4'-P energy: -49.002
tors. eta vs tors. theta energy: -109.688
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -1141.934500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.934500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.846693 (E_RNA)
where:
Base-Base interactions energy: -802.367
where: short stacking energy: -343.495
Base-Backbone interact. energy: 0.177
local terms energy: -340.657218
where:
bonds (distance) C4'-P energy: -66.915
bonds (distance) P-C4' energy: -61.329
flat angles C4'-P-C4' energy: -78.275
flat angles P-C4'-P energy: -35.941
tors. eta vs tors. theta energy: -98.198
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: 5, replica: 2
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -1027.884617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.884617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.752807 (E_RNA)
where:
Base-Base interactions energy: -700.532
where: short stacking energy: -283.539
Base-Backbone interact. energy: 0.367
local terms energy: -328.587538
where:
bonds (distance) C4'-P energy: -59.490
bonds (distance) P-C4' energy: -67.957
flat angles C4'-P-C4' energy: -70.648
flat angles P-C4'-P energy: -47.068
tors. eta vs tors. theta energy: -83.424
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: 6, replica: 7
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -990.155859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.155859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.863338 (E_RNA)
where:
Base-Base interactions energy: -688.718
where: short stacking energy: -287.992
Base-Backbone interact. energy: 2.060
local terms energy: -304.205532
where:
bonds (distance) C4'-P energy: -63.134
bonds (distance) P-C4' energy: -63.067
flat angles C4'-P-C4' energy: -67.580
flat angles P-C4'-P energy: -35.346
tors. eta vs tors. theta energy: -75.078
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: 7, replica: 8
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -849.733897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.733897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.222248 (E_RNA)
where:
Base-Base interactions energy: -566.480
where: short stacking energy: -234.189
Base-Backbone interact. energy: -1.964
local terms energy: -281.777918
where:
bonds (distance) C4'-P energy: -66.509
bonds (distance) P-C4' energy: -54.825
flat angles C4'-P-C4' energy: -66.527
flat angles P-C4'-P energy: -41.387
tors. eta vs tors. theta energy: -52.530
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: 8, replica: 5
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -878.837554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.837554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.033263 (E_RNA)
where:
Base-Base interactions energy: -580.921
where: short stacking energy: -247.897
Base-Backbone interact. energy: -0.565
local terms energy: -300.547558
where:
bonds (distance) C4'-P energy: -64.492
bonds (distance) P-C4' energy: -67.418
flat angles C4'-P-C4' energy: -63.839
flat angles P-C4'-P energy: -43.863
tors. eta vs tors. theta energy: -60.936
Dist. restrs. and SS energy: 3.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -758.254591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.254591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.489309 (E_RNA)
where:
Base-Base interactions energy: -521.808
where: short stacking energy: -213.005
Base-Backbone interact. energy: -0.360
local terms energy: -236.321753
where:
bonds (distance) C4'-P energy: -44.468
bonds (distance) P-C4' energy: -57.564
flat angles C4'-P-C4' energy: -57.169
flat angles P-C4'-P energy: -33.464
tors. eta vs tors. theta energy: -43.656
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: 10, replica: 6
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -778.676992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.676992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.259019 (E_RNA)
where:
Base-Base interactions energy: -546.309
where: short stacking energy: -214.410
Base-Backbone interact. energy: -1.301
local terms energy: -231.648369
where:
bonds (distance) C4'-P energy: -57.903
bonds (distance) P-C4' energy: -45.879
flat angles C4'-P-C4' energy: -61.806
flat angles P-C4'-P energy: -17.763
tors. eta vs tors. theta energy: -48.297
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: 1, replica: 10
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -1229.418144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.418144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.710922 (E_RNA)
where:
Base-Base interactions energy: -872.121
where: short stacking energy: -373.082
Base-Backbone interact. energy: -1.810
local terms energy: -355.779252
where:
bonds (distance) C4'-P energy: -55.511
bonds (distance) P-C4' energy: -62.218
flat angles C4'-P-C4' energy: -79.250
flat angles P-C4'-P energy: -54.003
tors. eta vs tors. theta energy: -104.797
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -1215.407382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.407382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.385882 (E_RNA)
where:
Base-Base interactions energy: -841.364
where: short stacking energy: -356.951
Base-Backbone interact. energy: -2.818
local terms energy: -372.203486
where:
bonds (distance) C4'-P energy: -69.742
bonds (distance) P-C4' energy: -69.665
flat angles C4'-P-C4' energy: -77.718
flat angles P-C4'-P energy: -50.986
tors. eta vs tors. theta energy: -104.092
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: 3, replica: 3
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -1126.562693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.562693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.178616 (E_RNA)
where:
Base-Base interactions energy: -773.647
where: short stacking energy: -350.180
Base-Backbone interact. energy: -0.354
local terms energy: -353.178077
where:
bonds (distance) C4'-P energy: -64.377
bonds (distance) P-C4' energy: -62.096
flat angles C4'-P-C4' energy: -77.368
flat angles P-C4'-P energy: -44.550
tors. eta vs tors. theta energy: -104.786
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -1108.047341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.047341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.700410 (E_RNA)
where:
Base-Base interactions energy: -765.922
where: short stacking energy: -328.403
Base-Backbone interact. energy: -0.647
local terms energy: -342.131372
where:
bonds (distance) C4'-P energy: -74.027
bonds (distance) P-C4' energy: -53.538
flat angles C4'-P-C4' energy: -65.890
flat angles P-C4'-P energy: -45.404
tors. eta vs tors. theta energy: -103.273
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -1018.166704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.166704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.214802 (E_RNA)
where:
Base-Base interactions energy: -695.951
where: short stacking energy: -299.103
Base-Backbone interact. energy: 1.693
local terms energy: -325.957474
where:
bonds (distance) C4'-P energy: -60.810
bonds (distance) P-C4' energy: -65.065
flat angles C4'-P-C4' energy: -72.802
flat angles P-C4'-P energy: -42.970
tors. eta vs tors. theta energy: -84.311
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: 7
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -1027.202670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.202670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.542276 (E_RNA)
where:
Base-Base interactions energy: -721.828
where: short stacking energy: -297.870
Base-Backbone interact. energy: -1.302
local terms energy: -304.412227
where:
bonds (distance) C4'-P energy: -62.414
bonds (distance) P-C4' energy: -53.863
flat angles C4'-P-C4' energy: -70.780
flat angles P-C4'-P energy: -38.284
tors. eta vs tors. theta energy: -79.071
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -854.098144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.098144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.492866 (E_RNA)
where:
Base-Base interactions energy: -590.489
where: short stacking energy: -247.570
Base-Backbone interact. energy: 0.941
local terms energy: -264.945390
where:
bonds (distance) C4'-P energy: -56.087
bonds (distance) P-C4' energy: -68.539
flat angles C4'-P-C4' energy: -50.466
flat angles P-C4'-P energy: -35.930
tors. eta vs tors. theta energy: -53.924
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: 8, replica: 5
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -818.801422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.801422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.291699 (E_RNA)
where:
Base-Base interactions energy: -554.517
where: short stacking energy: -228.703
Base-Backbone interact. energy: -2.549
local terms energy: -262.225658
where:
bonds (distance) C4'-P energy: -46.096
bonds (distance) P-C4' energy: -52.556
flat angles C4'-P-C4' energy: -64.105
flat angles P-C4'-P energy: -40.076
tors. eta vs tors. theta energy: -59.392
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: 9, replica: 1
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -766.998849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.998849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.381624 (E_RNA)
where:
Base-Base interactions energy: -521.821
where: short stacking energy: -197.869
Base-Backbone interact. energy: 10.066
local terms energy: -256.627368
where:
bonds (distance) C4'-P energy: -47.135
bonds (distance) P-C4' energy: -67.972
flat angles C4'-P-C4' energy: -68.578
flat angles P-C4'-P energy: -28.877
tors. eta vs tors. theta energy: -44.066
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: 10, replica: 6
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -732.317220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.317220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.779575 (E_RNA)
where:
Base-Base interactions energy: -496.270
where: short stacking energy: -228.129
Base-Backbone interact. energy: 0.814
local terms energy: -240.323260
where:
bonds (distance) C4'-P energy: -34.643
bonds (distance) P-C4' energy: -63.272
flat angles C4'-P-C4' energy: -62.071
flat angles P-C4'-P energy: -29.140
tors. eta vs tors. theta energy: -51.197
Dist. restrs. and SS energy: 3.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -1237.533578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.533578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.015103 (E_RNA)
where:
Base-Base interactions energy: -856.409
where: short stacking energy: -364.593
Base-Backbone interact. energy: -2.941
local terms energy: -378.664793
where:
bonds (distance) C4'-P energy: -71.086
bonds (distance) P-C4' energy: -71.976
flat angles C4'-P-C4' energy: -77.805
flat angles P-C4'-P energy: -50.909
tors. eta vs tors. theta energy: -106.888
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: 2, replica: 10
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -1215.718588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.718588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.065413 (E_RNA)
where:
Base-Base interactions energy: -862.471
where: short stacking energy: -370.373
Base-Backbone interact. energy: -2.195
local terms energy: -351.398810
where:
bonds (distance) C4'-P energy: -61.940
bonds (distance) P-C4' energy: -65.892
flat angles C4'-P-C4' energy: -74.992
flat angles P-C4'-P energy: -48.559
tors. eta vs tors. theta energy: -100.017
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -1147.902890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.902890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.194530 (E_RNA)
where:
Base-Base interactions energy: -787.301
where: short stacking energy: -331.541
Base-Backbone interact. energy: 0.725
local terms energy: -361.618385
where:
bonds (distance) C4'-P energy: -64.902
bonds (distance) P-C4' energy: -70.516
flat angles C4'-P-C4' energy: -73.998
flat angles P-C4'-P energy: -57.920
tors. eta vs tors. theta energy: -94.282
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -1107.307084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.307084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.011914 (E_RNA)
where:
Base-Base interactions energy: -749.554
where: short stacking energy: -333.909
Base-Backbone interact. energy: 0.849
local terms energy: -359.306901
where:
bonds (distance) C4'-P energy: -65.650
bonds (distance) P-C4' energy: -67.634
flat angles C4'-P-C4' energy: -76.470
flat angles P-C4'-P energy: -52.199
tors. eta vs tors. theta energy: -97.354
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: 5, replica: 7
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -1023.635449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.635449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.699291 (E_RNA)
where:
Base-Base interactions energy: -715.269
where: short stacking energy: -291.864
Base-Backbone interact. energy: -0.065
local terms energy: -308.365523
where:
bonds (distance) C4'-P energy: -60.546
bonds (distance) P-C4' energy: -56.930
flat angles C4'-P-C4' energy: -66.789
flat angles P-C4'-P energy: -40.247
tors. eta vs tors. theta energy: -83.854
Dist. restrs. and SS energy: 0.064 (S_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: 336
Temperature: 1.150000
Total energy: -991.861131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.861131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.950490 (E_RNA)
where:
Base-Base interactions energy: -668.714
where: short stacking energy: -289.043
Base-Backbone interact. energy: -0.084
local terms energy: -324.153154
where:
bonds (distance) C4'-P energy: -70.938
bonds (distance) P-C4' energy: -56.966
flat angles C4'-P-C4' energy: -69.660
flat angles P-C4'-P energy: -50.473
tors. eta vs tors. theta energy: -76.117
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -864.723190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.723190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.152019 (E_RNA)
where:
Base-Base interactions energy: -574.187
where: short stacking energy: -234.727
Base-Backbone interact. energy: -0.524
local terms energy: -290.440965
where:
bonds (distance) C4'-P energy: -71.241
bonds (distance) P-C4' energy: -56.640
flat angles C4'-P-C4' energy: -56.578
flat angles P-C4'-P energy: -52.716
tors. eta vs tors. theta energy: -53.267
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -855.624681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.624681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.652193 (E_RNA)
where:
Base-Base interactions energy: -588.642
where: short stacking energy: -257.340
Base-Backbone interact. energy: 0.579
local terms energy: -268.589165
where:
bonds (distance) C4'-P energy: -65.653
bonds (distance) P-C4' energy: -49.129
flat angles C4'-P-C4' energy: -65.224
flat angles P-C4'-P energy: -33.922
tors. eta vs tors. theta energy: -54.661
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: 9, replica: 1
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -727.626907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.626907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.360943 (E_RNA)
where:
Base-Base interactions energy: -481.283
where: short stacking energy: -215.241
Base-Backbone interact. energy: -1.875
local terms energy: -245.203362
where:
bonds (distance) C4'-P energy: -42.852
bonds (distance) P-C4' energy: -68.005
flat angles C4'-P-C4' energy: -54.975
flat angles P-C4'-P energy: -42.331
tors. eta vs tors. theta energy: -37.040
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -719.100016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.100016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.772503 (E_RNA)
where:
Base-Base interactions energy: -475.001
where: short stacking energy: -198.936
Base-Backbone interact. energy: 0.301
local terms energy: -245.073029
where:
bonds (distance) C4'-P energy: -53.433
bonds (distance) P-C4' energy: -53.430
flat angles C4'-P-C4' energy: -48.844
flat angles P-C4'-P energy: -43.592
tors. eta vs tors. theta energy: -45.774
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -1240.163793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.163793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.420769 (E_RNA)
where:
Base-Base interactions energy: -853.141
where: short stacking energy: -359.225
Base-Backbone interact. energy: -0.680
local terms energy: -386.599058
where:
bonds (distance) C4'-P energy: -65.979
bonds (distance) P-C4' energy: -72.909
flat angles C4'-P-C4' energy: -78.960
flat angles P-C4'-P energy: -60.048
tors. eta vs tors. theta energy: -108.704
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: 2, replica: 4
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -1200.517820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.517820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.609088 (E_RNA)
where:
Base-Base interactions energy: -837.301
where: short stacking energy: -368.144
Base-Backbone interact. energy: 0.506
local terms energy: -363.814625
where:
bonds (distance) C4'-P energy: -69.016
bonds (distance) P-C4' energy: -74.172
flat angles C4'-P-C4' energy: -75.645
flat angles P-C4'-P energy: -35.383
tors. eta vs tors. theta energy: -109.599
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -1200.397354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.397354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.814507 (E_RNA)
where:
Base-Base interactions energy: -833.583
where: short stacking energy: -346.430
Base-Backbone interact. energy: 0.239
local terms energy: -367.471119
where:
bonds (distance) C4'-P energy: -64.272
bonds (distance) P-C4' energy: -65.852
flat angles C4'-P-C4' energy: -79.230
flat angles P-C4'-P energy: -57.087
tors. eta vs tors. theta energy: -101.030
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: 4, replica: 3
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -1114.037493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.037493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.454082 (E_RNA)
where:
Base-Base interactions energy: -759.806
where: short stacking energy: -337.662
Base-Backbone interact. energy: -0.497
local terms energy: -354.151036
where:
bonds (distance) C4'-P energy: -69.396
bonds (distance) P-C4' energy: -57.377
flat angles C4'-P-C4' energy: -74.585
flat angles P-C4'-P energy: -52.708
tors. eta vs tors. theta energy: -100.085
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: 5, replica: 7
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -1040.856309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.856309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.812855 (E_RNA)
where:
Base-Base interactions energy: -731.314
where: short stacking energy: -290.199
Base-Backbone interact. energy: -0.421
local terms energy: -310.077208
where:
bonds (distance) C4'-P energy: -62.408
bonds (distance) P-C4' energy: -69.374
flat angles C4'-P-C4' energy: -62.725
flat angles P-C4'-P energy: -37.698
tors. eta vs tors. theta energy: -77.873
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: 6, replica: 2
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -996.323219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.323219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.239483 (E_RNA)
where:
Base-Base interactions energy: -671.522
where: short stacking energy: -300.625
Base-Backbone interact. energy: 0.551
local terms energy: -326.268545
where:
bonds (distance) C4'-P energy: -62.906
bonds (distance) P-C4' energy: -64.622
flat angles C4'-P-C4' energy: -71.997
flat angles P-C4'-P energy: -33.388
tors. eta vs tors. theta energy: -93.357
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: 8
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -853.374154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.374154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.694787 (E_RNA)
where:
Base-Base interactions energy: -586.202
where: short stacking energy: -242.148
Base-Backbone interact. energy: 0.355
local terms energy: -267.848153
where:
bonds (distance) C4'-P energy: -54.806
bonds (distance) P-C4' energy: -58.789
flat angles C4'-P-C4' energy: -60.567
flat angles P-C4'-P energy: -36.886
tors. eta vs tors. theta energy: -56.800
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -886.459972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.459972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.663818 (E_RNA)
where:
Base-Base interactions energy: -622.098
where: short stacking energy: -249.938
Base-Backbone interact. energy: 0.384
local terms energy: -265.949136
where:
bonds (distance) C4'-P energy: -48.320
bonds (distance) P-C4' energy: -59.386
flat angles C4'-P-C4' energy: -57.275
flat angles P-C4'-P energy: -36.383
tors. eta vs tors. theta energy: -64.585
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -741.568441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.568441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.390221 (E_RNA)
where:
Base-Base interactions energy: -489.818
where: short stacking energy: -214.240
Base-Backbone interact. energy: -2.492
local terms energy: -250.079908
where:
bonds (distance) C4'-P energy: -53.042
bonds (distance) P-C4' energy: -65.334
flat angles C4'-P-C4' energy: -50.882
flat angles P-C4'-P energy: -36.000
tors. eta vs tors. theta energy: -44.823
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: 10, replica: 6
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -780.681280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.681280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.525538 (E_RNA)
where:
Base-Base interactions energy: -537.433
where: short stacking energy: -235.118
Base-Backbone interact. energy: 1.973
local terms energy: -247.065586
where:
bonds (distance) C4'-P energy: -45.645
bonds (distance) P-C4' energy: -55.491
flat angles C4'-P-C4' energy: -54.536
flat angles P-C4'-P energy: -35.114
tors. eta vs tors. theta energy: -56.280
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: 1, replica: 4
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -1214.111162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.111162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.427448 (E_RNA)
where:
Base-Base interactions energy: -841.078
where: short stacking energy: -364.422
Base-Backbone interact. energy: -1.990
local terms energy: -371.358837
where:
bonds (distance) C4'-P energy: -71.209
bonds (distance) P-C4' energy: -75.351
flat angles C4'-P-C4' energy: -80.095
flat angles P-C4'-P energy: -44.526
tors. eta vs tors. theta energy: -100.177
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: 9
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -1223.277349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.277349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.637346 (E_RNA)
where:
Base-Base interactions energy: -847.736
where: short stacking energy: -354.163
Base-Backbone interact. energy: -1.499
local terms energy: -374.401839
where:
bonds (distance) C4'-P energy: -66.167
bonds (distance) P-C4' energy: -77.646
flat angles C4'-P-C4' energy: -76.825
flat angles P-C4'-P energy: -56.185
tors. eta vs tors. theta energy: -97.579
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: 10
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -1185.717424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.717424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.487071 (E_RNA)
where:
Base-Base interactions energy: -828.017
where: short stacking energy: -347.596
Base-Backbone interact. energy: -0.407
local terms energy: -359.063240
where:
bonds (distance) C4'-P energy: -62.932
bonds (distance) P-C4' energy: -63.807
flat angles C4'-P-C4' energy: -80.663
flat angles P-C4'-P energy: -51.915
tors. eta vs tors. theta energy: -99.746
Dist. restrs. and SS energy: 1.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -1109.881240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.881240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.405952 (E_RNA)
where:
Base-Base interactions energy: -759.752
where: short stacking energy: -345.760
Base-Backbone interact. energy: 0.808
local terms energy: -351.462434
where:
bonds (distance) C4'-P energy: -57.613
bonds (distance) P-C4' energy: -66.248
flat angles C4'-P-C4' energy: -78.050
flat angles P-C4'-P energy: -49.128
tors. eta vs tors. theta energy: -100.423
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -1081.119038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.119038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.148587 (E_RNA)
where:
Base-Base interactions energy: -764.909
where: short stacking energy: -315.527
Base-Backbone interact. energy: -1.434
local terms energy: -315.806167
where:
bonds (distance) C4'-P energy: -53.158
bonds (distance) P-C4' energy: -52.813
flat angles C4'-P-C4' energy: -65.105
flat angles P-C4'-P energy: -51.260
tors. eta vs tors. theta energy: -93.471
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: 6, replica: 2
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -954.640560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.640560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.762382 (E_RNA)
where:
Base-Base interactions energy: -644.447
where: short stacking energy: -308.515
Base-Backbone interact. energy: -0.782
local terms energy: -310.532785
where:
bonds (distance) C4'-P energy: -61.816
bonds (distance) P-C4' energy: -63.457
flat angles C4'-P-C4' energy: -68.083
flat angles P-C4'-P energy: -43.704
tors. eta vs tors. theta energy: -73.473
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -878.778306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.778306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.800524 (E_RNA)
where:
Base-Base interactions energy: -587.398
where: short stacking energy: -244.995
Base-Backbone interact. energy: -1.231
local terms energy: -291.171710
where:
bonds (distance) C4'-P energy: -65.884
bonds (distance) P-C4' energy: -59.643
flat angles C4'-P-C4' energy: -59.448
flat angles P-C4'-P energy: -40.809
tors. eta vs tors. theta energy: -65.387
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -841.904930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.904930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.402807 (E_RNA)
where:
Base-Base interactions energy: -581.382
where: short stacking energy: -247.579
Base-Backbone interact. energy: -1.247
local terms energy: -259.773786
where:
bonds (distance) C4'-P energy: -51.158
bonds (distance) P-C4' energy: -65.733
flat angles C4'-P-C4' energy: -60.676
flat angles P-C4'-P energy: -25.284
tors. eta vs tors. theta energy: -56.923
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -801.412541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.412541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.338519 (E_RNA)
where:
Base-Base interactions energy: -518.640
where: short stacking energy: -225.247
Base-Backbone interact. energy: -0.967
local terms energy: -282.731236
where:
bonds (distance) C4'-P energy: -56.402
bonds (distance) P-C4' energy: -64.837
flat angles C4'-P-C4' energy: -65.389
flat angles P-C4'-P energy: -35.534
tors. eta vs tors. theta energy: -60.569
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -774.979165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.979165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.112277 (E_RNA)
where:
Base-Base interactions energy: -511.911
where: short stacking energy: -209.391
Base-Backbone interact. energy: -2.644
local terms energy: -261.556774
where:
bonds (distance) C4'-P energy: -64.956
bonds (distance) P-C4' energy: -50.548
flat angles C4'-P-C4' energy: -47.314
flat angles P-C4'-P energy: -41.106
tors. eta vs tors. theta energy: -57.634
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -1240.401582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.401582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.574007 (E_RNA)
where:
Base-Base interactions energy: -859.827
where: short stacking energy: -377.003
Base-Backbone interact. energy: -2.768
local terms energy: -377.978548
where:
bonds (distance) C4'-P energy: -78.380
bonds (distance) P-C4' energy: -67.229
flat angles C4'-P-C4' energy: -83.034
flat angles P-C4'-P energy: -49.328
tors. eta vs tors. theta energy: -100.007
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -1225.618523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.618523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.861458 (E_RNA)
where:
Base-Base interactions energy: -853.114
where: short stacking energy: -362.255
Base-Backbone interact. energy: -2.346
local terms energy: -370.401529
where:
bonds (distance) C4'-P energy: -62.038
bonds (distance) P-C4' energy: -65.351
flat angles C4'-P-C4' energy: -83.371
flat angles P-C4'-P energy: -51.654
tors. eta vs tors. theta energy: -107.987
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -1172.817963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.817963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.415512 (E_RNA)
where:
Base-Base interactions energy: -812.194
where: short stacking energy: -348.928
Base-Backbone interact. energy: -1.367
local terms energy: -359.854889
where:
bonds (distance) C4'-P energy: -68.167
bonds (distance) P-C4' energy: -69.296
flat angles C4'-P-C4' energy: -77.770
flat angles P-C4'-P energy: -47.603
tors. eta vs tors. theta energy: -97.019
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: 7
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -1122.110641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.110641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.424496 (E_RNA)
where:
Base-Base interactions energy: -778.075
where: short stacking energy: -347.453
Base-Backbone interact. energy: -1.058
local terms energy: -344.292051
where:
bonds (distance) C4'-P energy: -61.342
bonds (distance) P-C4' energy: -60.793
flat angles C4'-P-C4' energy: -75.817
flat angles P-C4'-P energy: -46.610
tors. eta vs tors. theta energy: -99.729
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: 5, replica: 3
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -1063.246301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.246301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.292611 (E_RNA)
where:
Base-Base interactions energy: -735.743
where: short stacking energy: -332.797
Base-Backbone interact. energy: -1.963
local terms energy: -326.586347
where:
bonds (distance) C4'-P energy: -63.980
bonds (distance) P-C4' energy: -44.131
flat angles C4'-P-C4' energy: -73.009
flat angles P-C4'-P energy: -41.035
tors. eta vs tors. theta energy: -104.432
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -953.153500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.153500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.679850 (E_RNA)
where:
Base-Base interactions energy: -632.765
where: short stacking energy: -283.970
Base-Backbone interact. energy: -0.419
local terms energy: -320.496522
where:
bonds (distance) C4'-P energy: -61.338
bonds (distance) P-C4' energy: -64.198
flat angles C4'-P-C4' energy: -69.100
flat angles P-C4'-P energy: -53.900
tors. eta vs tors. theta energy: -71.961
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: 7, replica: 5
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -838.289533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.289533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.927670 (E_RNA)
where:
Base-Base interactions energy: -550.788
where: short stacking energy: -248.742
Base-Backbone interact. energy: -0.853
local terms energy: -287.286956
where:
bonds (distance) C4'-P energy: -67.183
bonds (distance) P-C4' energy: -57.557
flat angles C4'-P-C4' energy: -65.062
flat angles P-C4'-P energy: -40.960
tors. eta vs tors. theta energy: -56.525
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -813.602821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.602821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.106392 (E_RNA)
where:
Base-Base interactions energy: -548.698
where: short stacking energy: -237.883
Base-Backbone interact. energy: -1.058
local terms energy: -264.350485
where:
bonds (distance) C4'-P energy: -48.950
bonds (distance) P-C4' energy: -64.719
flat angles C4'-P-C4' energy: -61.785
flat angles P-C4'-P energy: -40.038
tors. eta vs tors. theta energy: -48.859
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -813.948365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.948365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.513297 (E_RNA)
where:
Base-Base interactions energy: -562.117
where: short stacking energy: -243.370
Base-Backbone interact. energy: -0.996
local terms energy: -251.399874
where:
bonds (distance) C4'-P energy: -49.677
bonds (distance) P-C4' energy: -59.945
flat angles C4'-P-C4' energy: -58.345
flat angles P-C4'-P energy: -39.169
tors. eta vs tors. theta energy: -44.265
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -799.977901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.977901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.029198 (E_RNA)
where:
Base-Base interactions energy: -555.151
where: short stacking energy: -230.036
Base-Backbone interact. energy: 0.032
local terms energy: -245.909956
where:
bonds (distance) C4'-P energy: -36.826
bonds (distance) P-C4' energy: -52.182
flat angles C4'-P-C4' energy: -62.887
flat angles P-C4'-P energy: -41.789
tors. eta vs tors. theta energy: -52.226
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -1211.288128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.288128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.785060 (E_RNA)
where:
Base-Base interactions energy: -846.691
where: short stacking energy: -362.652
Base-Backbone interact. energy: 0.794
local terms energy: -365.888020
where:
bonds (distance) C4'-P energy: -66.273
bonds (distance) P-C4' energy: -63.808
flat angles C4'-P-C4' energy: -85.177
flat angles P-C4'-P energy: -51.037
tors. eta vs tors. theta energy: -99.593
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -1204.185432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.185432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.349425 (E_RNA)
where:
Base-Base interactions energy: -830.711
where: short stacking energy: -351.524
Base-Backbone interact. energy: 0.970
local terms energy: -374.608131
where:
bonds (distance) C4'-P energy: -74.237
bonds (distance) P-C4' energy: -73.119
flat angles C4'-P-C4' energy: -76.964
flat angles P-C4'-P energy: -40.464
tors. eta vs tors. theta energy: -109.824
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -1186.884602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.884602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.513850 (E_RNA)
where:
Base-Base interactions energy: -828.495
where: short stacking energy: -358.130
Base-Backbone interact. energy: -0.517
local terms energy: -358.501656
where:
bonds (distance) C4'-P energy: -65.784
bonds (distance) P-C4' energy: -67.224
flat angles C4'-P-C4' energy: -80.988
flat angles P-C4'-P energy: -46.879
tors. eta vs tors. theta energy: -97.628
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: 4, replica: 7
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -1114.964635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.964635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.659700 (E_RNA)
where:
Base-Base interactions energy: -760.929
where: short stacking energy: -335.020
Base-Backbone interact. energy: -1.449
local terms energy: -353.282564
where:
bonds (distance) C4'-P energy: -62.013
bonds (distance) P-C4' energy: -68.284
flat angles C4'-P-C4' energy: -76.929
flat angles P-C4'-P energy: -49.401
tors. eta vs tors. theta energy: -96.655
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -1070.028654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.028654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.419232 (E_RNA)
where:
Base-Base interactions energy: -743.055
where: short stacking energy: -330.162
Base-Backbone interact. energy: -1.173
local terms energy: -326.191545
where:
bonds (distance) C4'-P energy: -61.899
bonds (distance) P-C4' energy: -50.628
flat angles C4'-P-C4' energy: -74.460
flat angles P-C4'-P energy: -44.291
tors. eta vs tors. theta energy: -94.914
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -942.613748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.613748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.887720 (E_RNA)
where:
Base-Base interactions energy: -633.396
where: short stacking energy: -275.403
Base-Backbone interact. energy: 0.728
local terms energy: -310.219693
where:
bonds (distance) C4'-P energy: -69.036
bonds (distance) P-C4' energy: -68.221
flat angles C4'-P-C4' energy: -56.946
flat angles P-C4'-P energy: -42.245
tors. eta vs tors. theta energy: -73.772
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -871.542368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.542368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.674715 (E_RNA)
where:
Base-Base interactions energy: -591.015
where: short stacking energy: -254.613
Base-Backbone interact. energy: -0.838
local terms energy: -280.821567
where:
bonds (distance) C4'-P energy: -61.064
bonds (distance) P-C4' energy: -60.534
flat angles C4'-P-C4' energy: -66.267
flat angles P-C4'-P energy: -37.374
tors. eta vs tors. theta energy: -55.583
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -812.588415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.588415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.977051 (E_RNA)
where:
Base-Base interactions energy: -546.415
where: short stacking energy: -218.269
Base-Backbone interact. energy: -0.558
local terms energy: -266.004810
where:
bonds (distance) C4'-P energy: -40.523
bonds (distance) P-C4' energy: -70.460
flat angles C4'-P-C4' energy: -60.389
flat angles P-C4'-P energy: -37.955
tors. eta vs tors. theta energy: -56.678
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -802.548059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.548059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.083551 (E_RNA)
where:
Base-Base interactions energy: -537.634
where: short stacking energy: -215.615
Base-Backbone interact. energy: 0.704
local terms energy: -266.153272
where:
bonds (distance) C4'-P energy: -52.288
bonds (distance) P-C4' energy: -57.728
flat angles C4'-P-C4' energy: -70.711
flat angles P-C4'-P energy: -43.930
tors. eta vs tors. theta energy: -41.497
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -785.715392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.715392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.146508 (E_RNA)
where:
Base-Base interactions energy: -543.847
where: short stacking energy: -209.531
Base-Backbone interact. energy: 0.559
local terms energy: -243.859007
where:
bonds (distance) C4'-P energy: -54.250
bonds (distance) P-C4' energy: -54.223
flat angles C4'-P-C4' energy: -67.838
flat angles P-C4'-P energy: -22.792
tors. eta vs tors. theta energy: -44.756
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -1210.039737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.039737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.232528 (E_RNA)
where:
Base-Base interactions energy: -845.419
where: short stacking energy: -370.169
Base-Backbone interact. energy: -0.214
local terms energy: -364.599351
where:
bonds (distance) C4'-P energy: -63.036
bonds (distance) P-C4' energy: -67.558
flat angles C4'-P-C4' energy: -78.076
flat angles P-C4'-P energy: -55.019
tors. eta vs tors. theta energy: -100.911
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -1217.364018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.364018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.590747 (E_RNA)
where:
Base-Base interactions energy: -853.052
where: short stacking energy: -386.592
Base-Backbone interact. energy: -1.936
local terms energy: -363.602671
where:
bonds (distance) C4'-P energy: -60.011
bonds (distance) P-C4' energy: -61.518
flat angles C4'-P-C4' energy: -75.963
flat angles P-C4'-P energy: -57.356
tors. eta vs tors. theta energy: -108.755
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: 3, replica: 9
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -1177.616340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.616340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.889152 (E_RNA)
where:
Base-Base interactions energy: -816.170
where: short stacking energy: -337.044
Base-Backbone interact. energy: -1.080
local terms energy: -360.639617
where:
bonds (distance) C4'-P energy: -70.583
bonds (distance) P-C4' energy: -59.436
flat angles C4'-P-C4' energy: -83.424
flat angles P-C4'-P energy: -49.300
tors. eta vs tors. theta energy: -97.897
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -1099.443033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.443033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.004980 (E_RNA)
where:
Base-Base interactions energy: -752.459
where: short stacking energy: -328.605
Base-Backbone interact. energy: -0.133
local terms energy: -347.413267
where:
bonds (distance) C4'-P energy: -62.820
bonds (distance) P-C4' energy: -72.895
flat angles C4'-P-C4' energy: -78.742
flat angles P-C4'-P energy: -38.268
tors. eta vs tors. theta energy: -94.689
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: 3
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -1064.060337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.060337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.812970 (E_RNA)
where:
Base-Base interactions energy: -726.504
where: short stacking energy: -320.933
Base-Backbone interact. energy: -0.272
local terms energy: -338.036948
where:
bonds (distance) C4'-P energy: -66.940
bonds (distance) P-C4' energy: -69.823
flat angles C4'-P-C4' energy: -61.374
flat angles P-C4'-P energy: -40.250
tors. eta vs tors. theta energy: -99.649
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: 2
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -950.793393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.793393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.634150 (E_RNA)
where:
Base-Base interactions energy: -652.639
where: short stacking energy: -254.932
Base-Backbone interact. energy: -2.263
local terms energy: -296.732109
where:
bonds (distance) C4'-P energy: -52.915
bonds (distance) P-C4' energy: -57.142
flat angles C4'-P-C4' energy: -71.108
flat angles P-C4'-P energy: -47.746
tors. eta vs tors. theta energy: -67.821
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: 1
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -878.869547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.869547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.533545 (E_RNA)
where:
Base-Base interactions energy: -595.614
where: short stacking energy: -252.631
Base-Backbone interact. energy: 3.669
local terms energy: -287.588714
where:
bonds (distance) C4'-P energy: -57.158
bonds (distance) P-C4' energy: -58.362
flat angles C4'-P-C4' energy: -56.847
flat angles P-C4'-P energy: -46.854
tors. eta vs tors. theta energy: -68.368
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: 8, replica: 5
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -851.196684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.196684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.820497 (E_RNA)
where:
Base-Base interactions energy: -562.083
where: short stacking energy: -230.451
Base-Backbone interact. energy: 2.452
local terms energy: -292.189856
where:
bonds (distance) C4'-P energy: -62.637
bonds (distance) P-C4' energy: -59.106
flat angles C4'-P-C4' energy: -66.149
flat angles P-C4'-P energy: -41.090
tors. eta vs tors. theta energy: -63.207
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -809.632136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.632136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.769324 (E_RNA)
where:
Base-Base interactions energy: -581.589
where: short stacking energy: -231.068
Base-Backbone interact. energy: -1.296
local terms energy: -226.883940
where:
bonds (distance) C4'-P energy: -44.823
bonds (distance) P-C4' energy: -47.069
flat angles C4'-P-C4' energy: -49.228
flat angles P-C4'-P energy: -29.449
tors. eta vs tors. theta energy: -56.315
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -764.193723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.193723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.908947 (E_RNA)
where:
Base-Base interactions energy: -525.209
where: short stacking energy: -209.536
Base-Backbone interact. energy: -1.438
local terms energy: -238.262315
where:
bonds (distance) C4'-P energy: -37.349
bonds (distance) P-C4' energy: -61.499
flat angles C4'-P-C4' energy: -63.447
flat angles P-C4'-P energy: -38.717
tors. eta vs tors. theta energy: -37.250
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: 1, replica: 10
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -1219.975498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.975498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.522267 (E_RNA)
where:
Base-Base interactions energy: -854.730
where: short stacking energy: -374.719
Base-Backbone interact. energy: -1.639
local terms energy: -364.153553
where:
bonds (distance) C4'-P energy: -65.229
bonds (distance) P-C4' energy: -72.274
flat angles C4'-P-C4' energy: -75.635
flat angles P-C4'-P energy: -50.550
tors. eta vs tors. theta energy: -100.467
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: 4
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -1186.096922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.096922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.673462 (E_RNA)
where:
Base-Base interactions energy: -814.682
where: short stacking energy: -348.963
Base-Backbone interact. energy: -0.480
local terms energy: -371.511115
where:
bonds (distance) C4'-P energy: -66.345
bonds (distance) P-C4' energy: -76.560
flat angles C4'-P-C4' energy: -75.084
flat angles P-C4'-P energy: -54.228
tors. eta vs tors. theta energy: -99.293
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -1179.569111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.569111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.442491 (E_RNA)
where:
Base-Base interactions energy: -825.954
where: short stacking energy: -339.714
Base-Backbone interact. energy: -0.785
local terms energy: -353.703618
where:
bonds (distance) C4'-P energy: -52.665
bonds (distance) P-C4' energy: -78.236
flat angles C4'-P-C4' energy: -67.422
flat angles P-C4'-P energy: -52.698
tors. eta vs tors. theta energy: -102.683
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: 7
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -1118.960008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.960008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.296166 (E_RNA)
where:
Base-Base interactions energy: -768.291
where: short stacking energy: -338.851
Base-Backbone interact. energy: -0.621
local terms energy: -350.384726
where:
bonds (distance) C4'-P energy: -68.114
bonds (distance) P-C4' energy: -73.059
flat angles C4'-P-C4' energy: -67.480
flat angles P-C4'-P energy: -47.757
tors. eta vs tors. theta energy: -93.974
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -1089.144762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.144762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.524232 (E_RNA)
where:
Base-Base interactions energy: -756.777
where: short stacking energy: -329.133
Base-Backbone interact. energy: -0.428
local terms energy: -332.319040
where:
bonds (distance) C4'-P energy: -51.020
bonds (distance) P-C4' energy: -65.977
flat angles C4'-P-C4' energy: -69.042
flat angles P-C4'-P energy: -47.270
tors. eta vs tors. theta energy: -99.010
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -972.786998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.786998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.120652 (E_RNA)
where:
Base-Base interactions energy: -673.822
where: short stacking energy: -271.343
Base-Backbone interact. energy: -0.582
local terms energy: -300.717087
where:
bonds (distance) C4'-P energy: -60.039
bonds (distance) P-C4' energy: -69.706
flat angles C4'-P-C4' energy: -68.873
flat angles P-C4'-P energy: -31.438
tors. eta vs tors. theta energy: -70.662
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: 7, replica: 5
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -896.728583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.728583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.312151 (E_RNA)
where:
Base-Base interactions energy: -607.278
where: short stacking energy: -278.248
Base-Backbone interact. energy: -0.552
local terms energy: -289.482270
where:
bonds (distance) C4'-P energy: -54.069
bonds (distance) P-C4' energy: -54.415
flat angles C4'-P-C4' energy: -61.546
flat angles P-C4'-P energy: -45.172
tors. eta vs tors. theta energy: -74.280
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: 8, replica: 1
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -842.108878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.108878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.095305 (E_RNA)
where:
Base-Base interactions energy: -547.717
where: short stacking energy: -239.005
Base-Backbone interact. energy: 0.030
local terms energy: -296.407914
where:
bonds (distance) C4'-P energy: -53.266
bonds (distance) P-C4' energy: -72.020
flat angles C4'-P-C4' energy: -76.372
flat angles P-C4'-P energy: -44.673
tors. eta vs tors. theta energy: -50.077
Dist. restrs. and SS energy: 1.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -756.973388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.973388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.963664 (E_RNA)
where:
Base-Base interactions energy: -497.659
where: short stacking energy: -198.474
Base-Backbone interact. energy: 1.798
local terms energy: -263.102346
where:
bonds (distance) C4'-P energy: -47.900
bonds (distance) P-C4' energy: -60.252
flat angles C4'-P-C4' energy: -65.282
flat angles P-C4'-P energy: -41.650
tors. eta vs tors. theta energy: -48.019
Dist. restrs. and SS energy: 1.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -734.480479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.480479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.556059 (E_RNA)
where:
Base-Base interactions energy: -480.643
where: short stacking energy: -201.001
Base-Backbone interact. energy: -0.731
local terms energy: -254.182928
where:
bonds (distance) C4'-P energy: -55.359
bonds (distance) P-C4' energy: -73.137
flat angles C4'-P-C4' energy: -64.018
flat angles P-C4'-P energy: -28.950
tors. eta vs tors. theta energy: -32.719
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -1236.475689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.475689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.849244 (E_RNA)
where:
Base-Base interactions energy: -857.780
where: short stacking energy: -363.773
Base-Backbone interact. energy: 1.022
local terms energy: -380.091522
where:
bonds (distance) C4'-P energy: -71.285
bonds (distance) P-C4' energy: -74.288
flat angles C4'-P-C4' energy: -72.974
flat angles P-C4'-P energy: -58.967
tors. eta vs tors. theta energy: -102.577
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -1209.687836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.687836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.016624 (E_RNA)
where:
Base-Base interactions energy: -840.749
where: short stacking energy: -359.565
Base-Backbone interact. energy: -0.517
local terms energy: -368.750898
where:
bonds (distance) C4'-P energy: -63.565
bonds (distance) P-C4' energy: -68.052
flat angles C4'-P-C4' energy: -83.172
flat angles P-C4'-P energy: -56.688
tors. eta vs tors. theta energy: -97.274
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: 9
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -1197.134753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.134753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.600316 (E_RNA)
where:
Base-Base interactions energy: -831.985
where: short stacking energy: -344.334
Base-Backbone interact. energy: -1.317
local terms energy: -364.297647
where:
bonds (distance) C4'-P energy: -68.817
bonds (distance) P-C4' energy: -66.712
flat angles C4'-P-C4' energy: -84.160
flat angles P-C4'-P energy: -36.743
tors. eta vs tors. theta energy: -107.866
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -1115.034037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.034037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.437312 (E_RNA)
where:
Base-Base interactions energy: -763.077
where: short stacking energy: -322.450
Base-Backbone interact. energy: -0.905
local terms energy: -351.455589
where:
bonds (distance) C4'-P energy: -73.989
bonds (distance) P-C4' energy: -63.600
flat angles C4'-P-C4' energy: -79.142
flat angles P-C4'-P energy: -40.659
tors. eta vs tors. theta energy: -94.065
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -1069.973659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.973659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.151770 (E_RNA)
where:
Base-Base interactions energy: -724.991
where: short stacking energy: -331.772
Base-Backbone interact. energy: -0.646
local terms energy: -345.515175
where:
bonds (distance) C4'-P energy: -69.545
bonds (distance) P-C4' energy: -64.179
flat angles C4'-P-C4' energy: -69.540
flat angles P-C4'-P energy: -42.791
tors. eta vs tors. theta energy: -99.460
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: 2
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -966.534150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.534150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.870777 (E_RNA)
where:
Base-Base interactions energy: -652.736
where: short stacking energy: -281.253
Base-Backbone interact. energy: -1.358
local terms energy: -312.777311
where:
bonds (distance) C4'-P energy: -58.950
bonds (distance) P-C4' energy: -66.219
flat angles C4'-P-C4' energy: -59.626
flat angles P-C4'-P energy: -42.696
tors. eta vs tors. theta energy: -85.287
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -944.809003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.809003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.008290 (E_RNA)
where:
Base-Base interactions energy: -644.403
where: short stacking energy: -278.506
Base-Backbone interact. energy: -1.442
local terms energy: -300.163237
where:
bonds (distance) C4'-P energy: -61.165
bonds (distance) P-C4' energy: -61.202
flat angles C4'-P-C4' energy: -67.528
flat angles P-C4'-P energy: -37.356
tors. eta vs tors. theta energy: -72.912
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -837.737332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.737332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.295825 (E_RNA)
where:
Base-Base interactions energy: -548.160
where: short stacking energy: -240.594
Base-Backbone interact. energy: -0.693
local terms energy: -289.442535
where:
bonds (distance) C4'-P energy: -58.848
bonds (distance) P-C4' energy: -53.679
flat angles C4'-P-C4' energy: -63.823
flat angles P-C4'-P energy: -45.593
tors. eta vs tors. theta energy: -67.499
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -786.795918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.795918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.413667 (E_RNA)
where:
Base-Base interactions energy: -503.059
where: short stacking energy: -210.847
Base-Backbone interact. energy: 4.371
local terms energy: -288.725513
where:
bonds (distance) C4'-P energy: -59.991
bonds (distance) P-C4' energy: -66.274
flat angles C4'-P-C4' energy: -70.901
flat angles P-C4'-P energy: -43.014
tors. eta vs tors. theta energy: -48.546
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -756.516894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.516894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.898120 (E_RNA)
where:
Base-Base interactions energy: -501.563
where: short stacking energy: -196.181
Base-Backbone interact. energy: -0.112
local terms energy: -256.222491
where:
bonds (distance) C4'-P energy: -55.264
bonds (distance) P-C4' energy: -60.973
flat angles C4'-P-C4' energy: -62.204
flat angles P-C4'-P energy: -34.362
tors. eta vs tors. theta energy: -43.420
Dist. restrs. and SS energy: 1.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -1228.295887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.295887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.544718 (E_RNA)
where:
Base-Base interactions energy: -850.596
where: short stacking energy: -361.361
Base-Backbone interact. energy: -1.202
local terms energy: -376.746892
where:
bonds (distance) C4'-P energy: -73.448
bonds (distance) P-C4' energy: -80.149
flat angles C4'-P-C4' energy: -78.731
flat angles P-C4'-P energy: -47.935
tors. eta vs tors. theta energy: -96.485
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -1217.582239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.582239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.875635 (E_RNA)
where:
Base-Base interactions energy: -837.057
where: short stacking energy: -347.801
Base-Backbone interact. energy: -0.669
local terms energy: -380.149309
where:
bonds (distance) C4'-P energy: -69.367
bonds (distance) P-C4' energy: -72.023
flat angles C4'-P-C4' energy: -81.298
flat angles P-C4'-P energy: -55.735
tors. eta vs tors. theta energy: -101.727
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -1183.011920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.011920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.447398 (E_RNA)
where:
Base-Base interactions energy: -818.344
where: short stacking energy: -347.515
Base-Backbone interact. energy: -2.732
local terms energy: -362.371531
where:
bonds (distance) C4'-P energy: -69.904
bonds (distance) P-C4' energy: -67.929
flat angles C4'-P-C4' energy: -73.919
flat angles P-C4'-P energy: -49.901
tors. eta vs tors. theta energy: -100.718
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -1129.672926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.672926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.146598 (E_RNA)
where:
Base-Base interactions energy: -774.752
where: short stacking energy: -327.906
Base-Backbone interact. energy: -3.081
local terms energy: -352.313488
where:
bonds (distance) C4'-P energy: -63.366
bonds (distance) P-C4' energy: -69.332
flat angles C4'-P-C4' energy: -78.392
flat angles P-C4'-P energy: -41.802
tors. eta vs tors. theta energy: -99.422
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: 344
Temperature: 1.100000
Total energy: -1047.635737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.635737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.198746 (E_RNA)
where:
Base-Base interactions energy: -712.103
where: short stacking energy: -327.047
Base-Backbone interact. energy: -3.092
local terms energy: -333.003353
where:
bonds (distance) C4'-P energy: -57.274
bonds (distance) P-C4' energy: -62.639
flat angles C4'-P-C4' energy: -68.501
flat angles P-C4'-P energy: -44.637
tors. eta vs tors. theta energy: -99.952
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -971.483278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.483278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.498916 (E_RNA)
where:
Base-Base interactions energy: -655.939
where: short stacking energy: -284.245
Base-Backbone interact. energy: -1.729
local terms energy: -314.830574
where:
bonds (distance) C4'-P energy: -51.255
bonds (distance) P-C4' energy: -63.249
flat angles C4'-P-C4' energy: -70.713
flat angles P-C4'-P energy: -45.375
tors. eta vs tors. theta energy: -84.239
Dist. restrs. and SS energy: 1.016 (S_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: 344
Temperature: 1.200000
Total energy: -898.023261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.023261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.867904 (E_RNA)
where:
Base-Base interactions energy: -598.613
where: short stacking energy: -243.227
Base-Backbone interact. energy: 0.833
local terms energy: -301.088444
where:
bonds (distance) C4'-P energy: -62.598
bonds (distance) P-C4' energy: -62.115
flat angles C4'-P-C4' energy: -63.370
flat angles P-C4'-P energy: -46.060
tors. eta vs tors. theta energy: -66.945
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: 8, replica: 8
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -859.304327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.304327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.249386 (E_RNA)
where:
Base-Base interactions energy: -559.307
where: short stacking energy: -242.885
Base-Backbone interact. energy: -2.672
local terms energy: -298.270831
where:
bonds (distance) C4'-P energy: -57.788
bonds (distance) P-C4' energy: -66.737
flat angles C4'-P-C4' energy: -72.723
flat angles P-C4'-P energy: -41.181
tors. eta vs tors. theta energy: -59.842
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -774.726809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.726809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.534603 (E_RNA)
where:
Base-Base interactions energy: -548.568
where: short stacking energy: -216.141
Base-Backbone interact. energy: 0.115
local terms energy: -227.081176
where:
bonds (distance) C4'-P energy: -50.627
bonds (distance) P-C4' energy: -58.321
flat angles C4'-P-C4' energy: -51.911
flat angles P-C4'-P energy: -32.064
tors. eta vs tors. theta energy: -34.157
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -744.507285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.507285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.546291 (E_RNA)
where:
Base-Base interactions energy: -490.762
where: short stacking energy: -207.400
Base-Backbone interact. energy: -0.962
local terms energy: -253.822472
where:
bonds (distance) C4'-P energy: -60.339
bonds (distance) P-C4' energy: -65.162
flat angles C4'-P-C4' energy: -56.718
flat angles P-C4'-P energy: -32.640
tors. eta vs tors. theta energy: -38.964
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: 1, replica: 4
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -1231.948934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.948934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.166682 (E_RNA)
where:
Base-Base interactions energy: -848.577
where: short stacking energy: -350.165
Base-Backbone interact. energy: 2.580
local terms energy: -386.170136
where:
bonds (distance) C4'-P energy: -73.086
bonds (distance) P-C4' energy: -74.322
flat angles C4'-P-C4' energy: -83.979
flat angles P-C4'-P energy: -49.894
tors. eta vs tors. theta energy: -104.890
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -1213.218003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.218003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.006618 (E_RNA)
where:
Base-Base interactions energy: -848.084
where: short stacking energy: -355.745
Base-Backbone interact. energy: -1.986
local terms energy: -363.936743
where:
bonds (distance) C4'-P energy: -59.645
bonds (distance) P-C4' energy: -67.809
flat angles C4'-P-C4' energy: -78.583
flat angles P-C4'-P energy: -54.417
tors. eta vs tors. theta energy: -103.483
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: 3, replica: 10
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -1179.309232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.309232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.479606 (E_RNA)
where:
Base-Base interactions energy: -814.634
where: short stacking energy: -346.725
Base-Backbone interact. energy: 2.850
local terms energy: -367.695752
where:
bonds (distance) C4'-P energy: -63.283
bonds (distance) P-C4' energy: -71.694
flat angles C4'-P-C4' energy: -78.096
flat angles P-C4'-P energy: -49.350
tors. eta vs tors. theta energy: -105.273
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -1108.107755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.107755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.552647 (E_RNA)
where:
Base-Base interactions energy: -774.862
where: short stacking energy: -324.961
Base-Backbone interact. energy: -1.774
local terms energy: -331.917107
where:
bonds (distance) C4'-P energy: -49.535
bonds (distance) P-C4' energy: -59.394
flat angles C4'-P-C4' energy: -77.569
flat angles P-C4'-P energy: -51.277
tors. eta vs tors. theta energy: -94.141
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -1022.138275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.138275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.981861 (E_RNA)
where:
Base-Base interactions energy: -704.798
where: short stacking energy: -329.996
Base-Backbone interact. energy: 0.291
local terms energy: -318.474164
where:
bonds (distance) C4'-P energy: -42.404
bonds (distance) P-C4' energy: -63.507
flat angles C4'-P-C4' energy: -73.057
flat angles P-C4'-P energy: -44.160
tors. eta vs tors. theta energy: -95.347
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: 2
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -981.962754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.962754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.840683 (E_RNA)
where:
Base-Base interactions energy: -666.604
where: short stacking energy: -271.818
Base-Backbone interact. energy: 3.733
local terms energy: -320.970351
where:
bonds (distance) C4'-P energy: -55.692
bonds (distance) P-C4' energy: -71.068
flat angles C4'-P-C4' energy: -77.428
flat angles P-C4'-P energy: -34.965
tors. eta vs tors. theta energy: -81.817
Dist. restrs. and SS energy: 1.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -924.526337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.526337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.785562 (E_RNA)
where:
Base-Base interactions energy: -643.247
where: short stacking energy: -283.543
Base-Backbone interact. energy: 0.405
local terms energy: -283.943801
where:
bonds (distance) C4'-P energy: -56.822
bonds (distance) P-C4' energy: -56.710
flat angles C4'-P-C4' energy: -60.111
flat angles P-C4'-P energy: -36.916
tors. eta vs tors. theta energy: -73.385
Dist. restrs. and SS energy: 2.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -829.909693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.909693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.118004 (E_RNA)
where:
Base-Base interactions energy: -569.522
where: short stacking energy: -235.783
Base-Backbone interact. energy: 1.010
local terms energy: -261.606509
where:
bonds (distance) C4'-P energy: -58.666
bonds (distance) P-C4' energy: -48.509
flat angles C4'-P-C4' energy: -69.231
flat angles P-C4'-P energy: -33.098
tors. eta vs tors. theta energy: -52.103
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -768.280976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.280976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.698867 (E_RNA)
where:
Base-Base interactions energy: -505.693
where: short stacking energy: -189.727
Base-Backbone interact. energy: -0.776
local terms energy: -262.229815
where:
bonds (distance) C4'-P energy: -58.953
bonds (distance) P-C4' energy: -63.239
flat angles C4'-P-C4' energy: -55.240
flat angles P-C4'-P energy: -33.711
tors. eta vs tors. theta energy: -51.086
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -732.167297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.167297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.853749 (E_RNA)
where:
Base-Base interactions energy: -481.736
where: short stacking energy: -193.431
Base-Backbone interact. energy: 0.115
local terms energy: -251.232021
where:
bonds (distance) C4'-P energy: -58.867
bonds (distance) P-C4' energy: -51.667
flat angles C4'-P-C4' energy: -59.968
flat angles P-C4'-P energy: -41.368
tors. eta vs tors. theta energy: -39.362
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: 1, replica: 9
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -1252.796317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.796317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.900927 (E_RNA)
where:
Base-Base interactions energy: -862.999
where: short stacking energy: -369.838
Base-Backbone interact. energy: -1.798
local terms energy: -388.104431
where:
bonds (distance) C4'-P energy: -70.841
bonds (distance) P-C4' energy: -72.646
flat angles C4'-P-C4' energy: -86.332
flat angles P-C4'-P energy: -52.414
tors. eta vs tors. theta energy: -105.871
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -1189.644676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.644676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.495379 (E_RNA)
where:
Base-Base interactions energy: -820.190
where: short stacking energy: -351.744
Base-Backbone interact. energy: -1.375
local terms energy: -368.930659
where:
bonds (distance) C4'-P energy: -63.655
bonds (distance) P-C4' energy: -71.617
flat angles C4'-P-C4' energy: -79.627
flat angles P-C4'-P energy: -54.856
tors. eta vs tors. theta energy: -99.176
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -1175.450515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.450515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.412751 (E_RNA)
where:
Base-Base interactions energy: -820.545
where: short stacking energy: -338.508
Base-Backbone interact. energy: -0.370
local terms energy: -355.497508
where:
bonds (distance) C4'-P energy: -59.065
bonds (distance) P-C4' energy: -62.367
flat angles C4'-P-C4' energy: -79.310
flat angles P-C4'-P energy: -56.327
tors. eta vs tors. theta energy: -98.429
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: 4, replica: 7
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -1099.345839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.345839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.753517 (E_RNA)
where:
Base-Base interactions energy: -770.430
where: short stacking energy: -329.183
Base-Backbone interact. energy: 0.700
local terms energy: -330.023526
where:
bonds (distance) C4'-P energy: -66.825
bonds (distance) P-C4' energy: -56.765
flat angles C4'-P-C4' energy: -66.896
flat angles P-C4'-P energy: -46.955
tors. eta vs tors. theta energy: -92.583
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -1066.183911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.183911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.367579 (E_RNA)
where:
Base-Base interactions energy: -738.970
where: short stacking energy: -342.141
Base-Backbone interact. energy: -0.234
local terms energy: -330.163493
where:
bonds (distance) C4'-P energy: -54.112
bonds (distance) P-C4' energy: -58.210
flat angles C4'-P-C4' energy: -69.847
flat angles P-C4'-P energy: -42.013
tors. eta vs tors. theta energy: -105.982
Dist. restrs. and SS energy: 3.184 (S_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: 346
Temperature: 1.150000
Total energy: -978.627625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.627625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.988947 (E_RNA)
where:
Base-Base interactions energy: -680.089
where: short stacking energy: -294.016
Base-Backbone interact. energy: 4.037
local terms energy: -303.937046
where:
bonds (distance) C4'-P energy: -66.542
bonds (distance) P-C4' energy: -44.230
flat angles C4'-P-C4' energy: -65.723
flat angles P-C4'-P energy: -38.563
tors. eta vs tors. theta energy: -88.878
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -892.318442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.318442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.952231 (E_RNA)
where:
Base-Base interactions energy: -594.822
where: short stacking energy: -241.999
Base-Backbone interact. energy: 2.732
local terms energy: -300.861987
where:
bonds (distance) C4'-P energy: -56.540
bonds (distance) P-C4' energy: -69.140
flat angles C4'-P-C4' energy: -75.110
flat angles P-C4'-P energy: -43.609
tors. eta vs tors. theta energy: -56.462
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: 8, replica: 5
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -840.334221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.334221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.156367 (E_RNA)
where:
Base-Base interactions energy: -594.874
where: short stacking energy: -255.354
Base-Backbone interact. energy: -0.157
local terms energy: -246.125140
where:
bonds (distance) C4'-P energy: -57.704
bonds (distance) P-C4' energy: -47.896
flat angles C4'-P-C4' energy: -60.614
flat angles P-C4'-P energy: -38.890
tors. eta vs tors. theta energy: -41.022
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -759.727872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.727872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.090533 (E_RNA)
where:
Base-Base interactions energy: -529.654
where: short stacking energy: -227.403
Base-Backbone interact. energy: 0.849
local terms energy: -235.285221
where:
bonds (distance) C4'-P energy: -41.783
bonds (distance) P-C4' energy: -56.943
flat angles C4'-P-C4' energy: -50.184
flat angles P-C4'-P energy: -40.601
tors. eta vs tors. theta energy: -45.775
Dist. restrs. and SS energy: 4.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -719.287282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.287282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.800557 (E_RNA)
where:
Base-Base interactions energy: -496.414
where: short stacking energy: -203.808
Base-Backbone interact. energy: 3.456
local terms energy: -226.842726
where:
bonds (distance) C4'-P energy: -54.712
bonds (distance) P-C4' energy: -55.903
flat angles C4'-P-C4' energy: -63.631
flat angles P-C4'-P energy: -15.157
tors. eta vs tors. theta energy: -37.439
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: 1, replica: 9
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -1237.221556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.221556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.584043 (E_RNA)
where:
Base-Base interactions energy: -859.707
where: short stacking energy: -363.587
Base-Backbone interact. energy: 1.472
local terms energy: -379.349706
where:
bonds (distance) C4'-P energy: -68.502
bonds (distance) P-C4' energy: -69.631
flat angles C4'-P-C4' energy: -78.484
flat angles P-C4'-P energy: -62.542
tors. eta vs tors. theta energy: -100.191
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -1202.907015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.907015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.116408 (E_RNA)
where:
Base-Base interactions energy: -825.739
where: short stacking energy: -367.558
Base-Backbone interact. energy: -3.248
local terms energy: -374.129845
where:
bonds (distance) C4'-P energy: -72.756
bonds (distance) P-C4' energy: -71.585
flat angles C4'-P-C4' energy: -83.651
flat angles P-C4'-P energy: -43.778
tors. eta vs tors. theta energy: -102.360
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -1188.336730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.336730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.617591 (E_RNA)
where:
Base-Base interactions energy: -820.171
where: short stacking energy: -343.344
Base-Backbone interact. energy: -0.514
local terms energy: -367.932851
where:
bonds (distance) C4'-P energy: -66.991
bonds (distance) P-C4' energy: -70.028
flat angles C4'-P-C4' energy: -78.089
flat angles P-C4'-P energy: -51.502
tors. eta vs tors. theta energy: -101.322
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -1102.616732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.616732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.894329 (E_RNA)
where:
Base-Base interactions energy: -758.203
where: short stacking energy: -314.566
Base-Backbone interact. energy: -2.110
local terms energy: -342.581579
where:
bonds (distance) C4'-P energy: -59.933
bonds (distance) P-C4' energy: -60.540
flat angles C4'-P-C4' energy: -80.446
flat angles P-C4'-P energy: -45.918
tors. eta vs tors. theta energy: -95.745
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: 347
Temperature: 1.100000
Total energy: -1035.123148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.123148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.465989 (E_RNA)
where:
Base-Base interactions energy: -704.996
where: short stacking energy: -315.159
Base-Backbone interact. energy: -0.754
local terms energy: -329.716086
where:
bonds (distance) C4'-P energy: -52.761
bonds (distance) P-C4' energy: -65.381
flat angles C4'-P-C4' energy: -65.058
flat angles P-C4'-P energy: -50.283
tors. eta vs tors. theta energy: -96.233
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -953.067168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.067168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.474655 (E_RNA)
where:
Base-Base interactions energy: -666.556
where: short stacking energy: -271.848
Base-Backbone interact. energy: -1.158
local terms energy: -285.760749
where:
bonds (distance) C4'-P energy: -65.530
bonds (distance) P-C4' energy: -57.074
flat angles C4'-P-C4' energy: -59.666
flat angles P-C4'-P energy: -38.626
tors. eta vs tors. theta energy: -64.864
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -880.436722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.436722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.978929 (E_RNA)
where:
Base-Base interactions energy: -592.287
where: short stacking energy: -261.471
Base-Backbone interact. energy: -0.025
local terms energy: -288.666945
where:
bonds (distance) C4'-P energy: -65.466
bonds (distance) P-C4' energy: -60.956
flat angles C4'-P-C4' energy: -56.833
flat angles P-C4'-P energy: -38.021
tors. eta vs tors. theta energy: -67.391
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -802.565417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.565417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.041974 (E_RNA)
where:
Base-Base interactions energy: -537.270
where: short stacking energy: -215.106
Base-Backbone interact. energy: -1.122
local terms energy: -264.650048
where:
bonds (distance) C4'-P energy: -61.484
bonds (distance) P-C4' energy: -63.166
flat angles C4'-P-C4' energy: -64.008
flat angles P-C4'-P energy: -33.021
tors. eta vs tors. theta energy: -42.971
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: 9, replica: 5
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -828.994718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.994718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.532048 (E_RNA)
where:
Base-Base interactions energy: -561.545
where: short stacking energy: -233.753
Base-Backbone interact. energy: -0.213
local terms energy: -267.774109
where:
bonds (distance) C4'-P energy: -54.805
bonds (distance) P-C4' energy: -66.832
flat angles C4'-P-C4' energy: -58.096
flat angles P-C4'-P energy: -31.923
tors. eta vs tors. theta energy: -56.119
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: 10, replica: 1
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -730.936694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.936694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.965549 (E_RNA)
where:
Base-Base interactions energy: -486.981
where: short stacking energy: -192.023
Base-Backbone interact. energy: 0.500
local terms energy: -245.484183
where:
bonds (distance) C4'-P energy: -52.294
bonds (distance) P-C4' energy: -50.087
flat angles C4'-P-C4' energy: -55.002
flat angles P-C4'-P energy: -42.271
tors. eta vs tors. theta energy: -45.830
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: 1, replica: 4
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -1232.507321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.507321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.899310 (E_RNA)
where:
Base-Base interactions energy: -850.459
where: short stacking energy: -361.838
Base-Backbone interact. energy: -2.274
local terms energy: -380.166378
where:
bonds (distance) C4'-P energy: -70.110
bonds (distance) P-C4' energy: -66.270
flat angles C4'-P-C4' energy: -84.958
flat angles P-C4'-P energy: -53.345
tors. eta vs tors. theta energy: -105.483
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -1216.655539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.655539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.956338 (E_RNA)
where:
Base-Base interactions energy: -838.135
where: short stacking energy: -350.028
Base-Backbone interact. energy: -3.521
local terms energy: -375.300194
where:
bonds (distance) C4'-P energy: -70.873
bonds (distance) P-C4' energy: -68.025
flat angles C4'-P-C4' energy: -81.366
flat angles P-C4'-P energy: -51.023
tors. eta vs tors. theta energy: -104.012
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -1160.990264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.990264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.805797 (E_RNA)
where:
Base-Base interactions energy: -822.785
where: short stacking energy: -345.891
Base-Backbone interact. energy: 0.642
local terms energy: -339.662584
where:
bonds (distance) C4'-P energy: -56.875
bonds (distance) P-C4' energy: -63.441
flat angles C4'-P-C4' energy: -80.962
flat angles P-C4'-P energy: -45.393
tors. eta vs tors. theta energy: -92.991
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: 4, replica: 7
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -1133.329873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.329873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.703117 (E_RNA)
where:
Base-Base interactions energy: -784.352
where: short stacking energy: -332.944
Base-Backbone interact. energy: -1.006
local terms energy: -348.344421
where:
bonds (distance) C4'-P energy: -62.787
bonds (distance) P-C4' energy: -67.051
flat angles C4'-P-C4' energy: -80.134
flat angles P-C4'-P energy: -46.151
tors. eta vs tors. theta energy: -92.222
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -1041.798219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.798219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.394838 (E_RNA)
where:
Base-Base interactions energy: -696.003
where: short stacking energy: -305.037
Base-Backbone interact. energy: -2.073
local terms energy: -345.318987
where:
bonds (distance) C4'-P energy: -61.715
bonds (distance) P-C4' energy: -54.273
flat angles C4'-P-C4' energy: -81.272
flat angles P-C4'-P energy: -54.150
tors. eta vs tors. theta energy: -93.909
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: 6, replica: 2
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -934.783076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.783076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.279603 (E_RNA)
where:
Base-Base interactions energy: -657.439
where: short stacking energy: -255.076
Base-Backbone interact. energy: 0.161
local terms energy: -279.001476
where:
bonds (distance) C4'-P energy: -52.438
bonds (distance) P-C4' energy: -59.298
flat angles C4'-P-C4' energy: -63.821
flat angles P-C4'-P energy: -43.856
tors. eta vs tors. theta energy: -59.588
Dist. restrs. and SS energy: 1.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -854.473594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.473594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.052105 (E_RNA)
where:
Base-Base interactions energy: -591.894
where: short stacking energy: -243.391
Base-Backbone interact. energy: 1.627
local terms energy: -267.785189
where:
bonds (distance) C4'-P energy: -69.676
bonds (distance) P-C4' energy: -53.390
flat angles C4'-P-C4' energy: -57.339
flat angles P-C4'-P energy: -39.609
tors. eta vs tors. theta energy: -47.772
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: 8, replica: 6
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -811.805445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.805445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.343959 (E_RNA)
where:
Base-Base interactions energy: -541.204
where: short stacking energy: -225.440
Base-Backbone interact. energy: -1.378
local terms energy: -269.761484
where:
bonds (distance) C4'-P energy: -63.267
bonds (distance) P-C4' energy: -60.378
flat angles C4'-P-C4' energy: -53.721
flat angles P-C4'-P energy: -41.106
tors. eta vs tors. theta energy: -51.290
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: 9, replica: 5
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -829.093355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.093355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.669563 (E_RNA)
where:
Base-Base interactions energy: -561.703
where: short stacking energy: -243.257
Base-Backbone interact. energy: -0.459
local terms energy: -267.507689
where:
bonds (distance) C4'-P energy: -56.705
bonds (distance) P-C4' energy: -56.086
flat angles C4'-P-C4' energy: -63.435
flat angles P-C4'-P energy: -27.275
tors. eta vs tors. theta energy: -64.006
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -703.354119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.354119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.700154 (E_RNA)
where:
Base-Base interactions energy: -481.446
where: short stacking energy: -191.100
Base-Backbone interact. energy: 0.524
local terms energy: -222.778083
where:
bonds (distance) C4'-P energy: -50.984
bonds (distance) P-C4' energy: -66.432
flat angles C4'-P-C4' energy: -51.352
flat angles P-C4'-P energy: -25.776
tors. eta vs tors. theta energy: -28.234
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -1218.499911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.499911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.747885 (E_RNA)
where:
Base-Base interactions energy: -845.240
where: short stacking energy: -369.366
Base-Backbone interact. energy: -1.367
local terms energy: -372.140762
where:
bonds (distance) C4'-P energy: -65.479
bonds (distance) P-C4' energy: -67.407
flat angles C4'-P-C4' energy: -81.230
flat angles P-C4'-P energy: -50.512
tors. eta vs tors. theta energy: -107.513
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -1214.183813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.183813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.412116 (E_RNA)
where:
Base-Base interactions energy: -867.192
where: short stacking energy: -364.833
Base-Backbone interact. energy: -1.442
local terms energy: -345.778431
where:
bonds (distance) C4'-P energy: -60.267
bonds (distance) P-C4' energy: -64.381
flat angles C4'-P-C4' energy: -71.332
flat angles P-C4'-P energy: -45.996
tors. eta vs tors. theta energy: -103.802
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -1158.672015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.672015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.213899 (E_RNA)
where:
Base-Base interactions energy: -792.381
where: short stacking energy: -328.972
Base-Backbone interact. energy: -0.704
local terms energy: -366.128805
where:
bonds (distance) C4'-P energy: -66.610
bonds (distance) P-C4' energy: -67.908
flat angles C4'-P-C4' energy: -74.152
flat angles P-C4'-P energy: -51.398
tors. eta vs tors. theta energy: -106.060
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -1062.424331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.424331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.355347 (E_RNA)
where:
Base-Base interactions energy: -720.933
where: short stacking energy: -333.192
Base-Backbone interact. energy: -2.028
local terms energy: -340.394621
where:
bonds (distance) C4'-P energy: -59.712
bonds (distance) P-C4' energy: -58.225
flat angles C4'-P-C4' energy: -70.987
flat angles P-C4'-P energy: -57.024
tors. eta vs tors. theta energy: -94.446
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: 5, replica: 7
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -1110.127351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.127351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.005769 (E_RNA)
where:
Base-Base interactions energy: -761.978
where: short stacking energy: -323.156
Base-Backbone interact. energy: -0.168
local terms energy: -348.860019
where:
bonds (distance) C4'-P energy: -68.791
bonds (distance) P-C4' energy: -59.053
flat angles C4'-P-C4' energy: -71.418
flat angles P-C4'-P energy: -53.313
tors. eta vs tors. theta energy: -96.285
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: 6, replica: 2
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -945.343444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.343444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.237222 (E_RNA)
where:
Base-Base interactions energy: -637.754
where: short stacking energy: -270.570
Base-Backbone interact. energy: 0.277
local terms energy: -310.760257
where:
bonds (distance) C4'-P energy: -62.392
bonds (distance) P-C4' energy: -60.451
flat angles C4'-P-C4' energy: -64.207
flat angles P-C4'-P energy: -45.001
tors. eta vs tors. theta energy: -78.710
Dist. restrs. and SS energy: 2.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -824.500119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.500119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.153076 (E_RNA)
where:
Base-Base interactions energy: -565.267
where: short stacking energy: -228.144
Base-Backbone interact. energy: -0.252
local terms energy: -259.633543
where:
bonds (distance) C4'-P energy: -47.349
bonds (distance) P-C4' energy: -57.110
flat angles C4'-P-C4' energy: -63.166
flat angles P-C4'-P energy: -37.599
tors. eta vs tors. theta energy: -54.410
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -818.230765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.230765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.078707 (E_RNA)
where:
Base-Base interactions energy: -535.020
where: short stacking energy: -218.088
Base-Backbone interact. energy: -1.202
local terms energy: -282.856956
where:
bonds (distance) C4'-P energy: -60.563
bonds (distance) P-C4' energy: -59.631
flat angles C4'-P-C4' energy: -55.764
flat angles P-C4'-P energy: -51.414
tors. eta vs tors. theta energy: -55.485
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -748.871660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.871660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.027155 (E_RNA)
where:
Base-Base interactions energy: -502.993
where: short stacking energy: -215.065
Base-Backbone interact. energy: 0.888
local terms energy: -246.922220
where:
bonds (distance) C4'-P energy: -42.664
bonds (distance) P-C4' energy: -59.774
flat angles C4'-P-C4' energy: -61.287
flat angles P-C4'-P energy: -38.061
tors. eta vs tors. theta energy: -45.137
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -731.497004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.497004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.265546 (E_RNA)
where:
Base-Base interactions energy: -495.278
where: short stacking energy: -208.850
Base-Backbone interact. energy: 2.557
local terms energy: -239.544626
where:
bonds (distance) C4'-P energy: -62.169
bonds (distance) P-C4' energy: -60.868
flat angles C4'-P-C4' energy: -51.737
flat angles P-C4'-P energy: -31.159
tors. eta vs tors. theta energy: -33.612
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -1232.754793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.754793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.138452 (E_RNA)
where:
Base-Base interactions energy: -863.355
where: short stacking energy: -387.780
Base-Backbone interact. energy: -0.522
local terms energy: -369.261904
where:
bonds (distance) C4'-P energy: -59.349
bonds (distance) P-C4' energy: -71.821
flat angles C4'-P-C4' energy: -81.680
flat angles P-C4'-P energy: -55.420
tors. eta vs tors. theta energy: -100.992
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: 9
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -1187.615948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.615948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.676097 (E_RNA)
where:
Base-Base interactions energy: -835.612
where: short stacking energy: -351.946
Base-Backbone interact. energy: -1.445
local terms energy: -351.619310
where:
bonds (distance) C4'-P energy: -73.634
bonds (distance) P-C4' energy: -62.920
flat angles C4'-P-C4' energy: -73.654
flat angles P-C4'-P energy: -46.471
tors. eta vs tors. theta energy: -94.940
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -1148.331409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.331409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.813434 (E_RNA)
where:
Base-Base interactions energy: -795.188
where: short stacking energy: -336.968
Base-Backbone interact. energy: -2.126
local terms energy: -351.499529
where:
bonds (distance) C4'-P energy: -60.430
bonds (distance) P-C4' energy: -72.787
flat angles C4'-P-C4' energy: -76.348
flat angles P-C4'-P energy: -47.138
tors. eta vs tors. theta energy: -94.796
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: 4, replica: 3
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -1083.293212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.293212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.680112 (E_RNA)
where:
Base-Base interactions energy: -726.725
where: short stacking energy: -316.055
Base-Backbone interact. energy: -2.349
local terms energy: -354.606274
where:
bonds (distance) C4'-P energy: -63.737
bonds (distance) P-C4' energy: -69.739
flat angles C4'-P-C4' energy: -74.200
flat angles P-C4'-P energy: -51.917
tors. eta vs tors. theta energy: -95.013
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: 5, replica: 7
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -1070.567743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.567743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.196366 (E_RNA)
where:
Base-Base interactions energy: -746.637
where: short stacking energy: -318.893
Base-Backbone interact. energy: -0.768
local terms energy: -323.790828
where:
bonds (distance) C4'-P energy: -49.685
bonds (distance) P-C4' energy: -54.762
flat angles C4'-P-C4' energy: -78.505
flat angles P-C4'-P energy: -48.702
tors. eta vs tors. theta energy: -92.138
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: 2
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -952.468000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.468000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.043049 (E_RNA)
where:
Base-Base interactions energy: -655.070
where: short stacking energy: -252.014
Base-Backbone interact. energy: 2.108
local terms energy: -301.081306
where:
bonds (distance) C4'-P energy: -57.455
bonds (distance) P-C4' energy: -72.272
flat angles C4'-P-C4' energy: -64.628
flat angles P-C4'-P energy: -42.937
tors. eta vs tors. theta energy: -63.790
Dist. restrs. and SS energy: 1.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -828.766483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.766483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.098174 (E_RNA)
where:
Base-Base interactions energy: -539.425
where: short stacking energy: -220.812
Base-Backbone interact. energy: -1.556
local terms energy: -288.116933
where:
bonds (distance) C4'-P energy: -62.546
bonds (distance) P-C4' energy: -71.277
flat angles C4'-P-C4' energy: -67.054
flat angles P-C4'-P energy: -38.447
tors. eta vs tors. theta energy: -48.792
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -820.758579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.758579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.310929 (E_RNA)
where:
Base-Base interactions energy: -539.013
where: short stacking energy: -225.745
Base-Backbone interact. energy: -1.213
local terms energy: -283.085568
where:
bonds (distance) C4'-P energy: -56.434
bonds (distance) P-C4' energy: -65.597
flat angles C4'-P-C4' energy: -68.106
flat angles P-C4'-P energy: -41.712
tors. eta vs tors. theta energy: -51.236
Dist. restrs. and SS energy: 2.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -775.549824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.549824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.240522 (E_RNA)
where:
Base-Base interactions energy: -510.546
where: short stacking energy: -206.979
Base-Backbone interact. energy: -2.279
local terms energy: -263.415611
where:
bonds (distance) C4'-P energy: -62.322
bonds (distance) P-C4' energy: -61.852
flat angles C4'-P-C4' energy: -53.124
flat angles P-C4'-P energy: -36.165
tors. eta vs tors. theta energy: -49.954
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: 10, replica: 1
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -709.183966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.183966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.664572 (E_RNA)
where:
Base-Base interactions energy: -501.535
where: short stacking energy: -202.334
Base-Backbone interact. energy: -0.944
local terms energy: -208.186024
where:
bonds (distance) C4'-P energy: -42.651
bonds (distance) P-C4' energy: -52.802
flat angles C4'-P-C4' energy: -44.010
flat angles P-C4'-P energy: -36.507
tors. eta vs tors. theta energy: -32.216
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -1217.707671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.707671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.112202 (E_RNA)
where:
Base-Base interactions energy: -821.877
where: short stacking energy: -358.877
Base-Backbone interact. energy: -1.109
local terms energy: -395.126474
where:
bonds (distance) C4'-P energy: -69.867
bonds (distance) P-C4' energy: -75.571
flat angles C4'-P-C4' energy: -82.760
flat angles P-C4'-P energy: -61.506
tors. eta vs tors. theta energy: -105.421
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: 9
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -1196.535986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.535986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.447558 (E_RNA)
where:
Base-Base interactions energy: -841.674
where: short stacking energy: -358.739
Base-Backbone interact. energy: -0.812
local terms energy: -354.961396
where:
bonds (distance) C4'-P energy: -69.084
bonds (distance) P-C4' energy: -62.565
flat angles C4'-P-C4' energy: -74.340
flat angles P-C4'-P energy: -47.648
tors. eta vs tors. theta energy: -101.325
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: 3, replica: 10
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -1170.062884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.062884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.538073 (E_RNA)
where:
Base-Base interactions energy: -819.003
where: short stacking energy: -348.618
Base-Backbone interact. energy: -1.782
local terms energy: -349.752949
where:
bonds (distance) C4'-P energy: -58.857
bonds (distance) P-C4' energy: -61.514
flat angles C4'-P-C4' energy: -86.274
flat angles P-C4'-P energy: -41.671
tors. eta vs tors. theta energy: -101.437
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: 4, replica: 7
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -1099.681021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.681021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.193667 (E_RNA)
where:
Base-Base interactions energy: -759.134
where: short stacking energy: -321.181
Base-Backbone interact. energy: -0.190
local terms energy: -340.870082
where:
bonds (distance) C4'-P energy: -59.978
bonds (distance) P-C4' energy: -66.798
flat angles C4'-P-C4' energy: -80.638
flat angles P-C4'-P energy: -43.732
tors. eta vs tors. theta energy: -89.724
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: 5, replica: 3
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -1018.565706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.565706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.294184 (E_RNA)
where:
Base-Base interactions energy: -695.645
where: short stacking energy: -306.466
Base-Backbone interact. energy: 1.443
local terms energy: -325.092415
where:
bonds (distance) C4'-P energy: -64.026
bonds (distance) P-C4' energy: -70.201
flat angles C4'-P-C4' energy: -68.081
flat angles P-C4'-P energy: -41.926
tors. eta vs tors. theta energy: -80.857
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: 6, replica: 2
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -937.886898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.886898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.777631 (E_RNA)
where:
Base-Base interactions energy: -647.073
where: short stacking energy: -270.228
Base-Backbone interact. energy: -1.053
local terms energy: -290.651001
where:
bonds (distance) C4'-P energy: -47.718
bonds (distance) P-C4' energy: -67.736
flat angles C4'-P-C4' energy: -68.938
flat angles P-C4'-P energy: -38.292
tors. eta vs tors. theta energy: -67.967
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: 8
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -890.842928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.842928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.920473 (E_RNA)
where:
Base-Base interactions energy: -588.403
where: short stacking energy: -252.110
Base-Backbone interact. energy: -0.266
local terms energy: -305.251017
where:
bonds (distance) C4'-P energy: -66.278
bonds (distance) P-C4' energy: -61.606
flat angles C4'-P-C4' energy: -64.539
flat angles P-C4'-P energy: -48.291
tors. eta vs tors. theta energy: -64.537
Dist. restrs. and SS energy: 3.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -813.810134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.810134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.239552 (E_RNA)
where:
Base-Base interactions energy: -542.715
where: short stacking energy: -198.341
Base-Backbone interact. energy: 0.209
local terms energy: -272.734285
where:
bonds (distance) C4'-P energy: -61.127
bonds (distance) P-C4' energy: -60.962
flat angles C4'-P-C4' energy: -66.919
flat angles P-C4'-P energy: -40.646
tors. eta vs tors. theta energy: -43.081
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -767.100044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.100044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.422564 (E_RNA)
where:
Base-Base interactions energy: -525.034
where: short stacking energy: -222.695
Base-Backbone interact. energy: 1.257
local terms energy: -243.645388
where:
bonds (distance) C4'-P energy: -41.233
bonds (distance) P-C4' energy: -67.635
flat angles C4'-P-C4' energy: -55.538
flat angles P-C4'-P energy: -32.024
tors. eta vs tors. theta energy: -47.215
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -741.728213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.728213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.264729 (E_RNA)
where:
Base-Base interactions energy: -480.775
where: short stacking energy: -196.994
Base-Backbone interact. energy: 6.093
local terms energy: -268.582885
where:
bonds (distance) C4'-P energy: -58.074
bonds (distance) P-C4' energy: -67.527
flat angles C4'-P-C4' energy: -62.706
flat angles P-C4'-P energy: -40.646
tors. eta vs tors. theta energy: -39.630
Dist. restrs. and SS energy: 1.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -1214.135571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.135571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.428214 (E_RNA)
where:
Base-Base interactions energy: -842.906
where: short stacking energy: -367.571
Base-Backbone interact. energy: -0.960
local terms energy: -370.561326
where:
bonds (distance) C4'-P energy: -59.420
bonds (distance) P-C4' energy: -68.418
flat angles C4'-P-C4' energy: -81.986
flat angles P-C4'-P energy: -49.673
tors. eta vs tors. theta energy: -111.063
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -1227.413340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.413340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.692495 (E_RNA)
where:
Base-Base interactions energy: -849.885
where: short stacking energy: -357.816
Base-Backbone interact. energy: -2.529
local terms energy: -375.278701
where:
bonds (distance) C4'-P energy: -72.363
bonds (distance) P-C4' energy: -71.532
flat angles C4'-P-C4' energy: -83.979
flat angles P-C4'-P energy: -39.657
tors. eta vs tors. theta energy: -107.748
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: 10
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -1163.548488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.548488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.886409 (E_RNA)
where:
Base-Base interactions energy: -818.501
where: short stacking energy: -339.820
Base-Backbone interact. energy: -1.283
local terms energy: -344.102194
where:
bonds (distance) C4'-P energy: -55.179
bonds (distance) P-C4' energy: -68.060
flat angles C4'-P-C4' energy: -79.529
flat angles P-C4'-P energy: -46.914
tors. eta vs tors. theta energy: -94.421
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: 4, replica: 7
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -1112.954724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.954724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.187732 (E_RNA)
where:
Base-Base interactions energy: -768.998
where: short stacking energy: -344.083
Base-Backbone interact. energy: -1.348
local terms energy: -343.842327
where:
bonds (distance) C4'-P energy: -65.771
bonds (distance) P-C4' energy: -69.684
flat angles C4'-P-C4' energy: -75.837
flat angles P-C4'-P energy: -40.427
tors. eta vs tors. theta energy: -92.124
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: 5, replica: 3
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -1006.345586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.345586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.784873 (E_RNA)
where:
Base-Base interactions energy: -685.836
where: short stacking energy: -288.533
Base-Backbone interact. energy: -0.639
local terms energy: -320.310215
where:
bonds (distance) C4'-P energy: -62.292
bonds (distance) P-C4' energy: -60.717
flat angles C4'-P-C4' energy: -73.389
flat angles P-C4'-P energy: -46.532
tors. eta vs tors. theta energy: -77.380
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -942.181785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.181785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.863775 (E_RNA)
where:
Base-Base interactions energy: -640.826
where: short stacking energy: -261.543
Base-Backbone interact. energy: 0.386
local terms energy: -303.423525
where:
bonds (distance) C4'-P energy: -54.875
bonds (distance) P-C4' energy: -61.773
flat angles C4'-P-C4' energy: -71.828
flat angles P-C4'-P energy: -45.952
tors. eta vs tors. theta energy: -68.996
Dist. restrs. and SS energy: 1.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -926.957066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.957066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.140222 (E_RNA)
where:
Base-Base interactions energy: -637.913
where: short stacking energy: -280.760
Base-Backbone interact. energy: -0.719
local terms energy: -290.509080
where:
bonds (distance) C4'-P energy: -58.811
bonds (distance) P-C4' energy: -60.277
flat angles C4'-P-C4' energy: -69.067
flat angles P-C4'-P energy: -32.420
tors. eta vs tors. theta energy: -69.934
Dist. restrs. and SS energy: 2.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -822.506317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.506317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.873172 (E_RNA)
where:
Base-Base interactions energy: -533.454
where: short stacking energy: -223.423
Base-Backbone interact. energy: -1.165
local terms energy: -288.253965
where:
bonds (distance) C4'-P energy: -67.717
bonds (distance) P-C4' energy: -62.573
flat angles C4'-P-C4' energy: -62.134
flat angles P-C4'-P energy: -38.153
tors. eta vs tors. theta energy: -57.677
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: 9, replica: 6
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -785.396728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.396728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.213322 (E_RNA)
where:
Base-Base interactions energy: -528.184
where: short stacking energy: -244.618
Base-Backbone interact. energy: -1.290
local terms energy: -256.740269
where:
bonds (distance) C4'-P energy: -56.205
bonds (distance) P-C4' energy: -61.412
flat angles C4'-P-C4' energy: -59.622
flat angles P-C4'-P energy: -21.234
tors. eta vs tors. theta energy: -58.267
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: 10, replica: 1
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -742.724187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.724187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.165679 (E_RNA)
where:
Base-Base interactions energy: -522.371
where: short stacking energy: -226.057
Base-Backbone interact. energy: -0.110
local terms energy: -220.685016
where:
bonds (distance) C4'-P energy: -49.041
bonds (distance) P-C4' energy: -53.451
flat angles C4'-P-C4' energy: -45.493
flat angles P-C4'-P energy: -26.468
tors. eta vs tors. theta energy: -46.233
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: 1, replica: 4
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -1228.547503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.547503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.049228 (E_RNA)
where:
Base-Base interactions energy: -864.531
where: short stacking energy: -361.191
Base-Backbone interact. energy: 0.467
local terms energy: -364.985166
where:
bonds (distance) C4'-P energy: -61.847
bonds (distance) P-C4' energy: -69.058
flat angles C4'-P-C4' energy: -82.213
flat angles P-C4'-P energy: -51.002
tors. eta vs tors. theta energy: -100.865
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: 2, replica: 9
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -1213.897351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.897351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.537001 (E_RNA)
where:
Base-Base interactions energy: -841.155
where: short stacking energy: -345.423
Base-Backbone interact. energy: 0.811
local terms energy: -374.193119
where:
bonds (distance) C4'-P energy: -61.243
bonds (distance) P-C4' energy: -67.407
flat angles C4'-P-C4' energy: -82.642
flat angles P-C4'-P energy: -60.462
tors. eta vs tors. theta energy: -102.440
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -1174.704375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.704375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.325519 (E_RNA)
where:
Base-Base interactions energy: -813.227
where: short stacking energy: -349.321
Base-Backbone interact. energy: -0.514
local terms energy: -361.585237
where:
bonds (distance) C4'-P energy: -71.271
bonds (distance) P-C4' energy: -74.005
flat angles C4'-P-C4' energy: -71.622
flat angles P-C4'-P energy: -46.056
tors. eta vs tors. theta energy: -98.630
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: 7
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -1116.480669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.480669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.229557 (E_RNA)
where:
Base-Base interactions energy: -771.191
where: short stacking energy: -333.449
Base-Backbone interact. energy: -1.036
local terms energy: -345.002699
where:
bonds (distance) C4'-P energy: -60.329
bonds (distance) P-C4' energy: -65.324
flat angles C4'-P-C4' energy: -71.891
flat angles P-C4'-P energy: -53.272
tors. eta vs tors. theta energy: -94.187
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -984.457179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.457179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.779508 (E_RNA)
where:
Base-Base interactions energy: -677.695
where: short stacking energy: -292.835
Base-Backbone interact. energy: -1.054
local terms energy: -306.031159
where:
bonds (distance) C4'-P energy: -52.694
bonds (distance) P-C4' energy: -71.215
flat angles C4'-P-C4' energy: -59.878
flat angles P-C4'-P energy: -44.190
tors. eta vs tors. theta energy: -78.054
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: 6, replica: 8
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -936.782555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.782555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.508715 (E_RNA)
where:
Base-Base interactions energy: -635.676
where: short stacking energy: -274.256
Base-Backbone interact. energy: 0.779
local terms energy: -303.611776
where:
bonds (distance) C4'-P energy: -67.635
bonds (distance) P-C4' energy: -66.163
flat angles C4'-P-C4' energy: -62.871
flat angles P-C4'-P energy: -41.637
tors. eta vs tors. theta energy: -65.306
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -891.120978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.120978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.745195 (E_RNA)
where:
Base-Base interactions energy: -609.902
where: short stacking energy: -245.735
Base-Backbone interact. energy: -1.359
local terms energy: -281.484023
where:
bonds (distance) C4'-P energy: -59.948
bonds (distance) P-C4' energy: -64.409
flat angles C4'-P-C4' energy: -63.316
flat angles P-C4'-P energy: -38.786
tors. eta vs tors. theta energy: -55.024
Dist. restrs. and SS energy: 1.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -807.164775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.164775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.096600 (E_RNA)
where:
Base-Base interactions energy: -539.297
where: short stacking energy: -232.858
Base-Backbone interact. energy: 2.433
local terms energy: -271.233204
where:
bonds (distance) C4'-P energy: -57.061
bonds (distance) P-C4' energy: -63.718
flat angles C4'-P-C4' energy: -59.564
flat angles P-C4'-P energy: -41.916
tors. eta vs tors. theta energy: -48.974
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -747.184298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.184298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.215231 (E_RNA)
where:
Base-Base interactions energy: -511.519
where: short stacking energy: -219.777
Base-Backbone interact. energy: 0.161
local terms energy: -236.858153
where:
bonds (distance) C4'-P energy: -54.322
bonds (distance) P-C4' energy: -46.449
flat angles C4'-P-C4' energy: -53.371
flat angles P-C4'-P energy: -33.320
tors. eta vs tors. theta energy: -49.396
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -742.770155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.770155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.374753 (E_RNA)
where:
Base-Base interactions energy: -502.946
where: short stacking energy: -219.902
Base-Backbone interact. energy: 3.496
local terms energy: -244.925538
where:
bonds (distance) C4'-P energy: -56.494
bonds (distance) P-C4' energy: -49.069
flat angles C4'-P-C4' energy: -40.486
flat angles P-C4'-P energy: -48.433
tors. eta vs tors. theta energy: -50.442
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: 1, replica: 4
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -1214.756385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.756385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.069499 (E_RNA)
where:
Base-Base interactions energy: -837.475
where: short stacking energy: -355.176
Base-Backbone interact. energy: -1.636
local terms energy: -375.958774
where:
bonds (distance) C4'-P energy: -71.406
bonds (distance) P-C4' energy: -69.841
flat angles C4'-P-C4' energy: -82.957
flat angles P-C4'-P energy: -47.918
tors. eta vs tors. theta energy: -103.837
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -1220.299012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.299012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.427106 (E_RNA)
where:
Base-Base interactions energy: -847.245
where: short stacking energy: -347.386
Base-Backbone interact. energy: -2.548
local terms energy: -371.633984
where:
bonds (distance) C4'-P energy: -69.341
bonds (distance) P-C4' energy: -59.926
flat angles C4'-P-C4' energy: -81.386
flat angles P-C4'-P energy: -56.127
tors. eta vs tors. theta energy: -104.854
Dist. restrs. and SS energy: 1.128 (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: 10
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -1152.556152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.556152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.239146 (E_RNA)
where:
Base-Base interactions energy: -800.178
where: short stacking energy: -331.658
Base-Backbone interact. energy: -4.097
local terms energy: -348.963653
where:
bonds (distance) C4'-P energy: -68.556
bonds (distance) P-C4' energy: -61.675
flat angles C4'-P-C4' energy: -70.348
flat angles P-C4'-P energy: -44.709
tors. eta vs tors. theta energy: -103.676
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -1129.495050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.495050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.863896 (E_RNA)
where:
Base-Base interactions energy: -780.913
where: short stacking energy: -351.815
Base-Backbone interact. energy: -2.107
local terms energy: -346.844826
where:
bonds (distance) C4'-P energy: -71.059
bonds (distance) P-C4' energy: -57.405
flat angles C4'-P-C4' energy: -78.567
flat angles P-C4'-P energy: -38.331
tors. eta vs tors. theta energy: -101.482
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -1003.154375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.154375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.720750 (E_RNA)
where:
Base-Base interactions energy: -670.962
where: short stacking energy: -279.440
Base-Backbone interact. energy: 0.240
local terms energy: -332.998565
where:
bonds (distance) C4'-P energy: -62.867
bonds (distance) P-C4' energy: -68.598
flat angles C4'-P-C4' energy: -74.031
flat angles P-C4'-P energy: -46.869
tors. eta vs tors. theta energy: -80.634
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -953.560563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.560563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.844717 (E_RNA)
where:
Base-Base interactions energy: -657.989
where: short stacking energy: -277.465
Base-Backbone interact. energy: -1.880
local terms energy: -293.975148
where:
bonds (distance) C4'-P energy: -56.252
bonds (distance) P-C4' energy: -49.095
flat angles C4'-P-C4' energy: -70.545
flat angles P-C4'-P energy: -46.189
tors. eta vs tors. theta energy: -71.895
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -874.264432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.264432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.748623 (E_RNA)
where:
Base-Base interactions energy: -593.236
where: short stacking energy: -236.647
Base-Backbone interact. energy: 2.676
local terms energy: -284.187920
where:
bonds (distance) C4'-P energy: -49.943
bonds (distance) P-C4' energy: -66.522
flat angles C4'-P-C4' energy: -58.796
flat angles P-C4'-P energy: -44.923
tors. eta vs tors. theta energy: -64.004
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -797.433500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.433500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.520961 (E_RNA)
where:
Base-Base interactions energy: -525.337
where: short stacking energy: -229.459
Base-Backbone interact. energy: -1.260
local terms energy: -273.923713
where:
bonds (distance) C4'-P energy: -65.897
bonds (distance) P-C4' energy: -44.716
flat angles C4'-P-C4' energy: -67.665
flat angles P-C4'-P energy: -34.076
tors. eta vs tors. theta energy: -61.569
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: 9, replica: 1
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -778.728735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.728735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.304269 (E_RNA)
where:
Base-Base interactions energy: -506.913
where: short stacking energy: -203.031
Base-Backbone interact. energy: 1.304
local terms energy: -274.695716
where:
bonds (distance) C4'-P energy: -48.382
bonds (distance) P-C4' energy: -62.135
flat angles C4'-P-C4' energy: -64.435
flat angles P-C4'-P energy: -42.076
tors. eta vs tors. theta energy: -57.668
Dist. restrs. and SS energy: 1.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -757.862992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.862992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.794989 (E_RNA)
where:
Base-Base interactions energy: -499.298
where: short stacking energy: -211.720
Base-Backbone interact. energy: -0.450
local terms energy: -260.046569
where:
bonds (distance) C4'-P energy: -45.622
bonds (distance) P-C4' energy: -57.161
flat angles C4'-P-C4' energy: -59.578
flat angles P-C4'-P energy: -35.522
tors. eta vs tors. theta energy: -62.163
Dist. restrs. and SS energy: 1.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -1235.894507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.894507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.466088 (E_RNA)
where:
Base-Base interactions energy: -862.126
where: short stacking energy: -380.142
Base-Backbone interact. energy: -2.816
local terms energy: -371.523431
where:
bonds (distance) C4'-P energy: -68.268
bonds (distance) P-C4' energy: -66.223
flat angles C4'-P-C4' energy: -78.852
flat angles P-C4'-P energy: -50.775
tors. eta vs tors. theta energy: -107.406
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: 2, replica: 9
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -1223.709841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.709841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.670716 (E_RNA)
where:
Base-Base interactions energy: -843.513
where: short stacking energy: -357.490
Base-Backbone interact. energy: -0.861
local terms energy: -380.297249
where:
bonds (distance) C4'-P energy: -61.723
bonds (distance) P-C4' energy: -70.968
flat angles C4'-P-C4' energy: -79.945
flat angles P-C4'-P energy: -59.723
tors. eta vs tors. theta energy: -107.938
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: 3, replica: 10
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -1137.526590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.526590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.970214 (E_RNA)
where:
Base-Base interactions energy: -799.013
where: short stacking energy: -320.324
Base-Backbone interact. energy: -1.832
local terms energy: -337.124952
where:
bonds (distance) C4'-P energy: -68.132
bonds (distance) P-C4' energy: -58.638
flat angles C4'-P-C4' energy: -77.988
flat angles P-C4'-P energy: -35.673
tors. eta vs tors. theta energy: -96.693
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -1114.397221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.397221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.818585 (E_RNA)
where:
Base-Base interactions energy: -785.972
where: short stacking energy: -338.119
Base-Backbone interact. energy: -3.155
local terms energy: -325.692412
where:
bonds (distance) C4'-P energy: -56.767
bonds (distance) P-C4' energy: -55.246
flat angles C4'-P-C4' energy: -72.763
flat angles P-C4'-P energy: -42.556
tors. eta vs tors. theta energy: -98.361
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -983.929847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.929847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.453993 (E_RNA)
where:
Base-Base interactions energy: -669.488
where: short stacking energy: -287.876
Base-Backbone interact. energy: -0.620
local terms energy: -314.345512
where:
bonds (distance) C4'-P energy: -60.991
bonds (distance) P-C4' energy: -60.765
flat angles C4'-P-C4' energy: -65.642
flat angles P-C4'-P energy: -52.403
tors. eta vs tors. theta energy: -74.545
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: 6, replica: 8
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -979.270341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.270341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.344361 (E_RNA)
where:
Base-Base interactions energy: -670.416
where: short stacking energy: -297.082
Base-Backbone interact. energy: 1.804
local terms energy: -311.732382
where:
bonds (distance) C4'-P energy: -48.873
bonds (distance) P-C4' energy: -60.084
flat angles C4'-P-C4' energy: -74.521
flat angles P-C4'-P energy: -45.587
tors. eta vs tors. theta energy: -82.667
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: 7, replica: 2
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -874.189209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.189209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.626229 (E_RNA)
where:
Base-Base interactions energy: -607.780
where: short stacking energy: -249.179
Base-Backbone interact. energy: -1.073
local terms energy: -265.772753
where:
bonds (distance) C4'-P energy: -50.033
bonds (distance) P-C4' energy: -64.091
flat angles C4'-P-C4' energy: -70.243
flat angles P-C4'-P energy: -25.221
tors. eta vs tors. theta energy: -56.184
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -834.515278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.515278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.065772 (E_RNA)
where:
Base-Base interactions energy: -576.373
where: short stacking energy: -260.973
Base-Backbone interact. energy: -1.880
local terms energy: -257.812571
where:
bonds (distance) C4'-P energy: -55.762
bonds (distance) P-C4' energy: -52.036
flat angles C4'-P-C4' energy: -69.556
flat angles P-C4'-P energy: -30.570
tors. eta vs tors. theta energy: -49.889
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -806.367971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.367971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.440036 (E_RNA)
where:
Base-Base interactions energy: -579.989
where: short stacking energy: -232.057
Base-Backbone interact. energy: -1.462
local terms energy: -225.989625
where:
bonds (distance) C4'-P energy: -36.505
bonds (distance) P-C4' energy: -61.219
flat angles C4'-P-C4' energy: -57.761
flat angles P-C4'-P energy: -29.563
tors. eta vs tors. theta energy: -40.942
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: 10, replica: 6
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -759.220373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.220373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.139627 (E_RNA)
where:
Base-Base interactions energy: -498.359
where: short stacking energy: -211.109
Base-Backbone interact. energy: -0.250
local terms energy: -262.530011
where:
bonds (distance) C4'-P energy: -65.875
bonds (distance) P-C4' energy: -64.441
flat angles C4'-P-C4' energy: -56.220
flat angles P-C4'-P energy: -35.845
tors. eta vs tors. theta energy: -40.149
Dist. restrs. and SS energy: 1.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -1263.624347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.624347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.942730 (E_RNA)
where:
Base-Base interactions energy: -884.246
where: short stacking energy: -373.395
Base-Backbone interact. energy: -0.891
local terms energy: -378.805762
where:
bonds (distance) C4'-P energy: -67.171
bonds (distance) P-C4' energy: -71.920
flat angles C4'-P-C4' energy: -73.208
flat angles P-C4'-P energy: -60.333
tors. eta vs tors. theta energy: -106.173
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: 2, replica: 4
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -1201.351983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.351983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.225723 (E_RNA)
where:
Base-Base interactions energy: -811.095
where: short stacking energy: -349.630
Base-Backbone interact. energy: -0.311
local terms energy: -390.819311
where:
bonds (distance) C4'-P energy: -71.883
bonds (distance) P-C4' energy: -68.912
flat angles C4'-P-C4' energy: -82.633
flat angles P-C4'-P energy: -57.272
tors. eta vs tors. theta energy: -110.119
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: 3, replica: 10
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -1170.579703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.579703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.174952 (E_RNA)
where:
Base-Base interactions energy: -811.129
where: short stacking energy: -319.610
Base-Backbone interact. energy: -1.529
local terms energy: -358.517663
where:
bonds (distance) C4'-P energy: -64.299
bonds (distance) P-C4' energy: -73.778
flat angles C4'-P-C4' energy: -75.736
flat angles P-C4'-P energy: -51.793
tors. eta vs tors. theta energy: -92.911
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: 7
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -1120.351643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.351643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.341307 (E_RNA)
where:
Base-Base interactions energy: -793.802
where: short stacking energy: -332.486
Base-Backbone interact. energy: 0.649
local terms energy: -328.189160
where:
bonds (distance) C4'-P energy: -66.441
bonds (distance) P-C4' energy: -58.232
flat angles C4'-P-C4' energy: -70.592
flat angles P-C4'-P energy: -43.340
tors. eta vs tors. theta energy: -89.584
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: 5, replica: 3
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -1014.384131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.384131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.023870 (E_RNA)
where:
Base-Base interactions energy: -683.670
where: short stacking energy: -307.106
Base-Backbone interact. energy: -1.290
local terms energy: -330.063841
where:
bonds (distance) C4'-P energy: -65.949
bonds (distance) P-C4' energy: -61.640
flat angles C4'-P-C4' energy: -71.419
flat angles P-C4'-P energy: -43.996
tors. eta vs tors. theta energy: -87.061
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -953.400551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.400551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.959646 (E_RNA)
where:
Base-Base interactions energy: -634.308
where: short stacking energy: -274.789
Base-Backbone interact. energy: 0.420
local terms energy: -320.071955
where:
bonds (distance) C4'-P energy: -60.071
bonds (distance) P-C4' energy: -68.090
flat angles C4'-P-C4' energy: -65.663
flat angles P-C4'-P energy: -49.739
tors. eta vs tors. theta energy: -76.510
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: 7, replica: 2
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -940.927238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.927238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.993687 (E_RNA)
where:
Base-Base interactions energy: -635.113
where: short stacking energy: -256.830
Base-Backbone interact. energy: -1.079
local terms energy: -305.801620
where:
bonds (distance) C4'-P energy: -61.690
bonds (distance) P-C4' energy: -66.539
flat angles C4'-P-C4' energy: -64.049
flat angles P-C4'-P energy: -47.454
tors. eta vs tors. theta energy: -66.071
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -853.756744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.756744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.197922 (E_RNA)
where:
Base-Base interactions energy: -573.338
where: short stacking energy: -235.464
Base-Backbone interact. energy: -0.409
local terms energy: -280.451273
where:
bonds (distance) C4'-P energy: -56.457
bonds (distance) P-C4' energy: -57.333
flat angles C4'-P-C4' energy: -65.161
flat angles P-C4'-P energy: -41.167
tors. eta vs tors. theta energy: -60.333
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: 9, replica: 1
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -825.845350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.845350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.590725 (E_RNA)
where:
Base-Base interactions energy: -550.009
where: short stacking energy: -236.050
Base-Backbone interact. energy: -0.762
local terms energy: -276.820098
where:
bonds (distance) C4'-P energy: -56.014
bonds (distance) P-C4' energy: -65.573
flat angles C4'-P-C4' energy: -57.914
flat angles P-C4'-P energy: -39.764
tors. eta vs tors. theta energy: -57.556
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: 10, replica: 6
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -722.866703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.866703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.712436 (E_RNA)
where:
Base-Base interactions energy: -480.300
where: short stacking energy: -190.142
Base-Backbone interact. energy: -0.992
local terms energy: -242.421147
where:
bonds (distance) C4'-P energy: -48.389
bonds (distance) P-C4' energy: -59.955
flat angles C4'-P-C4' energy: -55.770
flat angles P-C4'-P energy: -35.219
tors. eta vs tors. theta energy: -43.088
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: 1, replica: 9
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -1261.228731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.228731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.709511 (E_RNA)
where:
Base-Base interactions energy: -873.551
where: short stacking energy: -380.429
Base-Backbone interact. energy: -1.527
local terms energy: -386.631008
where:
bonds (distance) C4'-P energy: -67.977
bonds (distance) P-C4' energy: -70.170
flat angles C4'-P-C4' energy: -86.896
flat angles P-C4'-P energy: -53.747
tors. eta vs tors. theta energy: -107.841
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: 4
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -1190.905434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.905434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.264323 (E_RNA)
where:
Base-Base interactions energy: -835.908
where: short stacking energy: -368.790
Base-Backbone interact. energy: -0.576
local terms energy: -354.780316
where:
bonds (distance) C4'-P energy: -64.450
bonds (distance) P-C4' energy: -68.268
flat angles C4'-P-C4' energy: -70.338
flat angles P-C4'-P energy: -50.319
tors. eta vs tors. theta energy: -101.406
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: 3, replica: 10
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -1176.539167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.539167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.147455 (E_RNA)
where:
Base-Base interactions energy: -828.510
where: short stacking energy: -327.574
Base-Backbone interact. energy: -1.745
local terms energy: -346.892012
where:
bonds (distance) C4'-P energy: -72.935
bonds (distance) P-C4' energy: -56.571
flat angles C4'-P-C4' energy: -76.154
flat angles P-C4'-P energy: -49.210
tors. eta vs tors. theta energy: -92.022
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -1117.808128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.808128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.218180 (E_RNA)
where:
Base-Base interactions energy: -766.062
where: short stacking energy: -337.345
Base-Backbone interact. energy: -0.382
local terms energy: -351.773956
where:
bonds (distance) C4'-P energy: -63.548
bonds (distance) P-C4' energy: -60.462
flat angles C4'-P-C4' energy: -81.848
flat angles P-C4'-P energy: -54.043
tors. eta vs tors. theta energy: -91.873
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -1031.754606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.754606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.894151 (E_RNA)
where:
Base-Base interactions energy: -694.438
where: short stacking energy: -296.728
Base-Backbone interact. energy: -1.726
local terms energy: -335.730375
where:
bonds (distance) C4'-P energy: -60.779
bonds (distance) P-C4' energy: -67.088
flat angles C4'-P-C4' energy: -69.578
flat angles P-C4'-P energy: -52.589
tors. eta vs tors. theta energy: -85.696
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -965.215083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.215083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.471288 (E_RNA)
where:
Base-Base interactions energy: -651.811
where: short stacking energy: -279.357
Base-Backbone interact. energy: 0.008
local terms energy: -313.668097
where:
bonds (distance) C4'-P energy: -60.744
bonds (distance) P-C4' energy: -57.487
flat angles C4'-P-C4' energy: -78.826
flat angles P-C4'-P energy: -38.390
tors. eta vs tors. theta energy: -78.222
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -923.235791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.235791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.718267 (E_RNA)
where:
Base-Base interactions energy: -643.374
where: short stacking energy: -275.182
Base-Backbone interact. energy: 2.650
local terms energy: -282.993976
where:
bonds (distance) C4'-P energy: -57.016
bonds (distance) P-C4' energy: -65.292
flat angles C4'-P-C4' energy: -59.114
flat angles P-C4'-P energy: -34.467
tors. eta vs tors. theta energy: -67.106
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: 8, replica: 5
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -797.943660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.943660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.513453 (E_RNA)
where:
Base-Base interactions energy: -529.171
where: short stacking energy: -247.473
Base-Backbone interact. energy: 0.739
local terms energy: -270.081295
where:
bonds (distance) C4'-P energy: -56.587
bonds (distance) P-C4' energy: -59.444
flat angles C4'-P-C4' energy: -53.370
flat angles P-C4'-P energy: -39.491
tors. eta vs tors. theta energy: -61.189
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -773.538429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.538429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.558854 (E_RNA)
where:
Base-Base interactions energy: -509.905
where: short stacking energy: -206.728
Base-Backbone interact. energy: -0.961
local terms energy: -263.692662
where:
bonds (distance) C4'-P energy: -63.290
bonds (distance) P-C4' energy: -56.353
flat angles C4'-P-C4' energy: -58.602
flat angles P-C4'-P energy: -38.509
tors. eta vs tors. theta energy: -46.938
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -724.140911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.140911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.094819 (E_RNA)
where:
Base-Base interactions energy: -475.949
where: short stacking energy: -195.879
Base-Backbone interact. energy: -0.229
local terms energy: -248.916331
where:
bonds (distance) C4'-P energy: -60.992
bonds (distance) P-C4' energy: -58.027
flat angles C4'-P-C4' energy: -52.632
flat angles P-C4'-P energy: -31.500
tors. eta vs tors. theta energy: -45.764
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: 1, replica: 9
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -1252.083736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.083736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.403640 (E_RNA)
where:
Base-Base interactions energy: -878.163
where: short stacking energy: -377.620
Base-Backbone interact. energy: -2.603
local terms energy: -371.637848
where:
bonds (distance) C4'-P energy: -61.166
bonds (distance) P-C4' energy: -67.734
flat angles C4'-P-C4' energy: -78.107
flat angles P-C4'-P energy: -55.329
tors. eta vs tors. theta energy: -109.302
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -1207.831364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.831364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.000809 (E_RNA)
where:
Base-Base interactions energy: -839.747
where: short stacking energy: -364.983
Base-Backbone interact. energy: -2.092
local terms energy: -366.161138
where:
bonds (distance) C4'-P energy: -72.996
bonds (distance) P-C4' energy: -51.624
flat angles C4'-P-C4' energy: -76.139
flat angles P-C4'-P energy: -57.515
tors. eta vs tors. theta energy: -107.889
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: 3, replica: 10
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -1180.413483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.413483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.629932 (E_RNA)
where:
Base-Base interactions energy: -830.898
where: short stacking energy: -333.043
Base-Backbone interact. energy: -0.530
local terms energy: -349.201956
where:
bonds (distance) C4'-P energy: -57.687
bonds (distance) P-C4' energy: -73.537
flat angles C4'-P-C4' energy: -75.052
flat angles P-C4'-P energy: -49.667
tors. eta vs tors. theta energy: -93.259
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -1084.806639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.806639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.548441 (E_RNA)
where:
Base-Base interactions energy: -745.749
where: short stacking energy: -329.579
Base-Backbone interact. energy: -1.019
local terms energy: -338.780071
where:
bonds (distance) C4'-P energy: -58.805
bonds (distance) P-C4' energy: -66.203
flat angles C4'-P-C4' energy: -74.252
flat angles P-C4'-P energy: -49.463
tors. eta vs tors. theta energy: -90.057
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -1010.921918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.921918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.538594 (E_RNA)
where:
Base-Base interactions energy: -677.809
where: short stacking energy: -299.222
Base-Backbone interact. energy: -0.135
local terms energy: -333.594461
where:
bonds (distance) C4'-P energy: -64.437
bonds (distance) P-C4' energy: -63.721
flat angles C4'-P-C4' energy: -66.305
flat angles P-C4'-P energy: -44.787
tors. eta vs tors. theta energy: -94.344
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: 6, replica: 2
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -954.146302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.146302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.710674 (E_RNA)
where:
Base-Base interactions energy: -655.229
where: short stacking energy: -268.521
Base-Backbone interact. energy: -0.671
local terms energy: -298.810369
where:
bonds (distance) C4'-P energy: -61.989
bonds (distance) P-C4' energy: -57.954
flat angles C4'-P-C4' energy: -56.816
flat angles P-C4'-P energy: -50.769
tors. eta vs tors. theta energy: -71.283
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: 8
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -942.463130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.463130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.549788 (E_RNA)
where:
Base-Base interactions energy: -620.385
where: short stacking energy: -268.877
Base-Backbone interact. energy: -1.273
local terms energy: -321.890899
where:
bonds (distance) C4'-P energy: -62.667
bonds (distance) P-C4' energy: -64.678
flat angles C4'-P-C4' energy: -71.498
flat angles P-C4'-P energy: -43.600
tors. eta vs tors. theta energy: -79.448
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: 8, replica: 5
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -820.331373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.331373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.801222 (E_RNA)
where:
Base-Base interactions energy: -538.483
where: short stacking energy: -234.714
Base-Backbone interact. energy: 2.639
local terms energy: -285.957300
where:
bonds (distance) C4'-P energy: -59.097
bonds (distance) P-C4' energy: -60.688
flat angles C4'-P-C4' energy: -72.608
flat angles P-C4'-P energy: -40.028
tors. eta vs tors. theta energy: -53.538
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: 9, replica: 1
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -782.745951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.745951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.914429 (E_RNA)
where:
Base-Base interactions energy: -524.384
where: short stacking energy: -209.743
Base-Backbone interact. energy: -1.729
local terms energy: -257.802098
where:
bonds (distance) C4'-P energy: -65.170
bonds (distance) P-C4' energy: -55.996
flat angles C4'-P-C4' energy: -51.090
flat angles P-C4'-P energy: -36.923
tors. eta vs tors. theta energy: -48.623
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -759.273238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.273238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.780742 (E_RNA)
where:
Base-Base interactions energy: -519.826
where: short stacking energy: -240.915
Base-Backbone interact. energy: 2.941
local terms energy: -242.896408
where:
bonds (distance) C4'-P energy: -34.681
bonds (distance) P-C4' energy: -55.340
flat angles C4'-P-C4' energy: -55.740
flat angles P-C4'-P energy: -45.019
tors. eta vs tors. theta energy: -52.117
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -1255.427008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.427008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.560787 (E_RNA)
where:
Base-Base interactions energy: -868.470
where: short stacking energy: -375.460
Base-Backbone interact. energy: -1.081
local terms energy: -386.009380
where:
bonds (distance) C4'-P energy: -67.430
bonds (distance) P-C4' energy: -63.483
flat angles C4'-P-C4' energy: -83.262
flat angles P-C4'-P energy: -61.211
tors. eta vs tors. theta energy: -110.624
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -1204.160802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.160802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.678474 (E_RNA)
where:
Base-Base interactions energy: -825.469
where: short stacking energy: -346.897
Base-Backbone interact. energy: -3.086
local terms energy: -376.123462
where:
bonds (distance) C4'-P energy: -73.671
bonds (distance) P-C4' energy: -72.590
flat angles C4'-P-C4' energy: -82.153
flat angles P-C4'-P energy: -53.247
tors. eta vs tors. theta energy: -94.463
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: 4
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -1159.578776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.578776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.685073 (E_RNA)
where:
Base-Base interactions energy: -806.130
where: short stacking energy: -357.841
Base-Backbone interact. energy: -1.815
local terms energy: -352.740250
where:
bonds (distance) C4'-P energy: -57.161
bonds (distance) P-C4' energy: -63.728
flat angles C4'-P-C4' energy: -78.146
flat angles P-C4'-P energy: -53.768
tors. eta vs tors. theta energy: -99.938
Dist. restrs. and SS energy: 1.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -1084.249727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.249727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.945474 (E_RNA)
where:
Base-Base interactions energy: -738.122
where: short stacking energy: -304.908
Base-Backbone interact. energy: 1.888
local terms energy: -348.712321
where:
bonds (distance) C4'-P energy: -68.281
bonds (distance) P-C4' energy: -58.667
flat angles C4'-P-C4' energy: -78.043
flat angles P-C4'-P energy: -49.774
tors. eta vs tors. theta energy: -93.947
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: 359
Temperature: 1.100000
Total energy: -1064.581925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.581925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.380599 (E_RNA)
where:
Base-Base interactions energy: -741.781
where: short stacking energy: -331.746
Base-Backbone interact. energy: -0.823
local terms energy: -322.776527
where:
bonds (distance) C4'-P energy: -45.950
bonds (distance) P-C4' energy: -59.155
flat angles C4'-P-C4' energy: -68.811
flat angles P-C4'-P energy: -54.866
tors. eta vs tors. theta energy: -93.995
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: 6, replica: 2
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -952.307098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.307098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.682888 (E_RNA)
where:
Base-Base interactions energy: -650.998
where: short stacking energy: -253.216
Base-Backbone interact. energy: 2.782
local terms energy: -304.467043
where:
bonds (distance) C4'-P energy: -55.575
bonds (distance) P-C4' energy: -67.384
flat angles C4'-P-C4' energy: -69.240
flat angles P-C4'-P energy: -45.984
tors. eta vs tors. theta energy: -66.284
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: 7, replica: 8
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -913.531410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.531410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.781148 (E_RNA)
where:
Base-Base interactions energy: -620.015
where: short stacking energy: -271.267
Base-Backbone interact. energy: -1.979
local terms energy: -293.787628
where:
bonds (distance) C4'-P energy: -57.321
bonds (distance) P-C4' energy: -57.400
flat angles C4'-P-C4' energy: -65.509
flat angles P-C4'-P energy: -38.950
tors. eta vs tors. theta energy: -74.606
Dist. restrs. and SS energy: 2.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -809.118190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.118190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.439653 (E_RNA)
where:
Base-Base interactions energy: -548.007
where: short stacking energy: -237.914
Base-Backbone interact. energy: -0.370
local terms energy: -261.062410
where:
bonds (distance) C4'-P energy: -65.488
bonds (distance) P-C4' energy: -49.552
flat angles C4'-P-C4' energy: -55.831
flat angles P-C4'-P energy: -43.272
tors. eta vs tors. theta energy: -46.919
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -766.529891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.529891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.117023 (E_RNA)
where:
Base-Base interactions energy: -519.970
where: short stacking energy: -209.126
Base-Backbone interact. energy: -3.722
local terms energy: -243.424805
where:
bonds (distance) C4'-P energy: -63.978
bonds (distance) P-C4' energy: -65.067
flat angles C4'-P-C4' energy: -49.029
flat angles P-C4'-P energy: -26.869
tors. eta vs tors. theta energy: -38.482
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: 10, replica: 6
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -704.286345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.286345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.557921 (E_RNA)
where:
Base-Base interactions energy: -459.145
where: short stacking energy: -183.477
Base-Backbone interact. energy: -1.817
local terms energy: -255.596449
where:
bonds (distance) C4'-P energy: -56.692
bonds (distance) P-C4' energy: -60.039
flat angles C4'-P-C4' energy: -59.796
flat angles P-C4'-P energy: -40.236
tors. eta vs tors. theta energy: -38.833
Dist. restrs. and SS energy: 12.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -1209.517688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.517688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.788075 (E_RNA)
where:
Base-Base interactions energy: -836.783
where: short stacking energy: -358.167
Base-Backbone interact. energy: -1.129
local terms energy: -371.875968
where:
bonds (distance) C4'-P energy: -74.937
bonds (distance) P-C4' energy: -74.519
flat angles C4'-P-C4' energy: -78.726
flat angles P-C4'-P energy: -48.364
tors. eta vs tors. theta energy: -95.330
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -1232.429686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.429686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.703631 (E_RNA)
where:
Base-Base interactions energy: -852.112
where: short stacking energy: -367.372
Base-Backbone interact. energy: -1.048
local terms energy: -379.543147
where:
bonds (distance) C4'-P energy: -76.154
bonds (distance) P-C4' energy: -67.641
flat angles C4'-P-C4' energy: -81.946
flat angles P-C4'-P energy: -45.568
tors. eta vs tors. theta energy: -108.235
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: 4
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -1183.182140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.182140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.197042 (E_RNA)
where:
Base-Base interactions energy: -812.266
where: short stacking energy: -359.409
Base-Backbone interact. energy: 3.706
local terms energy: -375.636963
where:
bonds (distance) C4'-P energy: -69.731
bonds (distance) P-C4' energy: -66.260
flat angles C4'-P-C4' energy: -83.129
flat angles P-C4'-P energy: -55.569
tors. eta vs tors. theta energy: -100.949
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: 7
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -1074.560925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.560925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.312264 (E_RNA)
where:
Base-Base interactions energy: -720.490
where: short stacking energy: -334.191
Base-Backbone interact. energy: -2.570
local terms energy: -352.252553
where:
bonds (distance) C4'-P energy: -65.031
bonds (distance) P-C4' energy: -72.906
flat angles C4'-P-C4' energy: -71.158
flat angles P-C4'-P energy: -41.688
tors. eta vs tors. theta energy: -101.469
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: 3
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -1047.246045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.246045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.804037 (E_RNA)
where:
Base-Base interactions energy: -709.814
where: short stacking energy: -321.596
Base-Backbone interact. energy: -0.407
local terms energy: -337.583544
where:
bonds (distance) C4'-P energy: -58.092
bonds (distance) P-C4' energy: -60.020
flat angles C4'-P-C4' energy: -75.225
flat angles P-C4'-P energy: -47.006
tors. eta vs tors. theta energy: -97.240
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: 6, replica: 2
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -978.520350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.520350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.951184 (E_RNA)
where:
Base-Base interactions energy: -686.995
where: short stacking energy: -285.929
Base-Backbone interact. energy: 0.285
local terms energy: -292.240843
where:
bonds (distance) C4'-P energy: -61.738
bonds (distance) P-C4' energy: -40.986
flat angles C4'-P-C4' energy: -67.492
flat angles P-C4'-P energy: -55.351
tors. eta vs tors. theta energy: -66.675
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -907.776803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.776803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.437931 (E_RNA)
where:
Base-Base interactions energy: -616.443
where: short stacking energy: -276.783
Base-Backbone interact. energy: -1.352
local terms energy: -290.642655
where:
bonds (distance) C4'-P energy: -58.933
bonds (distance) P-C4' energy: -55.568
flat angles C4'-P-C4' energy: -71.724
flat angles P-C4'-P energy: -37.451
tors. eta vs tors. theta energy: -66.966
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: 8, replica: 1
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -792.238107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.238107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.548289 (E_RNA)
where:
Base-Base interactions energy: -521.431
where: short stacking energy: -218.351
Base-Backbone interact. energy: -0.848
local terms energy: -275.270000
where:
bonds (distance) C4'-P energy: -63.919
bonds (distance) P-C4' energy: -58.781
flat angles C4'-P-C4' energy: -62.306
flat angles P-C4'-P energy: -35.255
tors. eta vs tors. theta energy: -55.010
Dist. restrs. and SS energy: 5.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -792.331076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.331076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.769071 (E_RNA)
where:
Base-Base interactions energy: -543.620
where: short stacking energy: -232.524
Base-Backbone interact. energy: 0.015
local terms energy: -249.164634
where:
bonds (distance) C4'-P energy: -47.978
bonds (distance) P-C4' energy: -61.956
flat angles C4'-P-C4' energy: -56.961
flat angles P-C4'-P energy: -29.066
tors. eta vs tors. theta energy: -53.204
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: 10, replica: 6
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -735.360954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.360954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.891564 (E_RNA)
where:
Base-Base interactions energy: -485.027
where: short stacking energy: -195.822
Base-Backbone interact. energy: 0.731
local terms energy: -252.595297
where:
bonds (distance) C4'-P energy: -54.705
bonds (distance) P-C4' energy: -64.265
flat angles C4'-P-C4' energy: -56.130
flat angles P-C4'-P energy: -40.645
tors. eta vs tors. theta energy: -36.851
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: 1, replica: 10
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -1211.136585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.136585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.441927 (E_RNA)
where:
Base-Base interactions energy: -822.252
where: short stacking energy: -348.282
Base-Backbone interact. energy: -1.398
local terms energy: -387.792072
where:
bonds (distance) C4'-P energy: -70.252
bonds (distance) P-C4' energy: -75.875
flat angles C4'-P-C4' energy: -81.990
flat angles P-C4'-P energy: -53.480
tors. eta vs tors. theta energy: -106.195
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -1210.327076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.327076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.176762 (E_RNA)
where:
Base-Base interactions energy: -829.277
where: short stacking energy: -357.502
Base-Backbone interact. energy: 1.199
local terms energy: -383.098033
where:
bonds (distance) C4'-P energy: -73.713
bonds (distance) P-C4' energy: -74.404
flat angles C4'-P-C4' energy: -86.971
flat angles P-C4'-P energy: -49.254
tors. eta vs tors. theta energy: -98.757
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: 3, replica: 9
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -1182.519473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.519473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.930103 (E_RNA)
where:
Base-Base interactions energy: -820.803
where: short stacking energy: -359.061
Base-Backbone interact. energy: -2.074
local terms energy: -360.053242
where:
bonds (distance) C4'-P energy: -69.226
bonds (distance) P-C4' energy: -52.783
flat angles C4'-P-C4' energy: -77.527
flat angles P-C4'-P energy: -55.427
tors. eta vs tors. theta energy: -105.089
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: 4, replica: 3
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -1096.996919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.996919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.182155 (E_RNA)
where:
Base-Base interactions energy: -747.030
where: short stacking energy: -321.707
Base-Backbone interact. energy: -1.494
local terms energy: -348.658445
where:
bonds (distance) C4'-P energy: -58.201
bonds (distance) P-C4' energy: -69.760
flat angles C4'-P-C4' energy: -81.355
flat angles P-C4'-P energy: -43.217
tors. eta vs tors. theta energy: -96.125
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -1063.397713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.397713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.206419 (E_RNA)
where:
Base-Base interactions energy: -731.718
where: short stacking energy: -327.983
Base-Backbone interact. energy: -1.304
local terms energy: -331.184290
where:
bonds (distance) C4'-P energy: -56.061
bonds (distance) P-C4' energy: -65.337
flat angles C4'-P-C4' energy: -74.302
flat angles P-C4'-P energy: -45.371
tors. eta vs tors. theta energy: -90.114
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: 6, replica: 8
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -961.328774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.328774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.006285 (E_RNA)
where:
Base-Base interactions energy: -657.342
where: short stacking energy: -274.567
Base-Backbone interact. energy: -1.770
local terms energy: -302.893941
where:
bonds (distance) C4'-P energy: -60.569
bonds (distance) P-C4' energy: -58.105
flat angles C4'-P-C4' energy: -75.662
flat angles P-C4'-P energy: -38.779
tors. eta vs tors. theta energy: -69.779
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: 2
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -954.384670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.384670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.662448 (E_RNA)
where:
Base-Base interactions energy: -647.332
where: short stacking energy: -270.415
Base-Backbone interact. energy: 2.106
local terms energy: -309.435727
where:
bonds (distance) C4'-P energy: -61.950
bonds (distance) P-C4' energy: -69.786
flat angles C4'-P-C4' energy: -62.307
flat angles P-C4'-P energy: -48.983
tors. eta vs tors. theta energy: -66.409
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: 8, replica: 5
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -851.698362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.698362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.509214 (E_RNA)
where:
Base-Base interactions energy: -561.416
where: short stacking energy: -239.392
Base-Backbone interact. energy: -1.631
local terms energy: -289.461707
where:
bonds (distance) C4'-P energy: -63.692
bonds (distance) P-C4' energy: -71.082
flat angles C4'-P-C4' energy: -66.271
flat angles P-C4'-P energy: -28.216
tors. eta vs tors. theta energy: -60.201
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -761.464606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.464606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.079524 (E_RNA)
where:
Base-Base interactions energy: -515.251
where: short stacking energy: -209.699
Base-Backbone interact. energy: 0.454
local terms energy: -247.283000
where:
bonds (distance) C4'-P energy: -51.769
bonds (distance) P-C4' energy: -54.395
flat angles C4'-P-C4' energy: -60.216
flat angles P-C4'-P energy: -33.766
tors. eta vs tors. theta energy: -47.136
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: 10, replica: 6
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -752.318340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.318340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.601878 (E_RNA)
where:
Base-Base interactions energy: -496.584
where: short stacking energy: -215.527
Base-Backbone interact. energy: -0.380
local terms energy: -255.637676
where:
bonds (distance) C4'-P energy: -57.869
bonds (distance) P-C4' energy: -54.749
flat angles C4'-P-C4' energy: -59.564
flat angles P-C4'-P energy: -33.649
tors. eta vs tors. theta energy: -49.807
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -1212.543459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.543459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.899714 (E_RNA)
where:
Base-Base interactions energy: -838.093
where: short stacking energy: -355.126
Base-Backbone interact. energy: 0.048
local terms energy: -374.853965
where:
bonds (distance) C4'-P energy: -67.382
bonds (distance) P-C4' energy: -74.082
flat angles C4'-P-C4' energy: -77.364
flat angles P-C4'-P energy: -46.113
tors. eta vs tors. theta energy: -109.913
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -1195.474378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.474378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.746690 (E_RNA)
where:
Base-Base interactions energy: -829.852
where: short stacking energy: -354.327
Base-Backbone interact. energy: -1.135
local terms energy: -364.759861
where:
bonds (distance) C4'-P energy: -66.566
bonds (distance) P-C4' energy: -75.616
flat angles C4'-P-C4' energy: -76.129
flat angles P-C4'-P energy: -46.852
tors. eta vs tors. theta energy: -99.596
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -1182.284433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.284433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.967654 (E_RNA)
where:
Base-Base interactions energy: -819.244
where: short stacking energy: -342.582
Base-Backbone interact. energy: -2.221
local terms energy: -361.502248
where:
bonds (distance) C4'-P energy: -59.414
bonds (distance) P-C4' energy: -56.863
flat angles C4'-P-C4' energy: -82.818
flat angles P-C4'-P energy: -63.344
tors. eta vs tors. theta energy: -99.063
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -1088.515789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.515789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.951933 (E_RNA)
where:
Base-Base interactions energy: -755.943
where: short stacking energy: -338.048
Base-Backbone interact. energy: -0.808
local terms energy: -332.200997
where:
bonds (distance) C4'-P energy: -44.581
bonds (distance) P-C4' energy: -55.470
flat angles C4'-P-C4' energy: -76.101
flat angles P-C4'-P energy: -51.725
tors. eta vs tors. theta energy: -104.324
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -1045.888334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.888334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.633331 (E_RNA)
where:
Base-Base interactions energy: -736.666
where: short stacking energy: -324.499
Base-Backbone interact. energy: -0.090
local terms energy: -309.877771
where:
bonds (distance) C4'-P energy: -53.276
bonds (distance) P-C4' energy: -52.904
flat angles C4'-P-C4' energy: -71.130
flat angles P-C4'-P energy: -45.514
tors. eta vs tors. theta energy: -87.054
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: 6, replica: 8
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -960.360150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.360150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.750643 (E_RNA)
where:
Base-Base interactions energy: -650.008
where: short stacking energy: -277.446
Base-Backbone interact. energy: 1.123
local terms energy: -311.865718
where:
bonds (distance) C4'-P energy: -55.744
bonds (distance) P-C4' energy: -63.899
flat angles C4'-P-C4' energy: -67.620
flat angles P-C4'-P energy: -49.204
tors. eta vs tors. theta energy: -75.398
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -945.196388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.196388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.213291 (E_RNA)
where:
Base-Base interactions energy: -646.527
where: short stacking energy: -260.377
Base-Backbone interact. energy: -1.695
local terms energy: -297.991617
where:
bonds (distance) C4'-P energy: -60.980
bonds (distance) P-C4' energy: -53.249
flat angles C4'-P-C4' energy: -78.030
flat angles P-C4'-P energy: -44.380
tors. eta vs tors. theta energy: -61.353
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: 8, replica: 5
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -873.969770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.969770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.144758 (E_RNA)
where:
Base-Base interactions energy: -612.399
where: short stacking energy: -255.344
Base-Backbone interact. energy: -1.422
local terms energy: -261.323837
where:
bonds (distance) C4'-P energy: -49.414
bonds (distance) P-C4' energy: -45.765
flat angles C4'-P-C4' energy: -53.028
flat angles P-C4'-P energy: -44.570
tors. eta vs tors. theta energy: -68.547
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -795.082860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.082860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.289445 (E_RNA)
where:
Base-Base interactions energy: -536.843
where: short stacking energy: -226.231
Base-Backbone interact. energy: 0.369
local terms energy: -259.815679
where:
bonds (distance) C4'-P energy: -58.735
bonds (distance) P-C4' energy: -58.422
flat angles C4'-P-C4' energy: -57.416
flat angles P-C4'-P energy: -34.763
tors. eta vs tors. theta energy: -50.480
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -740.722608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.722608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.751714 (E_RNA)
where:
Base-Base interactions energy: -499.610
where: short stacking energy: -205.987
Base-Backbone interact. energy: -0.037
local terms energy: -242.104633
where:
bonds (distance) C4'-P energy: -63.950
bonds (distance) P-C4' energy: -52.154
flat angles C4'-P-C4' energy: -47.649
flat angles P-C4'-P energy: -41.412
tors. eta vs tors. theta energy: -36.940
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: 1, replica: 4
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -1215.308456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.308456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.639911 (E_RNA)
where:
Base-Base interactions energy: -843.820
where: short stacking energy: -374.997
Base-Backbone interact. energy: -1.319
local terms energy: -370.500065
where:
bonds (distance) C4'-P energy: -63.182
bonds (distance) P-C4' energy: -75.698
flat angles C4'-P-C4' energy: -74.065
flat angles P-C4'-P energy: -50.837
tors. eta vs tors. theta energy: -106.718
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -1213.012869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.012869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.428744 (E_RNA)
where:
Base-Base interactions energy: -836.946
where: short stacking energy: -369.563
Base-Backbone interact. energy: -2.200
local terms energy: -374.283079
where:
bonds (distance) C4'-P energy: -69.718
bonds (distance) P-C4' energy: -72.679
flat angles C4'-P-C4' energy: -81.864
flat angles P-C4'-P energy: -41.539
tors. eta vs tors. theta energy: -108.483
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: 10
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -1165.598130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.598130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.934022 (E_RNA)
where:
Base-Base interactions energy: -816.043
where: short stacking energy: -322.410
Base-Backbone interact. energy: -0.878
local terms energy: -349.013009
where:
bonds (distance) C4'-P energy: -58.798
bonds (distance) P-C4' energy: -74.574
flat angles C4'-P-C4' energy: -73.777
flat angles P-C4'-P energy: -52.662
tors. eta vs tors. theta energy: -89.201
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -1130.239638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.239638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.889107 (E_RNA)
where:
Base-Base interactions energy: -758.837
where: short stacking energy: -346.101
Base-Backbone interact. energy: -0.141
local terms energy: -371.910849
where:
bonds (distance) C4'-P energy: -74.745
bonds (distance) P-C4' energy: -63.149
flat angles C4'-P-C4' energy: -78.625
flat angles P-C4'-P energy: -54.024
tors. eta vs tors. theta energy: -101.368
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -1048.248216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.248216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.109658 (E_RNA)
where:
Base-Base interactions energy: -738.726
where: short stacking energy: -320.370
Base-Backbone interact. energy: -1.605
local terms energy: -308.778043
where:
bonds (distance) C4'-P energy: -55.135
bonds (distance) P-C4' energy: -45.108
flat angles C4'-P-C4' energy: -68.661
flat angles P-C4'-P energy: -51.850
tors. eta vs tors. theta energy: -88.024
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: 6, replica: 2
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -971.969200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.969200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.438733 (E_RNA)
where:
Base-Base interactions energy: -667.248
where: short stacking energy: -284.354
Base-Backbone interact. energy: -1.091
local terms energy: -306.099296
where:
bonds (distance) C4'-P energy: -54.335
bonds (distance) P-C4' energy: -65.172
flat angles C4'-P-C4' energy: -73.816
flat angles P-C4'-P energy: -37.768
tors. eta vs tors. theta energy: -75.009
Dist. restrs. and SS energy: 2.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -926.976100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.976100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.271907 (E_RNA)
where:
Base-Base interactions energy: -637.516
where: short stacking energy: -250.038
Base-Backbone interact. energy: 1.533
local terms energy: -291.289472
where:
bonds (distance) C4'-P energy: -58.120
bonds (distance) P-C4' energy: -61.353
flat angles C4'-P-C4' energy: -59.371
flat angles P-C4'-P energy: -45.322
tors. eta vs tors. theta energy: -67.124
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -891.319132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.319132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.523685 (E_RNA)
where:
Base-Base interactions energy: -598.498
where: short stacking energy: -253.441
Base-Backbone interact. energy: 2.379
local terms energy: -295.404951
where:
bonds (distance) C4'-P energy: -60.884
bonds (distance) P-C4' energy: -61.906
flat angles C4'-P-C4' energy: -66.659
flat angles P-C4'-P energy: -39.605
tors. eta vs tors. theta energy: -66.351
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -775.899476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.899476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.414536 (E_RNA)
where:
Base-Base interactions energy: -526.455
where: short stacking energy: -226.806
Base-Backbone interact. energy: 2.160
local terms energy: -252.120173
where:
bonds (distance) C4'-P energy: -56.761
bonds (distance) P-C4' energy: -49.571
flat angles C4'-P-C4' energy: -50.299
flat angles P-C4'-P energy: -44.372
tors. eta vs tors. theta energy: -51.117
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -741.623290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.623290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.305969 (E_RNA)
where:
Base-Base interactions energy: -496.616
where: short stacking energy: -228.352
Base-Backbone interact. energy: 0.903
local terms energy: -246.593187
where:
bonds (distance) C4'-P energy: -58.780
bonds (distance) P-C4' energy: -51.654
flat angles C4'-P-C4' energy: -63.209
flat angles P-C4'-P energy: -26.301
tors. eta vs tors. theta energy: -46.650
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: 1, replica: 9
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -1226.290826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.290826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.613371 (E_RNA)
where:
Base-Base interactions energy: -834.503
where: short stacking energy: -353.074
Base-Backbone interact. energy: -2.661
local terms energy: -389.448899
where:
bonds (distance) C4'-P energy: -72.148
bonds (distance) P-C4' energy: -72.737
flat angles C4'-P-C4' energy: -79.944
flat angles P-C4'-P energy: -56.724
tors. eta vs tors. theta energy: -107.896
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -1188.222417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.222417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.743695 (E_RNA)
where:
Base-Base interactions energy: -836.019
where: short stacking energy: -362.187
Base-Backbone interact. energy: -1.035
local terms energy: -351.688746
where:
bonds (distance) C4'-P energy: -57.706
bonds (distance) P-C4' energy: -63.168
flat angles C4'-P-C4' energy: -81.389
flat angles P-C4'-P energy: -41.816
tors. eta vs tors. theta energy: -107.610
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: 10
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -1175.160698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.160698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.706903 (E_RNA)
where:
Base-Base interactions energy: -818.768
where: short stacking energy: -340.802
Base-Backbone interact. energy: -1.851
local terms energy: -355.088148
where:
bonds (distance) C4'-P energy: -67.022
bonds (distance) P-C4' energy: -72.775
flat angles C4'-P-C4' energy: -74.222
flat angles P-C4'-P energy: -43.957
tors. eta vs tors. theta energy: -97.112
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: 3
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -1139.986163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.986163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.187599 (E_RNA)
where:
Base-Base interactions energy: -787.992
where: short stacking energy: -337.669
Base-Backbone interact. energy: -0.665
local terms energy: -351.530356
where:
bonds (distance) C4'-P energy: -61.408
bonds (distance) P-C4' energy: -60.151
flat angles C4'-P-C4' energy: -74.625
flat angles P-C4'-P energy: -53.897
tors. eta vs tors. theta energy: -101.450
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -1046.651948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.651948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.367103 (E_RNA)
where:
Base-Base interactions energy: -725.505
where: short stacking energy: -325.414
Base-Backbone interact. energy: -0.876
local terms energy: -320.986300
where:
bonds (distance) C4'-P energy: -51.310
bonds (distance) P-C4' energy: -58.005
flat angles C4'-P-C4' energy: -74.924
flat angles P-C4'-P energy: -47.655
tors. eta vs tors. theta energy: -89.092
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: 6, replica: 2
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -975.547096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.547096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.805805 (E_RNA)
where:
Base-Base interactions energy: -658.421
where: short stacking energy: -275.484
Base-Backbone interact. energy: -0.648
local terms energy: -316.736499
where:
bonds (distance) C4'-P energy: -60.685
bonds (distance) P-C4' energy: -58.764
flat angles C4'-P-C4' energy: -73.515
flat angles P-C4'-P energy: -57.301
tors. eta vs tors. theta energy: -66.471
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -917.756302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.756302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.762577 (E_RNA)
where:
Base-Base interactions energy: -639.803
where: short stacking energy: -269.580
Base-Backbone interact. energy: -0.749
local terms energy: -278.210727
where:
bonds (distance) C4'-P energy: -34.418
bonds (distance) P-C4' energy: -62.901
flat angles C4'-P-C4' energy: -67.411
flat angles P-C4'-P energy: -43.215
tors. eta vs tors. theta energy: -70.267
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -852.626554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.626554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.189536 (E_RNA)
where:
Base-Base interactions energy: -568.601
where: short stacking energy: -251.869
Base-Backbone interact. energy: -1.516
local terms energy: -283.071814
where:
bonds (distance) C4'-P energy: -63.067
bonds (distance) P-C4' energy: -59.296
flat angles C4'-P-C4' energy: -54.645
flat angles P-C4'-P energy: -43.886
tors. eta vs tors. theta energy: -62.178
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -763.987301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.987301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.595695 (E_RNA)
where:
Base-Base interactions energy: -509.435
where: short stacking energy: -200.940
Base-Backbone interact. energy: -0.199
local terms energy: -254.961242
where:
bonds (distance) C4'-P energy: -54.351
bonds (distance) P-C4' energy: -56.239
flat angles C4'-P-C4' energy: -66.497
flat angles P-C4'-P energy: -37.138
tors. eta vs tors. theta energy: -40.737
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -787.158337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.158337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.869816 (E_RNA)
where:
Base-Base interactions energy: -508.632
where: short stacking energy: -238.562
Base-Backbone interact. energy: -0.614
local terms energy: -280.624517
where:
bonds (distance) C4'-P energy: -60.737
bonds (distance) P-C4' energy: -58.571
flat angles C4'-P-C4' energy: -60.886
flat angles P-C4'-P energy: -45.832
tors. eta vs tors. theta energy: -54.599
Dist. restrs. and SS energy: 2.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -1218.030088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.030088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.588049 (E_RNA)
where:
Base-Base interactions energy: -843.019
where: short stacking energy: -348.394
Base-Backbone interact. energy: -2.382
local terms energy: -373.186767
where:
bonds (distance) C4'-P energy: -76.269
bonds (distance) P-C4' energy: -68.163
flat angles C4'-P-C4' energy: -76.608
flat angles P-C4'-P energy: -54.911
tors. eta vs tors. theta energy: -97.235
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -1190.666795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.666795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.199113 (E_RNA)
where:
Base-Base interactions energy: -831.968
where: short stacking energy: -354.144
Base-Backbone interact. energy: -2.025
local terms energy: -357.206100
where:
bonds (distance) C4'-P energy: -68.261
bonds (distance) P-C4' energy: -63.716
flat angles C4'-P-C4' energy: -73.203
flat angles P-C4'-P energy: -46.486
tors. eta vs tors. theta energy: -105.540
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -1155.476438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.476438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.041095 (E_RNA)
where:
Base-Base interactions energy: -804.897
where: short stacking energy: -322.792
Base-Backbone interact. energy: -0.107
local terms energy: -351.037585
where:
bonds (distance) C4'-P energy: -70.536
bonds (distance) P-C4' energy: -62.311
flat angles C4'-P-C4' energy: -72.690
flat angles P-C4'-P energy: -56.216
tors. eta vs tors. theta energy: -89.285
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: 3
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -1096.024485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.024485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.979206 (E_RNA)
where:
Base-Base interactions energy: -736.032
where: short stacking energy: -314.603
Base-Backbone interact. energy: -1.501
local terms energy: -359.446236
where:
bonds (distance) C4'-P energy: -65.835
bonds (distance) P-C4' energy: -67.549
flat angles C4'-P-C4' energy: -82.571
flat angles P-C4'-P energy: -45.173
tors. eta vs tors. theta energy: -98.318
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: 7
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -1059.973746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.973746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.687032 (E_RNA)
where:
Base-Base interactions energy: -733.494
where: short stacking energy: -322.261
Base-Backbone interact. energy: 1.695
local terms energy: -328.888290
where:
bonds (distance) C4'-P energy: -57.403
bonds (distance) P-C4' energy: -54.255
flat angles C4'-P-C4' energy: -76.150
flat angles P-C4'-P energy: -50.706
tors. eta vs tors. theta energy: -90.375
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: 2
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -972.350242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.350242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.069061 (E_RNA)
where:
Base-Base interactions energy: -658.729
where: short stacking energy: -283.631
Base-Backbone interact. energy: -1.096
local terms energy: -313.244055
where:
bonds (distance) C4'-P energy: -66.074
bonds (distance) P-C4' energy: -61.635
flat angles C4'-P-C4' energy: -72.829
flat angles P-C4'-P energy: -41.124
tors. eta vs tors. theta energy: -71.581
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: 7, replica: 8
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -911.725269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.725269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.587892 (E_RNA)
where:
Base-Base interactions energy: -633.792
where: short stacking energy: -267.272
Base-Backbone interact. energy: -1.324
local terms energy: -277.471424
where:
bonds (distance) C4'-P energy: -54.855
bonds (distance) P-C4' energy: -40.020
flat angles C4'-P-C4' energy: -61.702
flat angles P-C4'-P energy: -45.892
tors. eta vs tors. theta energy: -75.002
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: 8, replica: 5
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -825.406945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.406945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.113947 (E_RNA)
where:
Base-Base interactions energy: -556.287
where: short stacking energy: -235.900
Base-Backbone interact. energy: -0.183
local terms energy: -269.643818
where:
bonds (distance) C4'-P energy: -62.798
bonds (distance) P-C4' energy: -57.952
flat angles C4'-P-C4' energy: -62.033
flat angles P-C4'-P energy: -30.587
tors. eta vs tors. theta energy: -56.274
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: 9, replica: 6
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -781.850063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.850063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.124253 (E_RNA)
where:
Base-Base interactions energy: -527.592
where: short stacking energy: -204.370
Base-Backbone interact. energy: 1.049
local terms energy: -256.580616
where:
bonds (distance) C4'-P energy: -62.021
bonds (distance) P-C4' energy: -58.839
flat angles C4'-P-C4' energy: -63.409
flat angles P-C4'-P energy: -37.546
tors. eta vs tors. theta energy: -34.766
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: 10, replica: 1
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -740.410765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.410765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.898681 (E_RNA)
where:
Base-Base interactions energy: -492.513
where: short stacking energy: -199.471
Base-Backbone interact. energy: -0.841
local terms energy: -253.544756
where:
bonds (distance) C4'-P energy: -49.456
bonds (distance) P-C4' energy: -68.038
flat angles C4'-P-C4' energy: -63.875
flat angles P-C4'-P energy: -29.881
tors. eta vs tors. theta energy: -42.295
Dist. restrs. and SS energy: 6.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -1225.431558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.431558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.906417 (E_RNA)
where:
Base-Base interactions energy: -844.832
where: short stacking energy: -351.024
Base-Backbone interact. energy: -2.188
local terms energy: -378.886759
where:
bonds (distance) C4'-P energy: -71.549
bonds (distance) P-C4' energy: -66.452
flat angles C4'-P-C4' energy: -79.553
flat angles P-C4'-P energy: -56.244
tors. eta vs tors. theta energy: -105.089
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: 4
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -1188.652395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.652395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.358818 (E_RNA)
where:
Base-Base interactions energy: -821.303
where: short stacking energy: -342.394
Base-Backbone interact. energy: -1.064
local terms energy: -366.991867
where:
bonds (distance) C4'-P energy: -66.819
bonds (distance) P-C4' energy: -79.102
flat angles C4'-P-C4' energy: -80.150
flat angles P-C4'-P energy: -44.703
tors. eta vs tors. theta energy: -96.218
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: 3
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -1159.938468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.938468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.065082 (E_RNA)
where:
Base-Base interactions energy: -782.850
where: short stacking energy: -339.127
Base-Backbone interact. energy: -1.490
local terms energy: -376.725448
where:
bonds (distance) C4'-P energy: -69.961
bonds (distance) P-C4' energy: -70.843
flat angles C4'-P-C4' energy: -78.918
flat angles P-C4'-P energy: -52.986
tors. eta vs tors. theta energy: -104.018
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -1134.313588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.313588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.154380 (E_RNA)
where:
Base-Base interactions energy: -815.147
where: short stacking energy: -314.975
Base-Backbone interact. energy: -1.190
local terms energy: -318.817418
where:
bonds (distance) C4'-P energy: -59.136
bonds (distance) P-C4' energy: -55.940
flat angles C4'-P-C4' energy: -73.075
flat angles P-C4'-P energy: -51.859
tors. eta vs tors. theta energy: -78.806
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: 5, replica: 7
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -1083.681279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.681279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.404011 (E_RNA)
where:
Base-Base interactions energy: -755.623
where: short stacking energy: -331.034
Base-Backbone interact. energy: -1.828
local terms energy: -326.952983
where:
bonds (distance) C4'-P energy: -59.354
bonds (distance) P-C4' energy: -58.165
flat angles C4'-P-C4' energy: -70.905
flat angles P-C4'-P energy: -47.345
tors. eta vs tors. theta energy: -91.184
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -984.240640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.240640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.664955 (E_RNA)
where:
Base-Base interactions energy: -676.186
where: short stacking energy: -292.251
Base-Backbone interact. energy: 0.326
local terms energy: -309.804288
where:
bonds (distance) C4'-P energy: -63.118
bonds (distance) P-C4' energy: -57.749
flat angles C4'-P-C4' energy: -65.736
flat angles P-C4'-P energy: -43.763
tors. eta vs tors. theta energy: -79.440
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -912.988568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.988568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.440587 (E_RNA)
where:
Base-Base interactions energy: -623.251
where: short stacking energy: -272.174
Base-Backbone interact. energy: -0.666
local terms energy: -289.523104
where:
bonds (distance) C4'-P energy: -58.234
bonds (distance) P-C4' energy: -60.179
flat angles C4'-P-C4' energy: -65.580
flat angles P-C4'-P energy: -36.237
tors. eta vs tors. theta energy: -69.293
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: 8, replica: 5
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -794.297307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.297307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.071594 (E_RNA)
where:
Base-Base interactions energy: -532.451
where: short stacking energy: -219.252
Base-Backbone interact. energy: 4.276
local terms energy: -266.897371
where:
bonds (distance) C4'-P energy: -63.312
bonds (distance) P-C4' energy: -58.751
flat angles C4'-P-C4' energy: -58.162
flat angles P-C4'-P energy: -36.055
tors. eta vs tors. theta energy: -50.617
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: 9, replica: 6
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -792.952340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.952340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.115597 (E_RNA)
where:
Base-Base interactions energy: -538.446
where: short stacking energy: -204.271
Base-Backbone interact. energy: 1.609
local terms energy: -257.278494
where:
bonds (distance) C4'-P energy: -66.364
bonds (distance) P-C4' energy: -49.230
flat angles C4'-P-C4' energy: -62.840
flat angles P-C4'-P energy: -37.817
tors. eta vs tors. theta energy: -41.028
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -744.477297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.477297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.413588 (E_RNA)
where:
Base-Base interactions energy: -498.385
where: short stacking energy: -207.297
Base-Backbone interact. energy: -1.988
local terms energy: -245.040964
where:
bonds (distance) C4'-P energy: -52.993
bonds (distance) P-C4' energy: -56.263
flat angles C4'-P-C4' energy: -57.811
flat angles P-C4'-P energy: -32.201
tors. eta vs tors. theta energy: -45.774
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: 1, replica: 9
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -1228.092661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.092661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.308391 (E_RNA)
where:
Base-Base interactions energy: -839.349
where: short stacking energy: -356.925
Base-Backbone interact. energy: -1.715
local terms energy: -387.244642
where:
bonds (distance) C4'-P energy: -69.748
bonds (distance) P-C4' energy: -69.660
flat angles C4'-P-C4' energy: -81.172
flat angles P-C4'-P energy: -63.991
tors. eta vs tors. theta energy: -102.673
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -1191.975199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.975199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.111081 (E_RNA)
where:
Base-Base interactions energy: -829.208
where: short stacking energy: -352.136
Base-Backbone interact. energy: -1.058
local terms energy: -362.844736
where:
bonds (distance) C4'-P energy: -58.626
bonds (distance) P-C4' energy: -69.814
flat angles C4'-P-C4' energy: -80.244
flat angles P-C4'-P energy: -53.688
tors. eta vs tors. theta energy: -100.472
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -1152.447900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.447900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.988073 (E_RNA)
where:
Base-Base interactions energy: -792.140
where: short stacking energy: -343.084
Base-Backbone interact. energy: -0.897
local terms energy: -359.950744
where:
bonds (distance) C4'-P energy: -61.672
bonds (distance) P-C4' energy: -70.686
flat angles C4'-P-C4' energy: -72.642
flat angles P-C4'-P energy: -48.335
tors. eta vs tors. theta energy: -106.616
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: 10
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -1152.401544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.401544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.652447 (E_RNA)
where:
Base-Base interactions energy: -833.257
where: short stacking energy: -333.735
Base-Backbone interact. energy: -2.864
local terms energy: -316.532047
where:
bonds (distance) C4'-P energy: -61.576
bonds (distance) P-C4' energy: -52.813
flat angles C4'-P-C4' energy: -69.459
flat angles P-C4'-P energy: -43.374
tors. eta vs tors. theta energy: -89.310
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -1043.148090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.148090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.602971 (E_RNA)
where:
Base-Base interactions energy: -727.255
where: short stacking energy: -315.092
Base-Backbone interact. energy: -0.827
local terms energy: -315.521148
where:
bonds (distance) C4'-P energy: -58.119
bonds (distance) P-C4' energy: -55.846
flat angles C4'-P-C4' energy: -67.916
flat angles P-C4'-P energy: -47.425
tors. eta vs tors. theta energy: -86.215
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -945.393186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.393186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.724511 (E_RNA)
where:
Base-Base interactions energy: -658.144
where: short stacking energy: -272.691
Base-Backbone interact. energy: 2.784
local terms energy: -292.364890
where:
bonds (distance) C4'-P energy: -61.816
bonds (distance) P-C4' energy: -55.203
flat angles C4'-P-C4' energy: -67.883
flat angles P-C4'-P energy: -36.183
tors. eta vs tors. theta energy: -71.280
Dist. restrs. and SS energy: 2.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -898.353142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.353142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.800694 (E_RNA)
where:
Base-Base interactions energy: -605.786
where: short stacking energy: -267.627
Base-Backbone interact. energy: 2.277
local terms energy: -295.291893
where:
bonds (distance) C4'-P energy: -51.402
bonds (distance) P-C4' energy: -65.770
flat angles C4'-P-C4' energy: -55.022
flat angles P-C4'-P energy: -46.175
tors. eta vs tors. theta energy: -76.923
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -822.993232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.993232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.310531 (E_RNA)
where:
Base-Base interactions energy: -564.126
where: short stacking energy: -225.598
Base-Backbone interact. energy: -0.565
local terms energy: -259.619544
where:
bonds (distance) C4'-P energy: -53.982
bonds (distance) P-C4' energy: -52.880
flat angles C4'-P-C4' energy: -61.905
flat angles P-C4'-P energy: -32.531
tors. eta vs tors. theta energy: -58.321
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: 9, replica: 5
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -800.404611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.404611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.649339 (E_RNA)
where:
Base-Base interactions energy: -525.094
where: short stacking energy: -222.368
Base-Backbone interact. energy: -1.742
local terms energy: -274.813110
where:
bonds (distance) C4'-P energy: -63.893
bonds (distance) P-C4' energy: -50.597
flat angles C4'-P-C4' energy: -57.238
flat angles P-C4'-P energy: -36.928
tors. eta vs tors. theta energy: -66.157
Dist. restrs. and SS energy: 1.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -755.903097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.903097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.717212 (E_RNA)
where:
Base-Base interactions energy: -495.812
where: short stacking energy: -207.754
Base-Backbone interact. energy: 0.281
local terms energy: -262.186713
where:
bonds (distance) C4'-P energy: -53.720
bonds (distance) P-C4' energy: -67.266
flat angles C4'-P-C4' energy: -64.502
flat angles P-C4'-P energy: -33.510
tors. eta vs tors. theta energy: -43.189
Dist. restrs. and SS energy: 1.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -1238.200179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.200179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.331333 (E_RNA)
where:
Base-Base interactions energy: -864.422
where: short stacking energy: -356.289
Base-Backbone interact. energy: -2.260
local terms energy: -371.648791
where:
bonds (distance) C4'-P energy: -74.413
bonds (distance) P-C4' energy: -71.400
flat angles C4'-P-C4' energy: -81.708
flat angles P-C4'-P energy: -45.879
tors. eta vs tors. theta energy: -98.249
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -1206.759328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.759328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.466708 (E_RNA)
where:
Base-Base interactions energy: -855.414
where: short stacking energy: -359.360
Base-Backbone interact. energy: -0.452
local terms energy: -351.601053
where:
bonds (distance) C4'-P energy: -47.637
bonds (distance) P-C4' energy: -72.590
flat angles C4'-P-C4' energy: -77.963
flat angles P-C4'-P energy: -45.557
tors. eta vs tors. theta energy: -107.855
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: 3, replica: 10
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -1203.094137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.094137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.840727 (E_RNA)
where:
Base-Base interactions energy: -867.056
where: short stacking energy: -347.855
Base-Backbone interact. energy: -2.057
local terms energy: -334.728366
where:
bonds (distance) C4'-P energy: -58.443
bonds (distance) P-C4' energy: -58.204
flat angles C4'-P-C4' energy: -70.454
flat angles P-C4'-P energy: -52.304
tors. eta vs tors. theta energy: -95.324
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -1131.794922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.794922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.715242 (E_RNA)
where:
Base-Base interactions energy: -786.449
where: short stacking energy: -334.811
Base-Backbone interact. energy: -1.169
local terms energy: -345.096892
where:
bonds (distance) C4'-P energy: -65.535
bonds (distance) P-C4' energy: -69.712
flat angles C4'-P-C4' energy: -62.826
flat angles P-C4'-P energy: -45.796
tors. eta vs tors. theta energy: -101.228
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: 7
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -1032.273987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.273987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.003211 (E_RNA)
where:
Base-Base interactions energy: -697.893
where: short stacking energy: -314.257
Base-Backbone interact. energy: 1.191
local terms energy: -336.301492
where:
bonds (distance) C4'-P energy: -68.154
bonds (distance) P-C4' energy: -58.112
flat angles C4'-P-C4' energy: -73.247
flat angles P-C4'-P energy: -47.024
tors. eta vs tors. theta energy: -89.764
Dist. restrs. and SS energy: 0.729 (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: 2
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -949.048449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.048449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.961425 (E_RNA)
where:
Base-Base interactions energy: -641.444
where: short stacking energy: -256.972
Base-Backbone interact. energy: -1.439
local terms energy: -308.078133
where:
bonds (distance) C4'-P energy: -62.607
bonds (distance) P-C4' energy: -70.266
flat angles C4'-P-C4' energy: -64.490
flat angles P-C4'-P energy: -41.652
tors. eta vs tors. theta energy: -69.063
Dist. restrs. and SS energy: 1.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -876.734154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.734154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.290031 (E_RNA)
where:
Base-Base interactions energy: -617.695
where: short stacking energy: -260.516
Base-Backbone interact. energy: 0.135
local terms energy: -259.730647
where:
bonds (distance) C4'-P energy: -41.453
bonds (distance) P-C4' energy: -58.325
flat angles C4'-P-C4' energy: -58.374
flat angles P-C4'-P energy: -42.129
tors. eta vs tors. theta energy: -59.449
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -837.118550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.118550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.440484 (E_RNA)
where:
Base-Base interactions energy: -541.313
where: short stacking energy: -209.775
Base-Backbone interact. energy: -0.242
local terms energy: -296.885211
where:
bonds (distance) C4'-P energy: -59.269
bonds (distance) P-C4' energy: -65.243
flat angles C4'-P-C4' energy: -72.328
flat angles P-C4'-P energy: -38.380
tors. eta vs tors. theta energy: -61.665
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: 9, replica: 5
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -767.734436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.734436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.481516 (E_RNA)
where:
Base-Base interactions energy: -508.483
where: short stacking energy: -217.918
Base-Backbone interact. energy: -1.197
local terms energy: -258.801669
where:
bonds (distance) C4'-P energy: -58.816
bonds (distance) P-C4' energy: -62.231
flat angles C4'-P-C4' energy: -62.248
flat angles P-C4'-P energy: -34.081
tors. eta vs tors. theta energy: -41.426
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -745.254351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.254351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.799421 (E_RNA)
where:
Base-Base interactions energy: -503.956
where: short stacking energy: -208.401
Base-Backbone interact. energy: 3.071
local terms energy: -244.914536
where:
bonds (distance) C4'-P energy: -48.046
bonds (distance) P-C4' energy: -63.977
flat angles C4'-P-C4' energy: -60.562
flat angles P-C4'-P energy: -30.056
tors. eta vs tors. theta energy: -42.273
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: 1, replica: 9
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -1220.881854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.881854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.113043 (E_RNA)
where:
Base-Base interactions energy: -853.688
where: short stacking energy: -363.276
Base-Backbone interact. energy: -0.895
local terms energy: -366.530458
where:
bonds (distance) C4'-P energy: -75.880
bonds (distance) P-C4' energy: -58.215
flat angles C4'-P-C4' energy: -74.943
flat angles P-C4'-P energy: -54.346
tors. eta vs tors. theta energy: -103.146
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -1210.609921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.609921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.692731 (E_RNA)
where:
Base-Base interactions energy: -841.039
where: short stacking energy: -363.183
Base-Backbone interact. energy: -0.652
local terms energy: -369.001019
where:
bonds (distance) C4'-P energy: -72.270
bonds (distance) P-C4' energy: -65.326
flat angles C4'-P-C4' energy: -84.066
flat angles P-C4'-P energy: -44.194
tors. eta vs tors. theta energy: -103.146
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -1212.552600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.552600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.078477 (E_RNA)
where:
Base-Base interactions energy: -853.699
where: short stacking energy: -345.724
Base-Backbone interact. energy: -0.914
local terms energy: -358.465842
where:
bonds (distance) C4'-P energy: -70.579
bonds (distance) P-C4' energy: -78.367
flat angles C4'-P-C4' energy: -62.056
flat angles P-C4'-P energy: -48.737
tors. eta vs tors. theta energy: -98.727
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -1094.824450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.824450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.766917 (E_RNA)
where:
Base-Base interactions energy: -752.142
where: short stacking energy: -319.474
Base-Backbone interact. energy: -1.588
local terms energy: -342.037007
where:
bonds (distance) C4'-P energy: -68.792
bonds (distance) P-C4' energy: -64.847
flat angles C4'-P-C4' energy: -62.130
flat angles P-C4'-P energy: -43.157
tors. eta vs tors. theta energy: -103.111
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: 5, replica: 7
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -1053.744607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.744607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.868855 (E_RNA)
where:
Base-Base interactions energy: -707.047
where: short stacking energy: -317.559
Base-Backbone interact. energy: -2.008
local terms energy: -345.813215
where:
bonds (distance) C4'-P energy: -66.445
bonds (distance) P-C4' energy: -63.323
flat angles C4'-P-C4' energy: -75.059
flat angles P-C4'-P energy: -44.083
tors. eta vs tors. theta energy: -96.903
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: 6, replica: 2
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -975.463622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.463622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.971298 (E_RNA)
where:
Base-Base interactions energy: -678.657
where: short stacking energy: -269.524
Base-Backbone interact. energy: 0.057
local terms energy: -297.371190
where:
bonds (distance) C4'-P energy: -53.985
bonds (distance) P-C4' energy: -59.162
flat angles C4'-P-C4' energy: -71.772
flat angles P-C4'-P energy: -43.501
tors. eta vs tors. theta energy: -68.951
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -865.073161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.073161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.729631 (E_RNA)
where:
Base-Base interactions energy: -611.312
where: short stacking energy: -253.682
Base-Backbone interact. energy: -1.988
local terms energy: -252.429608
where:
bonds (distance) C4'-P energy: -58.535
bonds (distance) P-C4' energy: -56.448
flat angles C4'-P-C4' energy: -61.872
flat angles P-C4'-P energy: -28.922
tors. eta vs tors. theta energy: -46.653
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -891.719676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.719676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.490936 (E_RNA)
where:
Base-Base interactions energy: -605.632
where: short stacking energy: -249.058
Base-Backbone interact. energy: -0.142
local terms energy: -286.717289
where:
bonds (distance) C4'-P energy: -57.613
bonds (distance) P-C4' energy: -65.060
flat angles C4'-P-C4' energy: -61.259
flat angles P-C4'-P energy: -37.312
tors. eta vs tors. theta energy: -65.474
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: 9, replica: 5
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -762.355616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.355616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.227021 (E_RNA)
where:
Base-Base interactions energy: -521.792
where: short stacking energy: -221.633
Base-Backbone interact. energy: 1.518
local terms energy: -242.953502
where:
bonds (distance) C4'-P energy: -56.169
bonds (distance) P-C4' energy: -51.985
flat angles C4'-P-C4' energy: -60.291
flat angles P-C4'-P energy: -35.576
tors. eta vs tors. theta energy: -38.932
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -750.750402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.750402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.728446 (E_RNA)
where:
Base-Base interactions energy: -516.827
where: short stacking energy: -227.150
Base-Backbone interact. energy: -0.701
local terms energy: -238.200316
where:
bonds (distance) C4'-P energy: -46.029
bonds (distance) P-C4' energy: -44.260
flat angles C4'-P-C4' energy: -67.104
flat angles P-C4'-P energy: -33.380
tors. eta vs tors. theta energy: -47.427
Dist. restrs. and SS energy: 4.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -1226.893542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.893542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.164021 (E_RNA)
where:
Base-Base interactions energy: -850.846
where: short stacking energy: -367.876
Base-Backbone interact. energy: -3.098
local terms energy: -373.219912
where:
bonds (distance) C4'-P energy: -64.626
bonds (distance) P-C4' energy: -68.766
flat angles C4'-P-C4' energy: -79.318
flat angles P-C4'-P energy: -55.759
tors. eta vs tors. theta energy: -104.752
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -1204.612987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.612987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.112326 (E_RNA)
where:
Base-Base interactions energy: -837.846
where: short stacking energy: -362.392
Base-Backbone interact. energy: -0.897
local terms energy: -366.369085
where:
bonds (distance) C4'-P energy: -64.597
bonds (distance) P-C4' energy: -70.092
flat angles C4'-P-C4' energy: -86.357
flat angles P-C4'-P energy: -48.673
tors. eta vs tors. theta energy: -96.651
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: 3, replica: 10
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -1179.045134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.045134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.848892 (E_RNA)
where:
Base-Base interactions energy: -815.575
where: short stacking energy: -342.992
Base-Backbone interact. energy: -3.281
local terms energy: -360.993329
where:
bonds (distance) C4'-P energy: -63.416
bonds (distance) P-C4' energy: -80.199
flat angles C4'-P-C4' energy: -77.943
flat angles P-C4'-P energy: -47.709
tors. eta vs tors. theta energy: -91.727
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: 4, replica: 3
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -1098.727316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.727316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.932323 (E_RNA)
where:
Base-Base interactions energy: -760.518
where: short stacking energy: -326.499
Base-Backbone interact. energy: -0.690
local terms energy: -337.723980
where:
bonds (distance) C4'-P energy: -62.483
bonds (distance) P-C4' energy: -64.277
flat angles C4'-P-C4' energy: -72.959
flat angles P-C4'-P energy: -40.525
tors. eta vs tors. theta energy: -97.480
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -1043.240431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.240431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.571746 (E_RNA)
where:
Base-Base interactions energy: -722.159
where: short stacking energy: -317.208
Base-Backbone interact. energy: -1.095
local terms energy: -320.317403
where:
bonds (distance) C4'-P energy: -65.145
bonds (distance) P-C4' energy: -47.885
flat angles C4'-P-C4' energy: -75.745
flat angles P-C4'-P energy: -43.601
tors. eta vs tors. theta energy: -87.940
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -984.239913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.239913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.673429 (E_RNA)
where:
Base-Base interactions energy: -670.190
where: short stacking energy: -281.068
Base-Backbone interact. energy: 0.914
local terms energy: -315.397741
where:
bonds (distance) C4'-P energy: -64.234
bonds (distance) P-C4' energy: -61.971
flat angles C4'-P-C4' energy: -68.099
flat angles P-C4'-P energy: -49.737
tors. eta vs tors. theta energy: -71.356
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -917.372571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.372571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.686855 (E_RNA)
where:
Base-Base interactions energy: -628.795
where: short stacking energy: -247.906
Base-Backbone interact. energy: -0.836
local terms energy: -288.056071
where:
bonds (distance) C4'-P energy: -55.598
bonds (distance) P-C4' energy: -65.203
flat angles C4'-P-C4' energy: -63.213
flat angles P-C4'-P energy: -37.129
tors. eta vs tors. theta energy: -66.912
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -818.826323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.826323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.655476 (E_RNA)
where:
Base-Base interactions energy: -540.826
where: short stacking energy: -227.380
Base-Backbone interact. energy: -1.176
local terms energy: -277.652895
where:
bonds (distance) C4'-P energy: -58.944
bonds (distance) P-C4' energy: -59.948
flat angles C4'-P-C4' energy: -50.995
flat angles P-C4'-P energy: -42.602
tors. eta vs tors. theta energy: -65.164
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: 9, replica: 1
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -779.964458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.964458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.196971 (E_RNA)
where:
Base-Base interactions energy: -520.893
where: short stacking energy: -224.294
Base-Backbone interact. energy: -0.186
local terms energy: -260.117747
where:
bonds (distance) C4'-P energy: -54.716
bonds (distance) P-C4' energy: -65.340
flat angles C4'-P-C4' energy: -55.436
flat angles P-C4'-P energy: -38.061
tors. eta vs tors. theta energy: -46.565
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: 10, replica: 5
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -730.163643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.163643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.439076 (E_RNA)
where:
Base-Base interactions energy: -467.092
where: short stacking energy: -188.828
Base-Backbone interact. energy: -2.032
local terms energy: -266.315357
where:
bonds (distance) C4'-P energy: -53.472
bonds (distance) P-C4' energy: -61.045
flat angles C4'-P-C4' energy: -63.726
flat angles P-C4'-P energy: -41.313
tors. eta vs tors. theta energy: -46.759
Dist. restrs. and SS energy: 5.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -1219.612379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.612379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.918342 (E_RNA)
where:
Base-Base interactions energy: -843.007
where: short stacking energy: -359.558
Base-Backbone interact. energy: -2.323
local terms energy: -374.588852
where:
bonds (distance) C4'-P energy: -67.042
bonds (distance) P-C4' energy: -68.104
flat angles C4'-P-C4' energy: -78.754
flat angles P-C4'-P energy: -54.165
tors. eta vs tors. theta energy: -106.523
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: 2, replica: 4
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -1208.914407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.914407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.276467 (E_RNA)
where:
Base-Base interactions energy: -842.454
where: short stacking energy: -366.819
Base-Backbone interact. energy: -0.795
local terms energy: -367.028077
where:
bonds (distance) C4'-P energy: -57.994
bonds (distance) P-C4' energy: -71.438
flat angles C4'-P-C4' energy: -81.115
flat angles P-C4'-P energy: -48.502
tors. eta vs tors. theta energy: -107.978
Dist. restrs. and SS energy: 1.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -1167.457943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.457943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.646905 (E_RNA)
where:
Base-Base interactions energy: -819.239
where: short stacking energy: -322.544
Base-Backbone interact. energy: 2.150
local terms energy: -350.558533
where:
bonds (distance) C4'-P energy: -69.432
bonds (distance) P-C4' energy: -64.938
flat angles C4'-P-C4' energy: -76.590
flat angles P-C4'-P energy: -51.942
tors. eta vs tors. theta energy: -87.657
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -1097.681217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.681217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.886425 (E_RNA)
where:
Base-Base interactions energy: -752.972
where: short stacking energy: -344.351
Base-Backbone interact. energy: -0.314
local terms energy: -344.600150
where:
bonds (distance) C4'-P energy: -47.649
bonds (distance) P-C4' energy: -76.555
flat angles C4'-P-C4' energy: -71.829
flat angles P-C4'-P energy: -52.293
tors. eta vs tors. theta energy: -96.273
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -1043.002876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.002876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.780254 (E_RNA)
where:
Base-Base interactions energy: -700.095
where: short stacking energy: -307.469
Base-Backbone interact. energy: -1.531
local terms energy: -342.154078
where:
bonds (distance) C4'-P energy: -67.786
bonds (distance) P-C4' energy: -62.002
flat angles C4'-P-C4' energy: -73.965
flat angles P-C4'-P energy: -45.456
tors. eta vs tors. theta energy: -92.946
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -987.168371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.168371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.882682 (E_RNA)
where:
Base-Base interactions energy: -664.647
where: short stacking energy: -282.467
Base-Backbone interact. energy: -1.959
local terms energy: -321.276696
where:
bonds (distance) C4'-P energy: -59.696
bonds (distance) P-C4' energy: -70.913
flat angles C4'-P-C4' energy: -69.832
flat angles P-C4'-P energy: -44.564
tors. eta vs tors. theta energy: -76.271
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: 7, replica: 8
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -929.578697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.578697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.478872 (E_RNA)
where:
Base-Base interactions energy: -647.658
where: short stacking energy: -278.979
Base-Backbone interact. energy: 0.080
local terms energy: -282.900788
where:
bonds (distance) C4'-P energy: -46.329
bonds (distance) P-C4' energy: -59.857
flat angles C4'-P-C4' energy: -63.117
flat angles P-C4'-P energy: -44.613
tors. eta vs tors. theta energy: -68.984
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: 8, replica: 6
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -778.636337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.636337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.701731 (E_RNA)
where:
Base-Base interactions energy: -529.893
where: short stacking energy: -215.464
Base-Backbone interact. energy: 0.194
local terms energy: -250.002712
where:
bonds (distance) C4'-P energy: -48.241
bonds (distance) P-C4' energy: -59.013
flat angles C4'-P-C4' energy: -57.226
flat angles P-C4'-P energy: -43.140
tors. eta vs tors. theta energy: -42.382
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -786.512838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.512838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.438370 (E_RNA)
where:
Base-Base interactions energy: -537.490
where: short stacking energy: -228.698
Base-Backbone interact. energy: -1.331
local terms energy: -248.616691
where:
bonds (distance) C4'-P energy: -50.775
bonds (distance) P-C4' energy: -51.994
flat angles C4'-P-C4' energy: -60.956
flat angles P-C4'-P energy: -37.998
tors. eta vs tors. theta energy: -46.894
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -731.106007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.106007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.389370 (E_RNA)
where:
Base-Base interactions energy: -483.259
where: short stacking energy: -197.421
Base-Backbone interact. energy: 1.441
local terms energy: -250.571089
where:
bonds (distance) C4'-P energy: -61.943
bonds (distance) P-C4' energy: -48.542
flat angles C4'-P-C4' energy: -63.663
flat angles P-C4'-P energy: -26.026
tors. eta vs tors. theta energy: -50.397
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -1246.792750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.792750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.155787 (E_RNA)
where:
Base-Base interactions energy: -868.466
where: short stacking energy: -367.387
Base-Backbone interact. energy: 0.144
local terms energy: -378.833133
where:
bonds (distance) C4'-P energy: -61.398
bonds (distance) P-C4' energy: -74.408
flat angles C4'-P-C4' energy: -76.756
flat angles P-C4'-P energy: -55.162
tors. eta vs tors. theta energy: -111.109
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: 4
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -1205.632298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.632298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.009590 (E_RNA)
where:
Base-Base interactions energy: -842.056
where: short stacking energy: -371.471
Base-Backbone interact. energy: -0.944
local terms energy: -363.008996
where:
bonds (distance) C4'-P energy: -64.728
bonds (distance) P-C4' energy: -65.075
flat angles C4'-P-C4' energy: -79.534
flat angles P-C4'-P energy: -41.455
tors. eta vs tors. theta energy: -112.216
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -1170.206518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.206518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.020548 (E_RNA)
where:
Base-Base interactions energy: -821.159
where: short stacking energy: -335.902
Base-Backbone interact. energy: 1.016
local terms energy: -350.878344
where:
bonds (distance) C4'-P energy: -67.872
bonds (distance) P-C4' energy: -57.341
flat angles C4'-P-C4' energy: -80.599
flat angles P-C4'-P energy: -53.393
tors. eta vs tors. theta energy: -91.674
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: 372
Temperature: 1.050000
Total energy: -1107.017127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.017127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.200360 (E_RNA)
where:
Base-Base interactions energy: -750.495
where: short stacking energy: -322.334
Base-Backbone interact. energy: -1.410
local terms energy: -356.295799
where:
bonds (distance) C4'-P energy: -65.693
bonds (distance) P-C4' energy: -69.948
flat angles C4'-P-C4' energy: -78.284
flat angles P-C4'-P energy: -41.941
tors. eta vs tors. theta energy: -100.429
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -1081.946753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.946753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.717937 (E_RNA)
where:
Base-Base interactions energy: -737.249
where: short stacking energy: -327.934
Base-Backbone interact. energy: -0.723
local terms energy: -344.746576
where:
bonds (distance) C4'-P energy: -71.338
bonds (distance) P-C4' energy: -62.628
flat angles C4'-P-C4' energy: -67.535
flat angles P-C4'-P energy: -43.684
tors. eta vs tors. theta energy: -99.561
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: 6, replica: 2
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -1001.076753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.076753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.918379 (E_RNA)
where:
Base-Base interactions energy: -678.021
where: short stacking energy: -285.437
Base-Backbone interact. energy: -2.374
local terms energy: -321.523887
where:
bonds (distance) C4'-P energy: -59.381
bonds (distance) P-C4' energy: -61.905
flat angles C4'-P-C4' energy: -70.341
flat angles P-C4'-P energy: -50.015
tors. eta vs tors. theta energy: -79.882
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: 7, replica: 8
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -885.201729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.201729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.087755 (E_RNA)
where:
Base-Base interactions energy: -602.231
where: short stacking energy: -258.009
Base-Backbone interact. energy: -0.854
local terms energy: -283.002491
where:
bonds (distance) C4'-P energy: -58.794
bonds (distance) P-C4' energy: -57.893
flat angles C4'-P-C4' energy: -56.610
flat angles P-C4'-P energy: -46.080
tors. eta vs tors. theta energy: -63.626
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -809.785287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.785287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.570899 (E_RNA)
where:
Base-Base interactions energy: -538.174
where: short stacking energy: -237.363
Base-Backbone interact. energy: -0.727
local terms energy: -271.669379
where:
bonds (distance) C4'-P energy: -47.108
bonds (distance) P-C4' energy: -54.575
flat angles C4'-P-C4' energy: -72.741
flat angles P-C4'-P energy: -36.265
tors. eta vs tors. theta energy: -60.980
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: 9, replica: 5
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -742.068613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.068613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.759432 (E_RNA)
where:
Base-Base interactions energy: -499.124
where: short stacking energy: -214.847
Base-Backbone interact. energy: -1.172
local terms energy: -243.463005
where:
bonds (distance) C4'-P energy: -60.581
bonds (distance) P-C4' energy: -57.315
flat angles C4'-P-C4' energy: -57.661
flat angles P-C4'-P energy: -29.769
tors. eta vs tors. theta energy: -38.137
Dist. restrs. and SS energy: 1.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -756.713559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.713559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.292279 (E_RNA)
where:
Base-Base interactions energy: -498.782
where: short stacking energy: -214.191
Base-Backbone interact. energy: 1.261
local terms energy: -259.770725
where:
bonds (distance) C4'-P energy: -51.912
bonds (distance) P-C4' energy: -57.489
flat angles C4'-P-C4' energy: -70.236
flat angles P-C4'-P energy: -38.129
tors. eta vs tors. theta energy: -42.005
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -1221.851550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.851550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.263205 (E_RNA)
where:
Base-Base interactions energy: -843.331
where: short stacking energy: -349.927
Base-Backbone interact. energy: -1.754
local terms energy: -377.178224
where:
bonds (distance) C4'-P energy: -65.928
bonds (distance) P-C4' energy: -70.080
flat angles C4'-P-C4' energy: -79.619
flat angles P-C4'-P energy: -49.870
tors. eta vs tors. theta energy: -111.681
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -1198.209926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.209926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.815899 (E_RNA)
where:
Base-Base interactions energy: -829.994
where: short stacking energy: -340.434
Base-Backbone interact. energy: -2.431
local terms energy: -366.390578
where:
bonds (distance) C4'-P energy: -73.885
bonds (distance) P-C4' energy: -65.245
flat angles C4'-P-C4' energy: -72.639
flat angles P-C4'-P energy: -53.062
tors. eta vs tors. theta energy: -101.560
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: 3, replica: 4
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -1160.988350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.988350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.523328 (E_RNA)
where:
Base-Base interactions energy: -805.459
where: short stacking energy: -351.967
Base-Backbone interact. energy: -2.361
local terms energy: -353.702721
where:
bonds (distance) C4'-P energy: -74.777
bonds (distance) P-C4' energy: -63.665
flat angles C4'-P-C4' energy: -77.746
flat angles P-C4'-P energy: -35.446
tors. eta vs tors. theta energy: -102.069
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -1068.463182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.463182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.313268 (E_RNA)
where:
Base-Base interactions energy: -728.242
where: short stacking energy: -323.938
Base-Backbone interact. energy: 1.600
local terms energy: -342.671613
where:
bonds (distance) C4'-P energy: -63.085
bonds (distance) P-C4' energy: -65.751
flat angles C4'-P-C4' energy: -71.028
flat angles P-C4'-P energy: -51.342
tors. eta vs tors. theta energy: -91.466
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: 7
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -1063.352014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.352014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.002135 (E_RNA)
where:
Base-Base interactions energy: -728.648
where: short stacking energy: -318.470
Base-Backbone interact. energy: -1.997
local terms energy: -333.357241
where:
bonds (distance) C4'-P energy: -58.148
bonds (distance) P-C4' energy: -61.488
flat angles C4'-P-C4' energy: -77.420
flat angles P-C4'-P energy: -43.388
tors. eta vs tors. theta energy: -92.913
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: 2
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -1012.762825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.762825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.967596 (E_RNA)
where:
Base-Base interactions energy: -692.609
where: short stacking energy: -287.442
Base-Backbone interact. energy: -0.620
local terms energy: -319.738678
where:
bonds (distance) C4'-P energy: -57.376
bonds (distance) P-C4' energy: -69.398
flat angles C4'-P-C4' energy: -70.746
flat angles P-C4'-P energy: -44.870
tors. eta vs tors. theta energy: -77.349
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -869.260168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.260168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.638742 (E_RNA)
where:
Base-Base interactions energy: -582.194
where: short stacking energy: -246.021
Base-Backbone interact. energy: -2.156
local terms energy: -285.288937
where:
bonds (distance) C4'-P energy: -63.995
bonds (distance) P-C4' energy: -61.310
flat angles C4'-P-C4' energy: -60.523
flat angles P-C4'-P energy: -44.483
tors. eta vs tors. theta energy: -54.977
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -794.438135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.438135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.902705 (E_RNA)
where:
Base-Base interactions energy: -531.906
where: short stacking energy: -228.634
Base-Backbone interact. energy: 3.398
local terms energy: -266.394739
where:
bonds (distance) C4'-P energy: -52.632
bonds (distance) P-C4' energy: -52.261
flat angles C4'-P-C4' energy: -66.699
flat angles P-C4'-P energy: -37.469
tors. eta vs tors. theta energy: -57.334
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: 9, replica: 5
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -792.954697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.954697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.717366 (E_RNA)
where:
Base-Base interactions energy: -522.660
where: short stacking energy: -230.193
Base-Backbone interact. energy: 0.234
local terms energy: -272.291670
where:
bonds (distance) C4'-P energy: -49.048
bonds (distance) P-C4' energy: -65.506
flat angles C4'-P-C4' energy: -65.182
flat angles P-C4'-P energy: -28.306
tors. eta vs tors. theta energy: -64.250
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: 10, replica: 1
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -754.828964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.828964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.996496 (E_RNA)
where:
Base-Base interactions energy: -514.617
where: short stacking energy: -207.089
Base-Backbone interact. energy: -2.331
local terms energy: -240.048351
where:
bonds (distance) C4'-P energy: -51.096
bonds (distance) P-C4' energy: -51.116
flat angles C4'-P-C4' energy: -70.531
flat angles P-C4'-P energy: -24.136
tors. eta vs tors. theta energy: -43.170
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: 1, replica: 9
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -1220.465555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.465555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.954843 (E_RNA)
where:
Base-Base interactions energy: -844.566
where: short stacking energy: -360.232
Base-Backbone interact. energy: -1.747
local terms energy: -374.642343
where:
bonds (distance) C4'-P energy: -66.572
bonds (distance) P-C4' energy: -70.570
flat angles C4'-P-C4' energy: -77.443
flat angles P-C4'-P energy: -51.400
tors. eta vs tors. theta energy: -108.657
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: 2, replica: 10
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -1207.079143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.079143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.034183 (E_RNA)
where:
Base-Base interactions energy: -838.108
where: short stacking energy: -335.951
Base-Backbone interact. energy: -1.202
local terms energy: -368.724009
where:
bonds (distance) C4'-P energy: -66.363
bonds (distance) P-C4' energy: -69.468
flat angles C4'-P-C4' energy: -79.669
flat angles P-C4'-P energy: -55.114
tors. eta vs tors. theta energy: -98.110
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: 3, replica: 4
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -1169.449278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.449278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.034919 (E_RNA)
where:
Base-Base interactions energy: -811.074
where: short stacking energy: -342.904
Base-Backbone interact. energy: -1.621
local terms energy: -357.339381
where:
bonds (distance) C4'-P energy: -69.015
bonds (distance) P-C4' energy: -68.242
flat angles C4'-P-C4' energy: -76.963
flat angles P-C4'-P energy: -47.684
tors. eta vs tors. theta energy: -95.436
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: 3
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -1056.848745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.848745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.938876 (E_RNA)
where:
Base-Base interactions energy: -727.070
where: short stacking energy: -328.838
Base-Backbone interact. energy: 0.279
local terms energy: -330.147885
where:
bonds (distance) C4'-P energy: -54.338
bonds (distance) P-C4' energy: -64.517
flat angles C4'-P-C4' energy: -61.131
flat angles P-C4'-P energy: -52.293
tors. eta vs tors. theta energy: -97.868
Dist. restrs. and SS energy: 0.090 (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: 2
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -1034.843760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.843760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.535223 (E_RNA)
where:
Base-Base interactions energy: -720.028
where: short stacking energy: -292.194
Base-Backbone interact. energy: -1.711
local terms energy: -313.796950
where:
bonds (distance) C4'-P energy: -62.948
bonds (distance) P-C4' energy: -64.146
flat angles C4'-P-C4' energy: -64.893
flat angles P-C4'-P energy: -45.067
tors. eta vs tors. theta energy: -76.744
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -1028.389567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.389567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.201105 (E_RNA)
where:
Base-Base interactions energy: -708.831
where: short stacking energy: -309.525
Base-Backbone interact. energy: -0.197
local terms energy: -320.172607
where:
bonds (distance) C4'-P energy: -49.520
bonds (distance) P-C4' energy: -65.150
flat angles C4'-P-C4' energy: -73.716
flat angles P-C4'-P energy: -43.606
tors. eta vs tors. theta energy: -88.181
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: 7, replica: 8
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -896.301520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.301520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.014450 (E_RNA)
where:
Base-Base interactions energy: -612.118
where: short stacking energy: -244.137
Base-Backbone interact. energy: 4.237
local terms energy: -289.133721
where:
bonds (distance) C4'-P energy: -62.303
bonds (distance) P-C4' energy: -56.928
flat angles C4'-P-C4' energy: -66.898
flat angles P-C4'-P energy: -42.424
tors. eta vs tors. theta energy: -60.581
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -817.694751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.694751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.090885 (E_RNA)
where:
Base-Base interactions energy: -527.726
where: short stacking energy: -227.407
Base-Backbone interact. energy: -1.173
local terms energy: -290.191879
where:
bonds (distance) C4'-P energy: -67.102
bonds (distance) P-C4' energy: -64.523
flat angles C4'-P-C4' energy: -70.032
flat angles P-C4'-P energy: -38.638
tors. eta vs tors. theta energy: -49.897
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -778.235507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.235507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.853430 (E_RNA)
where:
Base-Base interactions energy: -527.070
where: short stacking energy: -224.254
Base-Backbone interact. energy: -0.030
local terms energy: -252.753729
where:
bonds (distance) C4'-P energy: -49.042
bonds (distance) P-C4' energy: -73.634
flat angles C4'-P-C4' energy: -52.593
flat angles P-C4'-P energy: -33.428
tors. eta vs tors. theta energy: -44.057
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -764.509228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.509228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.232425 (E_RNA)
where:
Base-Base interactions energy: -521.364
where: short stacking energy: -219.084
Base-Backbone interact. energy: 1.257
local terms energy: -245.125091
where:
bonds (distance) C4'-P energy: -47.590
bonds (distance) P-C4' energy: -62.995
flat angles C4'-P-C4' energy: -55.864
flat angles P-C4'-P energy: -24.074
tors. eta vs tors. theta energy: -54.601
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: 1, replica: 9
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -1223.110835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.110835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.691863 (E_RNA)
where:
Base-Base interactions energy: -841.805
where: short stacking energy: -352.697
Base-Backbone interact. energy: -2.707
local terms energy: -379.179260
where:
bonds (distance) C4'-P energy: -64.529
bonds (distance) P-C4' energy: -71.263
flat angles C4'-P-C4' energy: -86.185
flat angles P-C4'-P energy: -54.108
tors. eta vs tors. theta energy: -103.095
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: 10
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -1203.650310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.650310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.994773 (E_RNA)
where:
Base-Base interactions energy: -838.584
where: short stacking energy: -351.415
Base-Backbone interact. energy: -1.719
local terms energy: -363.692264
where:
bonds (distance) C4'-P energy: -62.096
bonds (distance) P-C4' energy: -60.842
flat angles C4'-P-C4' energy: -82.796
flat angles P-C4'-P energy: -54.493
tors. eta vs tors. theta energy: -103.466
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -1172.089267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.089267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.344626 (E_RNA)
where:
Base-Base interactions energy: -814.671
where: short stacking energy: -364.702
Base-Backbone interact. energy: -0.785
local terms energy: -356.887762
where:
bonds (distance) C4'-P energy: -60.220
bonds (distance) P-C4' energy: -74.720
flat angles C4'-P-C4' energy: -75.326
flat angles P-C4'-P energy: -43.021
tors. eta vs tors. theta energy: -103.601
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -1097.359639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.359639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.395771 (E_RNA)
where:
Base-Base interactions energy: -767.600
where: short stacking energy: -317.225
Base-Backbone interact. energy: -0.891
local terms energy: -329.904323
where:
bonds (distance) C4'-P energy: -63.914
bonds (distance) P-C4' energy: -69.272
flat angles C4'-P-C4' energy: -71.688
flat angles P-C4'-P energy: -43.564
tors. eta vs tors. theta energy: -81.466
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: 5, replica: 3
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -1045.089561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.089561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.874237 (E_RNA)
where:
Base-Base interactions energy: -726.804
where: short stacking energy: -327.831
Base-Backbone interact. energy: -1.036
local terms energy: -318.034719
where:
bonds (distance) C4'-P energy: -54.980
bonds (distance) P-C4' energy: -59.731
flat angles C4'-P-C4' energy: -70.561
flat angles P-C4'-P energy: -39.286
tors. eta vs tors. theta energy: -93.477
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -969.729631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.729631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.819515 (E_RNA)
where:
Base-Base interactions energy: -663.085
where: short stacking energy: -278.263
Base-Backbone interact. energy: -0.378
local terms energy: -308.356632
where:
bonds (distance) C4'-P energy: -65.750
bonds (distance) P-C4' energy: -57.024
flat angles C4'-P-C4' energy: -74.159
flat angles P-C4'-P energy: -32.034
tors. eta vs tors. theta energy: -79.389
Dist. restrs. and SS energy: 2.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -880.222932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.222932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.208005 (E_RNA)
where:
Base-Base interactions energy: -575.402
where: short stacking energy: -237.812
Base-Backbone interact. energy: -1.146
local terms energy: -304.659799
where:
bonds (distance) C4'-P energy: -64.759
bonds (distance) P-C4' energy: -59.337
flat angles C4'-P-C4' energy: -70.862
flat angles P-C4'-P energy: -39.084
tors. eta vs tors. theta energy: -70.618
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -804.521316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.521316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.988751 (E_RNA)
where:
Base-Base interactions energy: -553.336
where: short stacking energy: -232.999
Base-Backbone interact. energy: -0.991
local terms energy: -251.661429
where:
bonds (distance) C4'-P energy: -56.037
bonds (distance) P-C4' energy: -60.079
flat angles C4'-P-C4' energy: -61.355
flat angles P-C4'-P energy: -23.488
tors. eta vs tors. theta energy: -50.703
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -776.860734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.860734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.741979 (E_RNA)
where:
Base-Base interactions energy: -524.940
where: short stacking energy: -224.434
Base-Backbone interact. energy: -0.207
local terms energy: -252.594199
where:
bonds (distance) C4'-P energy: -42.929
bonds (distance) P-C4' energy: -59.641
flat angles C4'-P-C4' energy: -70.169
flat angles P-C4'-P energy: -38.778
tors. eta vs tors. theta energy: -41.077
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: 10, replica: 5
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -726.346997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.346997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.049789 (E_RNA)
where:
Base-Base interactions energy: -486.006
where: short stacking energy: -191.969
Base-Backbone interact. energy: -1.905
local terms energy: -241.139045
where:
bonds (distance) C4'-P energy: -63.032
bonds (distance) P-C4' energy: -53.629
flat angles C4'-P-C4' energy: -47.958
flat angles P-C4'-P energy: -39.511
tors. eta vs tors. theta energy: -37.009
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: 1, replica: 9
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -1240.520141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.520141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.046438 (E_RNA)
where:
Base-Base interactions energy: -865.085
where: short stacking energy: -349.591
Base-Backbone interact. energy: -2.985
local terms energy: -373.977232
where:
bonds (distance) C4'-P energy: -77.179
bonds (distance) P-C4' energy: -68.719
flat angles C4'-P-C4' energy: -74.221
flat angles P-C4'-P energy: -51.443
tors. eta vs tors. theta energy: -102.416
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: 2, replica: 10
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -1196.864744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.864744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.039850 (E_RNA)
where:
Base-Base interactions energy: -827.006
where: short stacking energy: -348.917
Base-Backbone interact. energy: -2.401
local terms energy: -367.633136
where:
bonds (distance) C4'-P energy: -72.426
bonds (distance) P-C4' energy: -56.179
flat angles C4'-P-C4' energy: -81.252
flat angles P-C4'-P energy: -58.273
tors. eta vs tors. theta energy: -99.503
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -1172.845602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.845602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.176417 (E_RNA)
where:
Base-Base interactions energy: -810.898
where: short stacking energy: -345.786
Base-Backbone interact. energy: -0.580
local terms energy: -361.698563
where:
bonds (distance) C4'-P energy: -65.977
bonds (distance) P-C4' energy: -67.646
flat angles C4'-P-C4' energy: -75.888
flat angles P-C4'-P energy: -52.879
tors. eta vs tors. theta energy: -99.309
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -1071.642880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.642880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.766309 (E_RNA)
where:
Base-Base interactions energy: -751.464
where: short stacking energy: -303.051
Base-Backbone interact. energy: 0.272
local terms energy: -320.574250
where:
bonds (distance) C4'-P energy: -57.810
bonds (distance) P-C4' energy: -66.974
flat angles C4'-P-C4' energy: -72.247
flat angles P-C4'-P energy: -40.176
tors. eta vs tors. theta energy: -83.367
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -1032.047009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.047009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.585204 (E_RNA)
where:
Base-Base interactions energy: -701.384
where: short stacking energy: -323.644
Base-Backbone interact. energy: -1.001
local terms energy: -330.200025
where:
bonds (distance) C4'-P energy: -55.621
bonds (distance) P-C4' energy: -65.527
flat angles C4'-P-C4' energy: -65.452
flat angles P-C4'-P energy: -46.834
tors. eta vs tors. theta energy: -96.765
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -983.223029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.223029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.898403 (E_RNA)
where:
Base-Base interactions energy: -677.700
where: short stacking energy: -312.857
Base-Backbone interact. energy: -0.935
local terms energy: -305.263045
where:
bonds (distance) C4'-P energy: -51.582
bonds (distance) P-C4' energy: -64.962
flat angles C4'-P-C4' energy: -67.849
flat angles P-C4'-P energy: -30.915
tors. eta vs tors. theta energy: -89.957
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: 7, replica: 1
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -873.137128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.137128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.695716 (E_RNA)
where:
Base-Base interactions energy: -592.730
where: short stacking energy: -261.583
Base-Backbone interact. energy: -1.836
local terms energy: -280.130012
where:
bonds (distance) C4'-P energy: -60.757
bonds (distance) P-C4' energy: -44.792
flat angles C4'-P-C4' energy: -62.751
flat angles P-C4'-P energy: -47.969
tors. eta vs tors. theta energy: -63.860
Dist. restrs. and SS energy: 1.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -888.546878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.546878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.684309 (E_RNA)
where:
Base-Base interactions energy: -624.564
where: short stacking energy: -267.173
Base-Backbone interact. energy: -0.876
local terms energy: -264.245083
where:
bonds (distance) C4'-P energy: -48.651
bonds (distance) P-C4' energy: -52.644
flat angles C4'-P-C4' energy: -68.143
flat angles P-C4'-P energy: -29.974
tors. eta vs tors. theta energy: -64.833
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: 9, replica: 6
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -735.097538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.097538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.004057 (E_RNA)
where:
Base-Base interactions energy: -485.810
where: short stacking energy: -201.167
Base-Backbone interact. energy: -2.003
local terms energy: -248.190709
where:
bonds (distance) C4'-P energy: -54.919
bonds (distance) P-C4' energy: -59.948
flat angles C4'-P-C4' energy: -62.100
flat angles P-C4'-P energy: -24.536
tors. eta vs tors. theta energy: -46.687
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: 10, replica: 5
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -734.522937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.522937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.979792 (E_RNA)
where:
Base-Base interactions energy: -490.654
where: short stacking energy: -188.865
Base-Backbone interact. energy: 0.750
local terms energy: -245.076307
where:
bonds (distance) C4'-P energy: -40.547
bonds (distance) P-C4' energy: -62.583
flat angles C4'-P-C4' energy: -77.291
flat angles P-C4'-P energy: -30.060
tors. eta vs tors. theta energy: -34.596
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: 1, replica: 9
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -1223.423028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.423028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.776387 (E_RNA)
where:
Base-Base interactions energy: -846.491
where: short stacking energy: -366.670
Base-Backbone interact. energy: -3.813
local terms energy: -374.472790
where:
bonds (distance) C4'-P energy: -70.793
bonds (distance) P-C4' energy: -64.657
flat angles C4'-P-C4' energy: -84.139
flat angles P-C4'-P energy: -49.820
tors. eta vs tors. theta energy: -105.065
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -1205.643927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.643927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.780450 (E_RNA)
where:
Base-Base interactions energy: -853.220
where: short stacking energy: -352.638
Base-Backbone interact. energy: -2.643
local terms energy: -349.917450
where:
bonds (distance) C4'-P energy: -61.998
bonds (distance) P-C4' energy: -62.798
flat angles C4'-P-C4' energy: -80.522
flat angles P-C4'-P energy: -53.470
tors. eta vs tors. theta energy: -91.130
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -1175.178003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.178003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.558380 (E_RNA)
where:
Base-Base interactions energy: -813.610
where: short stacking energy: -359.406
Base-Backbone interact. energy: 0.420
local terms energy: -362.368375
where:
bonds (distance) C4'-P energy: -60.895
bonds (distance) P-C4' energy: -70.816
flat angles C4'-P-C4' energy: -76.100
flat angles P-C4'-P energy: -54.081
tors. eta vs tors. theta energy: -100.476
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: 2
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -1111.123687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.123687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.633406 (E_RNA)
where:
Base-Base interactions energy: -764.534
where: short stacking energy: -320.203
Base-Backbone interact. energy: -1.428
local terms energy: -345.671394
where:
bonds (distance) C4'-P energy: -75.951
bonds (distance) P-C4' energy: -63.243
flat angles C4'-P-C4' energy: -65.753
flat angles P-C4'-P energy: -50.172
tors. eta vs tors. theta energy: -90.553
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: 5, replica: 3
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -1062.991737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.991737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.234171 (E_RNA)
where:
Base-Base interactions energy: -733.168
where: short stacking energy: -330.474
Base-Backbone interact. energy: -0.516
local terms energy: -330.550780
where:
bonds (distance) C4'-P energy: -52.982
bonds (distance) P-C4' energy: -63.264
flat angles C4'-P-C4' energy: -75.977
flat angles P-C4'-P energy: -47.473
tors. eta vs tors. theta energy: -90.854
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -976.296210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.296210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.809980 (E_RNA)
where:
Base-Base interactions energy: -666.679
where: short stacking energy: -274.496
Base-Backbone interact. energy: -0.209
local terms energy: -309.921189
where:
bonds (distance) C4'-P energy: -58.000
bonds (distance) P-C4' energy: -58.864
flat angles C4'-P-C4' energy: -66.637
flat angles P-C4'-P energy: -56.731
tors. eta vs tors. theta energy: -69.689
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: 7, replica: 1
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -884.228513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.228513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.448431 (E_RNA)
where:
Base-Base interactions energy: -588.477
where: short stacking energy: -262.538
Base-Backbone interact. energy: -1.180
local terms energy: -294.790538
where:
bonds (distance) C4'-P energy: -60.087
bonds (distance) P-C4' energy: -47.362
flat angles C4'-P-C4' energy: -56.961
flat angles P-C4'-P energy: -61.497
tors. eta vs tors. theta energy: -68.883
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -879.882109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.882109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.271014 (E_RNA)
where:
Base-Base interactions energy: -605.976
where: short stacking energy: -256.998
Base-Backbone interact. energy: -0.251
local terms energy: -274.044417
where:
bonds (distance) C4'-P energy: -47.347
bonds (distance) P-C4' energy: -56.282
flat angles C4'-P-C4' energy: -60.954
flat angles P-C4'-P energy: -41.046
tors. eta vs tors. theta energy: -68.415
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -795.685856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.685856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.060850 (E_RNA)
where:
Base-Base interactions energy: -521.758
where: short stacking energy: -209.975
Base-Backbone interact. energy: -1.714
local terms energy: -272.589281
where:
bonds (distance) C4'-P energy: -55.472
bonds (distance) P-C4' energy: -68.062
flat angles C4'-P-C4' energy: -72.097
flat angles P-C4'-P energy: -29.580
tors. eta vs tors. theta energy: -47.379
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: 10, replica: 5
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -747.678632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.678632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.616089 (E_RNA)
where:
Base-Base interactions energy: -518.314
where: short stacking energy: -213.500
Base-Backbone interact. energy: 1.934
local terms energy: -232.236285
where:
bonds (distance) C4'-P energy: -55.494
bonds (distance) P-C4' energy: -54.889
flat angles C4'-P-C4' energy: -34.742
flat angles P-C4'-P energy: -40.706
tors. eta vs tors. theta energy: -46.406
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -1223.245673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.245673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.798237 (E_RNA)
where:
Base-Base interactions energy: -846.534
where: short stacking energy: -354.373
Base-Backbone interact. energy: -2.957
local terms energy: -374.306833
where:
bonds (distance) C4'-P energy: -74.333
bonds (distance) P-C4' energy: -73.600
flat angles C4'-P-C4' energy: -77.144
flat angles P-C4'-P energy: -46.240
tors. eta vs tors. theta energy: -102.990
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: 2, replica: 10
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -1218.806275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.806275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.148289 (E_RNA)
where:
Base-Base interactions energy: -852.410
where: short stacking energy: -356.974
Base-Backbone interact. energy: -2.811
local terms energy: -363.927375
where:
bonds (distance) C4'-P energy: -57.571
bonds (distance) P-C4' energy: -80.072
flat angles C4'-P-C4' energy: -74.213
flat angles P-C4'-P energy: -53.550
tors. eta vs tors. theta energy: -98.521
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -1181.709835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.709835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.245493 (E_RNA)
where:
Base-Base interactions energy: -818.549
where: short stacking energy: -356.365
Base-Backbone interact. energy: 0.721
local terms energy: -364.417337
where:
bonds (distance) C4'-P energy: -61.958
bonds (distance) P-C4' energy: -71.727
flat angles C4'-P-C4' energy: -80.213
flat angles P-C4'-P energy: -47.654
tors. eta vs tors. theta energy: -102.866
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -1127.698643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.698643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.132307 (E_RNA)
where:
Base-Base interactions energy: -781.683
where: short stacking energy: -333.794
Base-Backbone interact. energy: -1.626
local terms energy: -344.823478
where:
bonds (distance) C4'-P energy: -69.973
bonds (distance) P-C4' energy: -56.904
flat angles C4'-P-C4' energy: -75.145
flat angles P-C4'-P energy: -50.077
tors. eta vs tors. theta energy: -92.725
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -1071.495342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.495342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.884837 (E_RNA)
where:
Base-Base interactions energy: -728.738
where: short stacking energy: -311.246
Base-Backbone interact. energy: -1.564
local terms energy: -341.582066
where:
bonds (distance) C4'-P energy: -62.693
bonds (distance) P-C4' energy: -67.472
flat angles C4'-P-C4' energy: -74.053
flat angles P-C4'-P energy: -48.893
tors. eta vs tors. theta energy: -88.471
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -991.374859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.374859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.993454 (E_RNA)
where:
Base-Base interactions energy: -688.453
where: short stacking energy: -296.830
Base-Backbone interact. energy: -0.651
local terms energy: -302.889987
where:
bonds (distance) C4'-P energy: -63.700
bonds (distance) P-C4' energy: -54.474
flat angles C4'-P-C4' energy: -74.172
flat angles P-C4'-P energy: -37.383
tors. eta vs tors. theta energy: -73.161
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -849.982330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.982330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.553824 (E_RNA)
where:
Base-Base interactions energy: -553.152
where: short stacking energy: -261.218
Base-Backbone interact. energy: 2.494
local terms energy: -299.895533
where:
bonds (distance) C4'-P energy: -62.479
bonds (distance) P-C4' energy: -60.681
flat angles C4'-P-C4' energy: -62.184
flat angles P-C4'-P energy: -43.129
tors. eta vs tors. theta energy: -71.422
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -827.775815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.775815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.795529 (E_RNA)
where:
Base-Base interactions energy: -555.300
where: short stacking energy: -225.121
Base-Backbone interact. energy: 0.460
local terms energy: -273.955378
where:
bonds (distance) C4'-P energy: -59.604
bonds (distance) P-C4' energy: -63.395
flat angles C4'-P-C4' energy: -55.258
flat angles P-C4'-P energy: -42.653
tors. eta vs tors. theta energy: -53.046
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -799.182003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.182003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.054266 (E_RNA)
where:
Base-Base interactions energy: -527.526
where: short stacking energy: -227.967
Base-Backbone interact. energy: -1.366
local terms energy: -271.162351
where:
bonds (distance) C4'-P energy: -49.983
bonds (distance) P-C4' energy: -62.089
flat angles C4'-P-C4' energy: -62.253
flat angles P-C4'-P energy: -40.186
tors. eta vs tors. theta energy: -56.652
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -768.992603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.992603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.094012 (E_RNA)
where:
Base-Base interactions energy: -522.647
where: short stacking energy: -217.887
Base-Backbone interact. energy: -1.582
local terms energy: -245.864814
where:
bonds (distance) C4'-P energy: -35.380
bonds (distance) P-C4' energy: -59.542
flat angles C4'-P-C4' energy: -66.660
flat angles P-C4'-P energy: -31.200
tors. eta vs tors. theta energy: -53.081
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: 1, replica: 9
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -1235.508110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.508110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.280424 (E_RNA)
where:
Base-Base interactions energy: -858.299
where: short stacking energy: -349.768
Base-Backbone interact. energy: -3.399
local terms energy: -375.582259
where:
bonds (distance) C4'-P energy: -77.913
bonds (distance) P-C4' energy: -70.220
flat angles C4'-P-C4' energy: -80.096
flat angles P-C4'-P energy: -46.123
tors. eta vs tors. theta energy: -101.231
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -1228.014079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.014079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.581251 (E_RNA)
where:
Base-Base interactions energy: -865.863
where: short stacking energy: -363.543
Base-Backbone interact. energy: -2.788
local terms energy: -359.929641
where:
bonds (distance) C4'-P energy: -66.422
bonds (distance) P-C4' energy: -63.163
flat angles C4'-P-C4' energy: -79.076
flat angles P-C4'-P energy: -51.078
tors. eta vs tors. theta energy: -100.191
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -1191.443864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.443864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.581412 (E_RNA)
where:
Base-Base interactions energy: -823.370
where: short stacking energy: -350.749
Base-Backbone interact. energy: -0.452
local terms energy: -367.759445
where:
bonds (distance) C4'-P energy: -71.566
bonds (distance) P-C4' energy: -64.116
flat angles C4'-P-C4' energy: -81.106
flat angles P-C4'-P energy: -46.242
tors. eta vs tors. theta energy: -104.730
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -1112.279688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.279688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.851850 (E_RNA)
where:
Base-Base interactions energy: -778.521
where: short stacking energy: -338.603
Base-Backbone interact. energy: -1.489
local terms energy: -332.842212
where:
bonds (distance) C4'-P energy: -51.952
bonds (distance) P-C4' energy: -62.151
flat angles C4'-P-C4' energy: -81.688
flat angles P-C4'-P energy: -46.062
tors. eta vs tors. theta energy: -90.989
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: 5, replica: 3
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -1049.500166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.500166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.043390 (E_RNA)
where:
Base-Base interactions energy: -722.318
where: short stacking energy: -318.746
Base-Backbone interact. energy: 3.201
local terms energy: -330.926921
where:
bonds (distance) C4'-P energy: -62.443
bonds (distance) P-C4' energy: -66.857
flat angles C4'-P-C4' energy: -68.735
flat angles P-C4'-P energy: -45.599
tors. eta vs tors. theta energy: -87.293
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: 6, replica: 7
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -965.437224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.437224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.733732 (E_RNA)
where:
Base-Base interactions energy: -690.772
where: short stacking energy: -278.177
Base-Backbone interact. energy: 0.055
local terms energy: -275.016232
where:
bonds (distance) C4'-P energy: -56.993
bonds (distance) P-C4' energy: -45.754
flat angles C4'-P-C4' energy: -64.348
flat angles P-C4'-P energy: -36.761
tors. eta vs tors. theta energy: -71.161
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: 7, replica: 1
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -834.886882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.886882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.273852 (E_RNA)
where:
Base-Base interactions energy: -557.829
where: short stacking energy: -235.583
Base-Backbone interact. energy: -0.473
local terms energy: -276.971754
where:
bonds (distance) C4'-P energy: -63.578
bonds (distance) P-C4' energy: -47.992
flat angles C4'-P-C4' energy: -67.069
flat angles P-C4'-P energy: -43.942
tors. eta vs tors. theta energy: -54.391
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: 8, replica: 6
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -797.092079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.092079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.700324 (E_RNA)
where:
Base-Base interactions energy: -537.223
where: short stacking energy: -229.806
Base-Backbone interact. energy: -1.278
local terms energy: -260.199906
where:
bonds (distance) C4'-P energy: -58.452
bonds (distance) P-C4' energy: -62.211
flat angles C4'-P-C4' energy: -56.605
flat angles P-C4'-P energy: -32.618
tors. eta vs tors. theta energy: -50.314
Dist. restrs. and SS energy: 1.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -804.845202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.845202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.489024 (E_RNA)
where:
Base-Base interactions energy: -539.518
where: short stacking energy: -237.582
Base-Backbone interact. energy: 0.636
local terms energy: -269.607197
where:
bonds (distance) C4'-P energy: -50.172
bonds (distance) P-C4' energy: -63.349
flat angles C4'-P-C4' energy: -63.659
flat angles P-C4'-P energy: -33.492
tors. eta vs tors. theta energy: -58.935
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: 10, replica: 5
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -752.442905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.442905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.866337 (E_RNA)
where:
Base-Base interactions energy: -493.899
where: short stacking energy: -199.898
Base-Backbone interact. energy: 1.585
local terms energy: -266.553001
where:
bonds (distance) C4'-P energy: -61.071
bonds (distance) P-C4' energy: -65.389
flat angles C4'-P-C4' energy: -66.714
flat angles P-C4'-P energy: -27.912
tors. eta vs tors. theta energy: -45.467
Dist. restrs. and SS energy: 6.423 (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: 9
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -1232.494213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.494213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.743052 (E_RNA)
where:
Base-Base interactions energy: -857.765
where: short stacking energy: -368.146
Base-Backbone interact. energy: -0.938
local terms energy: -374.040119
where:
bonds (distance) C4'-P energy: -60.622
bonds (distance) P-C4' energy: -69.268
flat angles C4'-P-C4' energy: -77.755
flat angles P-C4'-P energy: -59.618
tors. eta vs tors. theta energy: -106.776
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -1202.751576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.751576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.450415 (E_RNA)
where:
Base-Base interactions energy: -850.508
where: short stacking energy: -354.053
Base-Backbone interact. energy: -0.546
local terms energy: -352.397150
where:
bonds (distance) C4'-P energy: -62.453
bonds (distance) P-C4' energy: -67.919
flat angles C4'-P-C4' energy: -77.251
flat angles P-C4'-P energy: -48.549
tors. eta vs tors. theta energy: -96.226
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: 380
Temperature: 1.000000
Total energy: -1197.537671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.537671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.798989 (E_RNA)
where:
Base-Base interactions energy: -835.939
where: short stacking energy: -357.505
Base-Backbone interact. energy: -0.626
local terms energy: -361.233708
where:
bonds (distance) C4'-P energy: -64.076
bonds (distance) P-C4' energy: -73.579
flat angles C4'-P-C4' energy: -81.952
flat angles P-C4'-P energy: -37.929
tors. eta vs tors. theta energy: -103.698
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -1113.326047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.326047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.598253 (E_RNA)
where:
Base-Base interactions energy: -771.630
where: short stacking energy: -325.050
Base-Backbone interact. energy: -1.629
local terms energy: -340.339446
where:
bonds (distance) C4'-P energy: -64.484
bonds (distance) P-C4' energy: -68.207
flat angles C4'-P-C4' energy: -70.420
flat angles P-C4'-P energy: -44.348
tors. eta vs tors. theta energy: -92.880
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -1016.292189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.292189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.653843 (E_RNA)
where:
Base-Base interactions energy: -695.724
where: short stacking energy: -296.491
Base-Backbone interact. energy: -1.299
local terms energy: -319.630843
where:
bonds (distance) C4'-P energy: -62.556
bonds (distance) P-C4' energy: -57.481
flat angles C4'-P-C4' energy: -67.824
flat angles P-C4'-P energy: -48.120
tors. eta vs tors. theta energy: -83.650
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: 7
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -972.923386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.923386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.720632 (E_RNA)
where:
Base-Base interactions energy: -681.268
where: short stacking energy: -283.485
Base-Backbone interact. energy: 3.234
local terms energy: -295.687293
where:
bonds (distance) C4'-P energy: -57.234
bonds (distance) P-C4' energy: -51.435
flat angles C4'-P-C4' energy: -66.213
flat angles P-C4'-P energy: -47.836
tors. eta vs tors. theta energy: -72.968
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -859.805258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.805258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.390679 (E_RNA)
where:
Base-Base interactions energy: -575.690
where: short stacking energy: -262.099
Base-Backbone interact. energy: -1.713
local terms energy: -282.987990
where:
bonds (distance) C4'-P energy: -56.611
bonds (distance) P-C4' energy: -57.587
flat angles C4'-P-C4' energy: -59.721
flat angles P-C4'-P energy: -43.021
tors. eta vs tors. theta energy: -66.048
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: 8, replica: 1
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -808.657655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.657655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.872113 (E_RNA)
where:
Base-Base interactions energy: -532.719
where: short stacking energy: -236.560
Base-Backbone interact. energy: -0.701
local terms energy: -276.451785
where:
bonds (distance) C4'-P energy: -59.005
bonds (distance) P-C4' energy: -59.005
flat angles C4'-P-C4' energy: -64.758
flat angles P-C4'-P energy: -43.323
tors. eta vs tors. theta energy: -50.361
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: 9, replica: 5
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -785.598835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.598835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.843655 (E_RNA)
where:
Base-Base interactions energy: -528.292
where: short stacking energy: -230.059
Base-Backbone interact. energy: -0.125
local terms energy: -257.426586
where:
bonds (distance) C4'-P energy: -50.407
bonds (distance) P-C4' energy: -54.982
flat angles C4'-P-C4' energy: -59.704
flat angles P-C4'-P energy: -38.587
tors. eta vs tors. theta energy: -53.747
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -726.863981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.863981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.223912 (E_RNA)
where:
Base-Base interactions energy: -472.566
where: short stacking energy: -193.403
Base-Backbone interact. energy: -0.401
local terms energy: -254.257342
where:
bonds (distance) C4'-P energy: -52.478
bonds (distance) P-C4' energy: -69.022
flat angles C4'-P-C4' energy: -50.364
flat angles P-C4'-P energy: -39.939
tors. eta vs tors. theta energy: -42.455
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -1221.422123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.422123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.046009 (E_RNA)
where:
Base-Base interactions energy: -851.164
where: short stacking energy: -354.536
Base-Backbone interact. energy: -3.724
local terms energy: -367.157620
where:
bonds (distance) C4'-P energy: -65.799
bonds (distance) P-C4' energy: -71.034
flat angles C4'-P-C4' energy: -80.283
flat angles P-C4'-P energy: -50.383
tors. eta vs tors. theta energy: -99.658
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: 2, replica: 4
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -1196.459229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.459229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.675824 (E_RNA)
where:
Base-Base interactions energy: -837.913
where: short stacking energy: -368.733
Base-Backbone interact. energy: -0.018
local terms energy: -358.744985
where:
bonds (distance) C4'-P energy: -55.938
bonds (distance) P-C4' energy: -70.352
flat angles C4'-P-C4' energy: -76.230
flat angles P-C4'-P energy: -50.698
tors. eta vs tors. theta energy: -105.526
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: 3, replica: 10
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -1190.351241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.351241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.479879 (E_RNA)
where:
Base-Base interactions energy: -826.125
where: short stacking energy: -337.373
Base-Backbone interact. energy: -2.105
local terms energy: -363.250138
where:
bonds (distance) C4'-P energy: -67.854
bonds (distance) P-C4' energy: -65.574
flat angles C4'-P-C4' energy: -72.908
flat angles P-C4'-P energy: -52.411
tors. eta vs tors. theta energy: -104.502
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -1105.042152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.042152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.919462 (E_RNA)
where:
Base-Base interactions energy: -740.585
where: short stacking energy: -309.240
Base-Backbone interact. energy: -2.873
local terms energy: -362.461418
where:
bonds (distance) C4'-P energy: -70.746
bonds (distance) P-C4' energy: -67.157
flat angles C4'-P-C4' energy: -82.294
flat angles P-C4'-P energy: -45.760
tors. eta vs tors. theta energy: -96.505
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: 3
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -997.395508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.395508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.167876 (E_RNA)
where:
Base-Base interactions energy: -674.262
where: short stacking energy: -295.096
Base-Backbone interact. energy: -0.949
local terms energy: -322.956884
where:
bonds (distance) C4'-P energy: -56.200
bonds (distance) P-C4' energy: -64.950
flat angles C4'-P-C4' energy: -73.085
flat angles P-C4'-P energy: -46.159
tors. eta vs tors. theta energy: -82.562
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: 7
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -977.205170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.205170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.953726 (E_RNA)
where:
Base-Base interactions energy: -672.782
where: short stacking energy: -286.783
Base-Backbone interact. energy: -1.691
local terms energy: -303.480764
where:
bonds (distance) C4'-P energy: -51.181
bonds (distance) P-C4' energy: -74.976
flat angles C4'-P-C4' energy: -66.390
flat angles P-C4'-P energy: -38.222
tors. eta vs tors. theta energy: -72.712
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -898.090538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.090538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.846783 (E_RNA)
where:
Base-Base interactions energy: -613.780
where: short stacking energy: -272.664
Base-Backbone interact. energy: -1.241
local terms energy: -283.825762
where:
bonds (distance) C4'-P energy: -50.145
bonds (distance) P-C4' energy: -53.943
flat angles C4'-P-C4' energy: -64.868
flat angles P-C4'-P energy: -43.632
tors. eta vs tors. theta energy: -71.237
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -771.306787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.306787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.939205 (E_RNA)
where:
Base-Base interactions energy: -514.112
where: short stacking energy: -219.483
Base-Backbone interact. energy: 0.349
local terms energy: -258.176710
where:
bonds (distance) C4'-P energy: -57.384
bonds (distance) P-C4' energy: -56.256
flat angles C4'-P-C4' energy: -58.703
flat angles P-C4'-P energy: -41.001
tors. eta vs tors. theta energy: -44.832
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: 9, replica: 1
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -764.781109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.781109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.222435 (E_RNA)
where:
Base-Base interactions energy: -503.013
where: short stacking energy: -224.896
Base-Backbone interact. energy: -0.464
local terms energy: -263.745407
where:
bonds (distance) C4'-P energy: -55.759
bonds (distance) P-C4' energy: -61.990
flat angles C4'-P-C4' energy: -64.307
flat angles P-C4'-P energy: -34.746
tors. eta vs tors. theta energy: -46.943
Dist. restrs. and SS energy: 2.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -723.239534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.239534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.220232 (E_RNA)
where:
Base-Base interactions energy: -459.366
where: short stacking energy: -188.194
Base-Backbone interact. energy: -0.460
local terms energy: -264.393571
where:
bonds (distance) C4'-P energy: -55.592
bonds (distance) P-C4' energy: -72.111
flat angles C4'-P-C4' energy: -60.891
flat angles P-C4'-P energy: -37.445
tors. eta vs tors. theta energy: -38.355
Dist. restrs. and SS energy: 0.981 (S_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: 382
Temperature: 0.900000
Total energy: -1222.096152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.096152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.584951 (E_RNA)
where:
Base-Base interactions energy: -827.630
where: short stacking energy: -355.132
Base-Backbone interact. energy: -0.195
local terms energy: -394.760171
where:
bonds (distance) C4'-P energy: -74.712
bonds (distance) P-C4' energy: -79.357
flat angles C4'-P-C4' energy: -82.402
flat angles P-C4'-P energy: -52.795
tors. eta vs tors. theta energy: -105.494
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: 2, replica: 9
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -1217.296161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.296161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.696258 (E_RNA)
where:
Base-Base interactions energy: -849.062
where: short stacking energy: -351.889
Base-Backbone interact. energy: -2.393
local terms energy: -366.240996
where:
bonds (distance) C4'-P energy: -72.498
bonds (distance) P-C4' energy: -70.114
flat angles C4'-P-C4' energy: -75.003
flat angles P-C4'-P energy: -43.952
tors. eta vs tors. theta energy: -104.674
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -1190.769752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.769752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.671368 (E_RNA)
where:
Base-Base interactions energy: -818.233
where: short stacking energy: -333.093
Base-Backbone interact. energy: -2.824
local terms energy: -370.614875
where:
bonds (distance) C4'-P energy: -72.462
bonds (distance) P-C4' energy: -75.188
flat angles C4'-P-C4' energy: -71.146
flat angles P-C4'-P energy: -50.780
tors. eta vs tors. theta energy: -101.039
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: 4, replica: 2
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -1106.425615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.425615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.858395 (E_RNA)
where:
Base-Base interactions energy: -762.166
where: short stacking energy: -343.464
Base-Backbone interact. energy: 0.995
local terms energy: -345.686922
where:
bonds (distance) C4'-P energy: -55.745
bonds (distance) P-C4' energy: -70.757
flat angles C4'-P-C4' energy: -77.616
flat angles P-C4'-P energy: -51.984
tors. eta vs tors. theta energy: -89.584
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -1036.265886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.265886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.267856 (E_RNA)
where:
Base-Base interactions energy: -691.125
where: short stacking energy: -310.956
Base-Backbone interact. energy: -0.185
local terms energy: -345.957452
where:
bonds (distance) C4'-P energy: -59.477
bonds (distance) P-C4' energy: -74.928
flat angles C4'-P-C4' energy: -71.582
flat angles P-C4'-P energy: -45.213
tors. eta vs tors. theta energy: -94.757
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: 7
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -1008.986617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.986617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.597872 (E_RNA)
where:
Base-Base interactions energy: -709.343
where: short stacking energy: -294.579
Base-Backbone interact. energy: -0.638
local terms energy: -299.616784
where:
bonds (distance) C4'-P energy: -68.878
bonds (distance) P-C4' energy: -51.785
flat angles C4'-P-C4' energy: -65.433
flat angles P-C4'-P energy: -39.330
tors. eta vs tors. theta energy: -74.190
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: 382
Temperature: 1.200000
Total energy: -875.584198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.584198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.875988 (E_RNA)
where:
Base-Base interactions energy: -596.044
where: short stacking energy: -262.919
Base-Backbone interact. energy: 1.827
local terms energy: -281.659719
where:
bonds (distance) C4'-P energy: -47.688
bonds (distance) P-C4' energy: -65.913
flat angles C4'-P-C4' energy: -54.095
flat angles P-C4'-P energy: -42.187
tors. eta vs tors. theta energy: -71.777
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -862.223263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.223263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.967065 (E_RNA)
where:
Base-Base interactions energy: -560.802
where: short stacking energy: -240.823
Base-Backbone interact. energy: -1.908
local terms energy: -301.257564
where:
bonds (distance) C4'-P energy: -59.185
bonds (distance) P-C4' energy: -66.177
flat angles C4'-P-C4' energy: -68.953
flat angles P-C4'-P energy: -38.254
tors. eta vs tors. theta energy: -68.688
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: 9, replica: 8
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -785.625791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.625791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.365361 (E_RNA)
where:
Base-Base interactions energy: -508.544
where: short stacking energy: -233.203
Base-Backbone interact. energy: 3.381
local terms energy: -281.202421
where:
bonds (distance) C4'-P energy: -63.153
bonds (distance) P-C4' energy: -57.050
flat angles C4'-P-C4' energy: -62.313
flat angles P-C4'-P energy: -44.281
tors. eta vs tors. theta energy: -54.405
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: 10, replica: 1
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -734.719365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.719365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.665176 (E_RNA)
where:
Base-Base interactions energy: -495.053
where: short stacking energy: -204.920
Base-Backbone interact. energy: 0.298
local terms energy: -240.910241
where:
bonds (distance) C4'-P energy: -56.777
bonds (distance) P-C4' energy: -52.618
flat angles C4'-P-C4' energy: -51.017
flat angles P-C4'-P energy: -40.545
tors. eta vs tors. theta energy: -39.953
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: 1, replica: 4
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -1212.750606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.750606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.451091 (E_RNA)
where:
Base-Base interactions energy: -833.027
where: short stacking energy: -354.412
Base-Backbone interact. energy: -1.082
local terms energy: -379.341665
where:
bonds (distance) C4'-P energy: -69.229
bonds (distance) P-C4' energy: -78.082
flat angles C4'-P-C4' energy: -81.540
flat angles P-C4'-P energy: -49.698
tors. eta vs tors. theta energy: -100.793
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: 9
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -1201.456281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.456281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.074009 (E_RNA)
where:
Base-Base interactions energy: -838.557
where: short stacking energy: -366.428
Base-Backbone interact. energy: -2.086
local terms energy: -361.430662
where:
bonds (distance) C4'-P energy: -65.550
bonds (distance) P-C4' energy: -67.604
flat angles C4'-P-C4' energy: -67.271
flat angles P-C4'-P energy: -53.076
tors. eta vs tors. theta energy: -107.929
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -1197.251676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.251676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.939263 (E_RNA)
where:
Base-Base interactions energy: -833.709
where: short stacking energy: -350.495
Base-Backbone interact. energy: -3.417
local terms energy: -360.813848
where:
bonds (distance) C4'-P energy: -71.004
bonds (distance) P-C4' energy: -71.488
flat angles C4'-P-C4' energy: -75.753
flat angles P-C4'-P energy: -42.100
tors. eta vs tors. theta energy: -100.469
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -1104.980455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.980455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.333563 (E_RNA)
where:
Base-Base interactions energy: -760.764
where: short stacking energy: -330.060
Base-Backbone interact. energy: -1.617
local terms energy: -342.952832
where:
bonds (distance) C4'-P energy: -68.219
bonds (distance) P-C4' energy: -67.155
flat angles C4'-P-C4' energy: -64.617
flat angles P-C4'-P energy: -51.418
tors. eta vs tors. theta energy: -91.544
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: 5, replica: 3
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -1020.348289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.348289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.248389 (E_RNA)
where:
Base-Base interactions energy: -694.020
where: short stacking energy: -326.958
Base-Backbone interact. energy: -0.271
local terms energy: -326.956684
where:
bonds (distance) C4'-P energy: -62.347
bonds (distance) P-C4' energy: -66.297
flat angles C4'-P-C4' energy: -69.375
flat angles P-C4'-P energy: -45.019
tors. eta vs tors. theta energy: -83.918
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: 6, replica: 7
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -1027.728287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.728287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.150064 (E_RNA)
where:
Base-Base interactions energy: -712.297
where: short stacking energy: -294.129
Base-Backbone interact. energy: 1.205
local terms energy: -317.058808
where:
bonds (distance) C4'-P energy: -64.947
bonds (distance) P-C4' energy: -53.840
flat angles C4'-P-C4' energy: -71.410
flat angles P-C4'-P energy: -42.688
tors. eta vs tors. theta energy: -84.174
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -916.034451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.034451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.817259 (E_RNA)
where:
Base-Base interactions energy: -646.833
where: short stacking energy: -287.594
Base-Backbone interact. energy: 1.500
local terms energy: -271.484168
where:
bonds (distance) C4'-P energy: -49.752
bonds (distance) P-C4' energy: -53.687
flat angles C4'-P-C4' energy: -58.633
flat angles P-C4'-P energy: -26.485
tors. eta vs tors. theta energy: -82.927
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: 8, replica: 5
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -894.699016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.699016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.463698 (E_RNA)
where:
Base-Base interactions energy: -592.432
where: short stacking energy: -270.424
Base-Backbone interact. energy: 0.771
local terms energy: -303.801995
where:
bonds (distance) C4'-P energy: -47.345
bonds (distance) P-C4' energy: -62.156
flat angles C4'-P-C4' energy: -70.407
flat angles P-C4'-P energy: -44.845
tors. eta vs tors. theta energy: -79.050
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: 9, replica: 8
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -763.832408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.832408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.660980 (E_RNA)
where:
Base-Base interactions energy: -517.196
where: short stacking energy: -232.040
Base-Backbone interact. energy: -1.144
local terms energy: -246.320400
where:
bonds (distance) C4'-P energy: -54.205
bonds (distance) P-C4' energy: -57.348
flat angles C4'-P-C4' energy: -67.928
flat angles P-C4'-P energy: -22.041
tors. eta vs tors. theta energy: -44.798
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: 10, replica: 1
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -745.493115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.493115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.224917 (E_RNA)
where:
Base-Base interactions energy: -516.082
where: short stacking energy: -199.201
Base-Backbone interact. energy: 1.923
local terms energy: -232.066015
where:
bonds (distance) C4'-P energy: -55.308
bonds (distance) P-C4' energy: -62.666
flat angles C4'-P-C4' energy: -41.272
flat angles P-C4'-P energy: -39.020
tors. eta vs tors. theta energy: -33.800
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: 1, replica: 9
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -1234.224914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.224914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.317057 (E_RNA)
where:
Base-Base interactions energy: -861.074
where: short stacking energy: -364.331
Base-Backbone interact. energy: -2.381
local terms energy: -370.862424
where:
bonds (distance) C4'-P energy: -74.834
bonds (distance) P-C4' energy: -73.100
flat angles C4'-P-C4' energy: -63.120
flat angles P-C4'-P energy: -54.821
tors. eta vs tors. theta energy: -104.987
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -1206.535917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.535917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.946416 (E_RNA)
where:
Base-Base interactions energy: -843.419
where: short stacking energy: -359.474
Base-Backbone interact. energy: -0.983
local terms energy: -362.543920
where:
bonds (distance) C4'-P energy: -62.663
bonds (distance) P-C4' energy: -70.558
flat angles C4'-P-C4' energy: -80.253
flat angles P-C4'-P energy: -43.749
tors. eta vs tors. theta energy: -105.320
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -1197.572281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.572281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.503624 (E_RNA)
where:
Base-Base interactions energy: -835.576
where: short stacking energy: -335.697
Base-Backbone interact. energy: -1.751
local terms energy: -361.176656
where:
bonds (distance) C4'-P energy: -70.108
bonds (distance) P-C4' energy: -61.897
flat angles C4'-P-C4' energy: -74.276
flat angles P-C4'-P energy: -61.162
tors. eta vs tors. theta energy: -93.733
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -1111.627420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.627420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.171815 (E_RNA)
where:
Base-Base interactions energy: -772.041
where: short stacking energy: -313.488
Base-Backbone interact. energy: -1.389
local terms energy: -338.742011
where:
bonds (distance) C4'-P energy: -67.167
bonds (distance) P-C4' energy: -51.627
flat angles C4'-P-C4' energy: -77.800
flat angles P-C4'-P energy: -45.725
tors. eta vs tors. theta energy: -96.423
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: 5, replica: 3
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -1045.903306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.903306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.347889 (E_RNA)
where:
Base-Base interactions energy: -707.721
where: short stacking energy: -319.743
Base-Backbone interact. energy: 0.020
local terms energy: -338.647675
where:
bonds (distance) C4'-P energy: -71.359
bonds (distance) P-C4' energy: -51.283
flat angles C4'-P-C4' energy: -71.212
flat angles P-C4'-P energy: -54.463
tors. eta vs tors. theta energy: -90.332
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -984.576637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.576637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.196401 (E_RNA)
where:
Base-Base interactions energy: -676.529
where: short stacking energy: -283.113
Base-Backbone interact. energy: -2.166
local terms energy: -306.501367
where:
bonds (distance) C4'-P energy: -63.705
bonds (distance) P-C4' energy: -68.635
flat angles C4'-P-C4' energy: -65.041
flat angles P-C4'-P energy: -35.796
tors. eta vs tors. theta energy: -73.325
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: 7, replica: 6
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -937.516181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.516181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.360572 (E_RNA)
where:
Base-Base interactions energy: -633.672
where: short stacking energy: -292.747
Base-Backbone interact. energy: -0.352
local terms energy: -304.336278
where:
bonds (distance) C4'-P energy: -55.987
bonds (distance) P-C4' energy: -50.331
flat angles C4'-P-C4' energy: -69.224
flat angles P-C4'-P energy: -45.315
tors. eta vs tors. theta energy: -83.479
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: 8, replica: 5
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -873.408204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.408204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.229218 (E_RNA)
where:
Base-Base interactions energy: -574.168
where: short stacking energy: -253.309
Base-Backbone interact. energy: -0.481
local terms energy: -299.580281
where:
bonds (distance) C4'-P energy: -59.148
bonds (distance) P-C4' energy: -59.587
flat angles C4'-P-C4' energy: -62.519
flat angles P-C4'-P energy: -49.139
tors. eta vs tors. theta energy: -69.188
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -751.862313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.862313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.421874 (E_RNA)
where:
Base-Base interactions energy: -477.416
where: short stacking energy: -193.581
Base-Backbone interact. energy: -0.571
local terms energy: -275.435825
where:
bonds (distance) C4'-P energy: -58.362
bonds (distance) P-C4' energy: -67.991
flat angles C4'-P-C4' energy: -68.339
flat angles P-C4'-P energy: -37.222
tors. eta vs tors. theta energy: -43.522
Dist. restrs. and SS energy: 1.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -728.089510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.089510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.414610 (E_RNA)
where:
Base-Base interactions energy: -480.460
where: short stacking energy: -197.544
Base-Backbone interact. energy: -1.085
local terms energy: -246.869768
where:
bonds (distance) C4'-P energy: -57.817
bonds (distance) P-C4' energy: -55.238
flat angles C4'-P-C4' energy: -65.269
flat angles P-C4'-P energy: -30.762
tors. eta vs tors. theta energy: -37.784
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -1229.260799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.260799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.073491 (E_RNA)
where:
Base-Base interactions energy: -851.843
where: short stacking energy: -353.236
Base-Backbone interact. energy: -0.926
local terms energy: -377.304160
where:
bonds (distance) C4'-P energy: -69.967
bonds (distance) P-C4' energy: -74.571
flat angles C4'-P-C4' energy: -79.765
flat angles P-C4'-P energy: -51.309
tors. eta vs tors. theta energy: -101.692
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: 2, replica: 4
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -1217.634090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.634090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.084833 (E_RNA)
where:
Base-Base interactions energy: -835.697
where: short stacking energy: -357.317
Base-Backbone interact. energy: 0.025
local terms energy: -382.413215
where:
bonds (distance) C4'-P energy: -65.647
bonds (distance) P-C4' energy: -68.639
flat angles C4'-P-C4' energy: -81.598
flat angles P-C4'-P energy: -56.871
tors. eta vs tors. theta energy: -109.658
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -1154.644803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.644803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.238587 (E_RNA)
where:
Base-Base interactions energy: -819.008
where: short stacking energy: -328.101
Base-Backbone interact. energy: 1.217
local terms energy: -337.447366
where:
bonds (distance) C4'-P energy: -66.782
bonds (distance) P-C4' energy: -58.195
flat angles C4'-P-C4' energy: -74.782
flat angles P-C4'-P energy: -51.235
tors. eta vs tors. theta energy: -86.453
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: 4, replica: 2
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -1134.806066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.806066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.529172 (E_RNA)
where:
Base-Base interactions energy: -777.696
where: short stacking energy: -342.368
Base-Backbone interact. energy: -1.103
local terms energy: -356.730305
where:
bonds (distance) C4'-P energy: -65.971
bonds (distance) P-C4' energy: -66.421
flat angles C4'-P-C4' energy: -85.354
flat angles P-C4'-P energy: -42.747
tors. eta vs tors. theta energy: -96.237
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -1060.982674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.982674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.205575 (E_RNA)
where:
Base-Base interactions energy: -719.767
where: short stacking energy: -302.238
Base-Backbone interact. energy: -0.389
local terms energy: -341.049470
where:
bonds (distance) C4'-P energy: -59.889
bonds (distance) P-C4' energy: -72.835
flat angles C4'-P-C4' energy: -67.455
flat angles P-C4'-P energy: -46.008
tors. eta vs tors. theta energy: -94.862
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -987.612951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.612951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.218075 (E_RNA)
where:
Base-Base interactions energy: -685.420
where: short stacking energy: -285.267
Base-Backbone interact. energy: 1.691
local terms energy: -304.488712
where:
bonds (distance) C4'-P energy: -65.572
bonds (distance) P-C4' energy: -57.810
flat angles C4'-P-C4' energy: -66.807
flat angles P-C4'-P energy: -36.914
tors. eta vs tors. theta energy: -77.386
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -935.089465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.089465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.757080 (E_RNA)
where:
Base-Base interactions energy: -630.471
where: short stacking energy: -271.515
Base-Backbone interact. energy: 2.795
local terms energy: -308.081355
where:
bonds (distance) C4'-P energy: -67.410
bonds (distance) P-C4' energy: -57.496
flat angles C4'-P-C4' energy: -72.960
flat angles P-C4'-P energy: -47.079
tors. eta vs tors. theta energy: -63.137
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: 8, replica: 5
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -855.564604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.564604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.992031 (E_RNA)
where:
Base-Base interactions energy: -579.144
where: short stacking energy: -237.603
Base-Backbone interact. energy: -2.507
local terms energy: -274.340980
where:
bonds (distance) C4'-P energy: -65.707
bonds (distance) P-C4' energy: -55.152
flat angles C4'-P-C4' energy: -57.748
flat angles P-C4'-P energy: -30.294
tors. eta vs tors. theta energy: -65.440
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -778.977137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.977137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.687584 (E_RNA)
where:
Base-Base interactions energy: -511.179
where: short stacking energy: -218.404
Base-Backbone interact. energy: -1.654
local terms energy: -266.854287
where:
bonds (distance) C4'-P energy: -62.272
bonds (distance) P-C4' energy: -54.963
flat angles C4'-P-C4' energy: -61.588
flat angles P-C4'-P energy: -42.064
tors. eta vs tors. theta energy: -45.966
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -720.134563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.134563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.498110 (E_RNA)
where:
Base-Base interactions energy: -478.735
where: short stacking energy: -207.293
Base-Backbone interact. energy: -0.760
local terms energy: -244.002775
where:
bonds (distance) C4'-P energy: -61.188
bonds (distance) P-C4' energy: -69.879
flat angles C4'-P-C4' energy: -49.145
flat angles P-C4'-P energy: -35.433
tors. eta vs tors. theta energy: -28.358
Dist. restrs. and SS energy: 3.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -1226.921999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.921999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.474849 (E_RNA)
where:
Base-Base interactions energy: -854.559
where: short stacking energy: -373.423
Base-Backbone interact. energy: -0.343
local terms energy: -372.572661
where:
bonds (distance) C4'-P energy: -74.384
bonds (distance) P-C4' energy: -58.820
flat angles C4'-P-C4' energy: -79.169
flat angles P-C4'-P energy: -52.250
tors. eta vs tors. theta energy: -107.949
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: 2, replica: 9
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -1206.876562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.876562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.530491 (E_RNA)
where:
Base-Base interactions energy: -841.560
where: short stacking energy: -354.834
Base-Backbone interact. energy: -2.105
local terms energy: -363.864993
where:
bonds (distance) C4'-P energy: -60.052
bonds (distance) P-C4' energy: -65.480
flat angles C4'-P-C4' energy: -82.082
flat angles P-C4'-P energy: -51.480
tors. eta vs tors. theta energy: -104.770
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: 3, replica: 10
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -1178.773793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.773793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.955508 (E_RNA)
where:
Base-Base interactions energy: -833.128
where: short stacking energy: -342.622
Base-Backbone interact. energy: -1.710
local terms energy: -344.117409
where:
bonds (distance) C4'-P energy: -69.686
bonds (distance) P-C4' energy: -57.786
flat angles C4'-P-C4' energy: -75.952
flat angles P-C4'-P energy: -49.064
tors. eta vs tors. theta energy: -91.629
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -1129.425253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.425253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.809187 (E_RNA)
where:
Base-Base interactions energy: -767.856
where: short stacking energy: -323.679
Base-Backbone interact. energy: -1.032
local terms energy: -360.920641
where:
bonds (distance) C4'-P energy: -62.302
bonds (distance) P-C4' energy: -66.911
flat angles C4'-P-C4' energy: -79.357
flat angles P-C4'-P energy: -58.614
tors. eta vs tors. theta energy: -93.736
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -979.788231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.788231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.202472 (E_RNA)
where:
Base-Base interactions energy: -675.399
where: short stacking energy: -279.157
Base-Backbone interact. energy: -3.533
local terms energy: -304.270884
where:
bonds (distance) C4'-P energy: -61.040
bonds (distance) P-C4' energy: -57.429
flat angles C4'-P-C4' energy: -68.205
flat angles P-C4'-P energy: -43.929
tors. eta vs tors. theta energy: -73.669
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: 6, replica: 3
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -1019.666254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.666254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.122149 (E_RNA)
where:
Base-Base interactions energy: -683.371
where: short stacking energy: -302.946
Base-Backbone interact. energy: 0.400
local terms energy: -338.151533
where:
bonds (distance) C4'-P energy: -64.745
bonds (distance) P-C4' energy: -59.052
flat angles C4'-P-C4' energy: -74.819
flat angles P-C4'-P energy: -50.797
tors. eta vs tors. theta energy: -88.739
Dist. restrs. and SS energy: 1.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -878.437732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.437732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.870339 (E_RNA)
where:
Base-Base interactions energy: -594.681
where: short stacking energy: -255.840
Base-Backbone interact. energy: 0.839
local terms energy: -285.028562
where:
bonds (distance) C4'-P energy: -60.908
bonds (distance) P-C4' energy: -46.522
flat angles C4'-P-C4' energy: -61.690
flat angles P-C4'-P energy: -45.279
tors. eta vs tors. theta energy: -70.630
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -861.827116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.827116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.179023 (E_RNA)
where:
Base-Base interactions energy: -580.133
where: short stacking energy: -259.033
Base-Backbone interact. energy: -1.537
local terms energy: -280.508755
where:
bonds (distance) C4'-P energy: -62.824
bonds (distance) P-C4' energy: -49.424
flat angles C4'-P-C4' energy: -64.386
flat angles P-C4'-P energy: -33.782
tors. eta vs tors. theta energy: -70.093
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: 9, replica: 1
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -777.539359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.539359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.552455 (E_RNA)
where:
Base-Base interactions energy: -517.790
where: short stacking energy: -216.060
Base-Backbone interact. energy: -1.112
local terms energy: -259.650513
where:
bonds (distance) C4'-P energy: -54.675
bonds (distance) P-C4' energy: -64.360
flat angles C4'-P-C4' energy: -62.494
flat angles P-C4'-P energy: -34.636
tors. eta vs tors. theta energy: -43.485
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -747.900697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.900697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.673635 (E_RNA)
where:
Base-Base interactions energy: -513.591
where: short stacking energy: -207.071
Base-Backbone interact. energy: 0.485
local terms energy: -235.567837
where:
bonds (distance) C4'-P energy: -54.764
bonds (distance) P-C4' energy: -49.440
flat angles C4'-P-C4' energy: -60.800
flat angles P-C4'-P energy: -18.048
tors. eta vs tors. theta energy: -52.516
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -1234.366044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.366044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.662634 (E_RNA)
where:
Base-Base interactions energy: -841.035
where: short stacking energy: -372.965
Base-Backbone interact. energy: 1.353
local terms energy: -394.981163
where:
bonds (distance) C4'-P energy: -73.482
bonds (distance) P-C4' energy: -70.223
flat angles C4'-P-C4' energy: -87.927
flat angles P-C4'-P energy: -61.673
tors. eta vs tors. theta energy: -101.677
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -1192.358323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.358323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.658626 (E_RNA)
where:
Base-Base interactions energy: -839.586
where: short stacking energy: -347.909
Base-Backbone interact. energy: -0.879
local terms energy: -352.193190
where:
bonds (distance) C4'-P energy: -73.571
bonds (distance) P-C4' energy: -65.399
flat angles C4'-P-C4' energy: -72.100
flat angles P-C4'-P energy: -45.488
tors. eta vs tors. theta energy: -95.635
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: 9
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -1164.957466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.957466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.358139 (E_RNA)
where:
Base-Base interactions energy: -813.307
where: short stacking energy: -330.149
Base-Backbone interact. energy: 4.295
local terms energy: -357.345273
where:
bonds (distance) C4'-P energy: -62.663
bonds (distance) P-C4' energy: -65.492
flat angles C4'-P-C4' energy: -74.347
flat angles P-C4'-P energy: -52.345
tors. eta vs tors. theta energy: -102.497
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: 4, replica: 2
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -1144.100056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.100056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.452080 (E_RNA)
where:
Base-Base interactions energy: -781.898
where: short stacking energy: -336.515
Base-Backbone interact. energy: -0.739
local terms energy: -361.814872
where:
bonds (distance) C4'-P energy: -73.629
bonds (distance) P-C4' energy: -67.929
flat angles C4'-P-C4' energy: -78.143
flat angles P-C4'-P energy: -50.835
tors. eta vs tors. theta energy: -91.278
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: 5, replica: 7
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -988.840772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.840772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.563836 (E_RNA)
where:
Base-Base interactions energy: -671.205
where: short stacking energy: -282.078
Base-Backbone interact. energy: -0.519
local terms energy: -317.840184
where:
bonds (distance) C4'-P energy: -66.949
bonds (distance) P-C4' energy: -65.025
flat angles C4'-P-C4' energy: -64.976
flat angles P-C4'-P energy: -40.269
tors. eta vs tors. theta energy: -80.622
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -999.559309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.559309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.214606 (E_RNA)
where:
Base-Base interactions energy: -670.760
where: short stacking energy: -287.258
Base-Backbone interact. energy: -0.570
local terms energy: -328.884606
where:
bonds (distance) C4'-P energy: -58.433
bonds (distance) P-C4' energy: -67.586
flat angles C4'-P-C4' energy: -77.846
flat angles P-C4'-P energy: -43.728
tors. eta vs tors. theta energy: -81.292
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -876.337965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.337965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.799496 (E_RNA)
where:
Base-Base interactions energy: -587.967
where: short stacking energy: -267.471
Base-Backbone interact. energy: -0.836
local terms energy: -287.995924
where:
bonds (distance) C4'-P energy: -47.765
bonds (distance) P-C4' energy: -53.218
flat angles C4'-P-C4' energy: -65.345
flat angles P-C4'-P energy: -50.027
tors. eta vs tors. theta energy: -71.641
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -862.911077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.911077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.384913 (E_RNA)
where:
Base-Base interactions energy: -574.026
where: short stacking energy: -233.976
Base-Backbone interact. energy: 0.782
local terms energy: -290.140301
where:
bonds (distance) C4'-P energy: -62.896
bonds (distance) P-C4' energy: -58.529
flat angles C4'-P-C4' energy: -67.521
flat angles P-C4'-P energy: -35.977
tors. eta vs tors. theta energy: -65.216
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: 9, replica: 1
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -802.775987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.775987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.118423 (E_RNA)
where:
Base-Base interactions energy: -544.332
where: short stacking energy: -230.001
Base-Backbone interact. energy: 0.261
local terms energy: -259.047406
where:
bonds (distance) C4'-P energy: -54.310
bonds (distance) P-C4' energy: -50.113
flat angles C4'-P-C4' energy: -63.564
flat angles P-C4'-P energy: -47.369
tors. eta vs tors. theta energy: -43.692
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -732.647916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.647916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.368886 (E_RNA)
where:
Base-Base interactions energy: -504.006
where: short stacking energy: -189.882
Base-Backbone interact. energy: 8.232
local terms energy: -237.595344
where:
bonds (distance) C4'-P energy: -51.823
bonds (distance) P-C4' energy: -61.606
flat angles C4'-P-C4' energy: -50.508
flat angles P-C4'-P energy: -36.640
tors. eta vs tors. theta energy: -37.018
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -1234.875465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.875465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.398057 (E_RNA)
where:
Base-Base interactions energy: -866.675
where: short stacking energy: -353.104
Base-Backbone interact. energy: 0.440
local terms energy: -369.163442
where:
bonds (distance) C4'-P energy: -77.638
bonds (distance) P-C4' energy: -73.192
flat angles C4'-P-C4' energy: -76.002
flat angles P-C4'-P energy: -47.852
tors. eta vs tors. theta energy: -94.479
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -1205.593950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.593950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.791516 (E_RNA)
where:
Base-Base interactions energy: -838.568
where: short stacking energy: -359.542
Base-Backbone interact. energy: -0.853
local terms energy: -366.369957
where:
bonds (distance) C4'-P energy: -76.979
bonds (distance) P-C4' energy: -69.160
flat angles C4'-P-C4' energy: -75.615
flat angles P-C4'-P energy: -46.626
tors. eta vs tors. theta energy: -97.990
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -1172.346472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.346472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.981058 (E_RNA)
where:
Base-Base interactions energy: -799.276
where: short stacking energy: -340.285
Base-Backbone interact. energy: -0.565
local terms energy: -373.139781
where:
bonds (distance) C4'-P energy: -71.228
bonds (distance) P-C4' energy: -69.873
flat angles C4'-P-C4' energy: -74.585
flat angles P-C4'-P energy: -50.486
tors. eta vs tors. theta energy: -106.968
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -1103.535077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.535077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.298498 (E_RNA)
where:
Base-Base interactions energy: -764.297
where: short stacking energy: -326.381
Base-Backbone interact. energy: -0.567
local terms energy: -339.434397
where:
bonds (distance) C4'-P energy: -64.427
bonds (distance) P-C4' energy: -56.936
flat angles C4'-P-C4' energy: -75.685
flat angles P-C4'-P energy: -52.411
tors. eta vs tors. theta energy: -89.976
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: 5, replica: 7
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -1003.656079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.656079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.107936 (E_RNA)
where:
Base-Base interactions energy: -677.141
where: short stacking energy: -301.106
Base-Backbone interact. energy: -1.214
local terms energy: -325.752848
where:
bonds (distance) C4'-P energy: -62.165
bonds (distance) P-C4' energy: -59.320
flat angles C4'-P-C4' energy: -79.184
flat angles P-C4'-P energy: -46.404
tors. eta vs tors. theta energy: -78.679
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: 6, replica: 3
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -1019.853447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.853447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.676162 (E_RNA)
where:
Base-Base interactions energy: -703.133
where: short stacking energy: -309.013
Base-Backbone interact. energy: -1.203
local terms energy: -316.340611
where:
bonds (distance) C4'-P energy: -64.551
bonds (distance) P-C4' energy: -48.276
flat angles C4'-P-C4' energy: -73.524
flat angles P-C4'-P energy: -38.224
tors. eta vs tors. theta energy: -91.766
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: 7, replica: 5
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -865.796766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.796766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.256046 (E_RNA)
where:
Base-Base interactions energy: -580.751
where: short stacking energy: -256.915
Base-Backbone interact. energy: 0.873
local terms energy: -286.378744
where:
bonds (distance) C4'-P energy: -57.956
bonds (distance) P-C4' energy: -56.308
flat angles C4'-P-C4' energy: -66.336
flat angles P-C4'-P energy: -36.794
tors. eta vs tors. theta energy: -68.985
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -799.184788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.184788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.186328 (E_RNA)
where:
Base-Base interactions energy: -533.424
where: short stacking energy: -220.993
Base-Backbone interact. energy: 0.192
local terms energy: -266.953543
where:
bonds (distance) C4'-P energy: -58.141
bonds (distance) P-C4' energy: -62.626
flat angles C4'-P-C4' energy: -50.218
flat angles P-C4'-P energy: -48.828
tors. eta vs tors. theta energy: -47.142
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: 9, replica: 1
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -751.552049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.552049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.927789 (E_RNA)
where:
Base-Base interactions energy: -499.760
where: short stacking energy: -206.611
Base-Backbone interact. energy: 1.496
local terms energy: -254.664171
where:
bonds (distance) C4'-P energy: -58.304
bonds (distance) P-C4' energy: -59.650
flat angles C4'-P-C4' energy: -54.963
flat angles P-C4'-P energy: -36.664
tors. eta vs tors. theta energy: -45.082
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -708.191579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.191579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.651442 (E_RNA)
where:
Base-Base interactions energy: -473.134
where: short stacking energy: -186.576
Base-Backbone interact. energy: -1.901
local terms energy: -233.615826
where:
bonds (distance) C4'-P energy: -47.527
bonds (distance) P-C4' energy: -51.965
flat angles C4'-P-C4' energy: -61.414
flat angles P-C4'-P energy: -34.964
tors. eta vs tors. theta energy: -37.746
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: 1, replica: 10
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -1223.172820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.172820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.510583 (E_RNA)
where:
Base-Base interactions energy: -856.975
where: short stacking energy: -353.289
Base-Backbone interact. energy: -0.092
local terms energy: -366.442805
where:
bonds (distance) C4'-P energy: -64.427
bonds (distance) P-C4' energy: -70.922
flat angles C4'-P-C4' energy: -75.846
flat angles P-C4'-P energy: -55.164
tors. eta vs tors. theta energy: -100.083
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -1218.384922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.384922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.794152 (E_RNA)
where:
Base-Base interactions energy: -837.690
where: short stacking energy: -361.820
Base-Backbone interact. energy: -1.637
local terms energy: -379.466858
where:
bonds (distance) C4'-P energy: -70.506
bonds (distance) P-C4' energy: -75.207
flat angles C4'-P-C4' energy: -77.589
flat angles P-C4'-P energy: -49.855
tors. eta vs tors. theta energy: -106.309
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -1168.585944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.585944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.396330 (E_RNA)
where:
Base-Base interactions energy: -812.467
where: short stacking energy: -350.110
Base-Backbone interact. energy: -2.905
local terms energy: -354.025011
where:
bonds (distance) C4'-P energy: -58.977
bonds (distance) P-C4' energy: -65.135
flat angles C4'-P-C4' energy: -79.363
flat angles P-C4'-P energy: -48.192
tors. eta vs tors. theta energy: -102.358
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -1113.171331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.171331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.760559 (E_RNA)
where:
Base-Base interactions energy: -775.164
where: short stacking energy: -340.097
Base-Backbone interact. energy: -1.508
local terms energy: -337.088232
where:
bonds (distance) C4'-P energy: -60.052
bonds (distance) P-C4' energy: -67.945
flat angles C4'-P-C4' energy: -70.126
flat angles P-C4'-P energy: -43.326
tors. eta vs tors. theta energy: -95.638
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: 7
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -1003.349159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.349159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.575032 (E_RNA)
where:
Base-Base interactions energy: -659.876
where: short stacking energy: -294.320
Base-Backbone interact. energy: -0.867
local terms energy: -342.831891
where:
bonds (distance) C4'-P energy: -65.933
bonds (distance) P-C4' energy: -66.554
flat angles C4'-P-C4' energy: -71.861
flat angles P-C4'-P energy: -53.999
tors. eta vs tors. theta energy: -84.485
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -1055.526606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.526606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.823001 (E_RNA)
where:
Base-Base interactions energy: -709.094
where: short stacking energy: -320.328
Base-Backbone interact. energy: -0.572
local terms energy: -347.157191
where:
bonds (distance) C4'-P energy: -54.009
bonds (distance) P-C4' energy: -69.402
flat angles C4'-P-C4' energy: -82.489
flat angles P-C4'-P energy: -48.204
tors. eta vs tors. theta energy: -93.053
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -874.489553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.489553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.095177 (E_RNA)
where:
Base-Base interactions energy: -575.977
where: short stacking energy: -242.048
Base-Backbone interact. energy: -0.868
local terms energy: -298.250049
where:
bonds (distance) C4'-P energy: -58.949
bonds (distance) P-C4' energy: -56.239
flat angles C4'-P-C4' energy: -58.924
flat angles P-C4'-P energy: -48.545
tors. eta vs tors. theta energy: -75.594
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: 8, replica: 1
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -830.957837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.957837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.463416 (E_RNA)
where:
Base-Base interactions energy: -559.956
where: short stacking energy: -256.383
Base-Backbone interact. energy: 0.569
local terms energy: -272.076249
where:
bonds (distance) C4'-P energy: -58.883
bonds (distance) P-C4' energy: -46.078
flat angles C4'-P-C4' energy: -67.586
flat angles P-C4'-P energy: -36.945
tors. eta vs tors. theta energy: -62.584
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: 9, replica: 6
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -779.731424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.731424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.524861 (E_RNA)
where:
Base-Base interactions energy: -511.190
where: short stacking energy: -214.433
Base-Backbone interact. energy: -0.896
local terms energy: -269.438583
where:
bonds (distance) C4'-P energy: -61.308
bonds (distance) P-C4' energy: -59.285
flat angles C4'-P-C4' energy: -55.433
flat angles P-C4'-P energy: -41.796
tors. eta vs tors. theta energy: -51.616
Dist. restrs. and SS energy: 1.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -732.505178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.505178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.302662 (E_RNA)
where:
Base-Base interactions energy: -509.871
where: short stacking energy: -202.512
Base-Backbone interact. energy: 1.511
local terms energy: -224.941961
where:
bonds (distance) C4'-P energy: -47.907
bonds (distance) P-C4' energy: -55.429
flat angles C4'-P-C4' energy: -55.250
flat angles P-C4'-P energy: -30.231
tors. eta vs tors. theta energy: -36.125
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: 1, replica: 4
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -1211.875608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.875608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.203170 (E_RNA)
where:
Base-Base interactions energy: -833.061
where: short stacking energy: -348.051
Base-Backbone interact. energy: -1.396
local terms energy: -377.747022
where:
bonds (distance) C4'-P energy: -73.129
bonds (distance) P-C4' energy: -71.548
flat angles C4'-P-C4' energy: -78.466
flat angles P-C4'-P energy: -55.610
tors. eta vs tors. theta energy: -98.995
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: 2, replica: 10
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -1191.902295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.902295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.306929 (E_RNA)
where:
Base-Base interactions energy: -833.793
where: short stacking energy: -354.603
Base-Backbone interact. energy: -0.860
local terms energy: -357.653203
where:
bonds (distance) C4'-P energy: -61.282
bonds (distance) P-C4' energy: -72.003
flat angles C4'-P-C4' energy: -75.606
flat angles P-C4'-P energy: -53.700
tors. eta vs tors. theta energy: -95.061
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -1167.726370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.726370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.357011 (E_RNA)
where:
Base-Base interactions energy: -817.116
where: short stacking energy: -344.463
Base-Backbone interact. energy: -2.747
local terms energy: -348.493579
where:
bonds (distance) C4'-P energy: -64.314
bonds (distance) P-C4' energy: -58.758
flat angles C4'-P-C4' energy: -75.611
flat angles P-C4'-P energy: -55.160
tors. eta vs tors. theta energy: -94.650
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -1122.654775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.654775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.259975 (E_RNA)
where:
Base-Base interactions energy: -803.317
where: short stacking energy: -337.824
Base-Backbone interact. energy: -2.323
local terms energy: -317.619989
where:
bonds (distance) C4'-P energy: -48.966
bonds (distance) P-C4' energy: -55.680
flat angles C4'-P-C4' energy: -74.135
flat angles P-C4'-P energy: -50.610
tors. eta vs tors. theta energy: -88.230
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -1054.323320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.323320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.263440 (E_RNA)
where:
Base-Base interactions energy: -723.302
where: short stacking energy: -316.331
Base-Backbone interact. energy: -0.462
local terms energy: -331.498959
where:
bonds (distance) C4'-P energy: -64.940
bonds (distance) P-C4' energy: -63.951
flat angles C4'-P-C4' energy: -75.378
flat angles P-C4'-P energy: -32.353
tors. eta vs tors. theta energy: -94.877
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: 7
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -978.142636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.142636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.405562 (E_RNA)
where:
Base-Base interactions energy: -675.053
where: short stacking energy: -287.364
Base-Backbone interact. energy: -1.198
local terms energy: -302.155360
where:
bonds (distance) C4'-P energy: -61.636
bonds (distance) P-C4' energy: -67.233
flat angles C4'-P-C4' energy: -59.028
flat angles P-C4'-P energy: -39.780
tors. eta vs tors. theta energy: -74.479
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: 7, replica: 5
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -830.574256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.574256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.886073 (E_RNA)
where:
Base-Base interactions energy: -545.841
where: short stacking energy: -232.146
Base-Backbone interact. energy: -0.826
local terms energy: -285.219614
where:
bonds (distance) C4'-P energy: -61.997
bonds (distance) P-C4' energy: -47.305
flat angles C4'-P-C4' energy: -70.500
flat angles P-C4'-P energy: -45.143
tors. eta vs tors. theta energy: -60.274
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: 8, replica: 1
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -808.941676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.941676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.151441 (E_RNA)
where:
Base-Base interactions energy: -533.187
where: short stacking energy: -210.283
Base-Backbone interact. energy: -1.999
local terms energy: -274.965090
where:
bonds (distance) C4'-P energy: -51.182
bonds (distance) P-C4' energy: -56.063
flat angles C4'-P-C4' energy: -67.431
flat angles P-C4'-P energy: -42.883
tors. eta vs tors. theta energy: -57.406
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: 9, replica: 6
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -753.104609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.104609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.857596 (E_RNA)
where:
Base-Base interactions energy: -479.060
where: short stacking energy: -210.388
Base-Backbone interact. energy: 0.934
local terms energy: -280.732067
where:
bonds (distance) C4'-P energy: -64.528
bonds (distance) P-C4' energy: -70.917
flat angles C4'-P-C4' energy: -62.435
flat angles P-C4'-P energy: -26.781
tors. eta vs tors. theta energy: -56.071
Dist. restrs. and SS energy: 5.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -716.178752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.178752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.977499 (E_RNA)
where:
Base-Base interactions energy: -471.697
where: short stacking energy: -206.562
Base-Backbone interact. energy: 1.795
local terms energy: -247.075190
where:
bonds (distance) C4'-P energy: -49.974
bonds (distance) P-C4' energy: -63.115
flat angles C4'-P-C4' energy: -50.544
flat angles P-C4'-P energy: -44.481
tors. eta vs tors. theta energy: -38.962
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: 1, replica: 4
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -1204.798290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.798290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.102784 (E_RNA)
where:
Base-Base interactions energy: -830.462
where: short stacking energy: -348.375
Base-Backbone interact. energy: 2.035
local terms energy: -376.676288
where:
bonds (distance) C4'-P energy: -76.320
bonds (distance) P-C4' energy: -62.370
flat angles C4'-P-C4' energy: -79.357
flat angles P-C4'-P energy: -58.621
tors. eta vs tors. theta energy: -100.008
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -1219.257881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.257881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.045886 (E_RNA)
where:
Base-Base interactions energy: -841.756
where: short stacking energy: -346.148
Base-Backbone interact. energy: -1.032
local terms energy: -377.258332
where:
bonds (distance) C4'-P energy: -67.101
bonds (distance) P-C4' energy: -76.794
flat angles C4'-P-C4' energy: -77.844
flat angles P-C4'-P energy: -50.179
tors. eta vs tors. theta energy: -105.340
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: 3, replica: 10
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -1202.506647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.506647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.326790 (E_RNA)
where:
Base-Base interactions energy: -845.126
where: short stacking energy: -349.778
Base-Backbone interact. energy: -1.098
local terms energy: -357.102663
where:
bonds (distance) C4'-P energy: -65.650
bonds (distance) P-C4' energy: -72.544
flat angles C4'-P-C4' energy: -75.692
flat angles P-C4'-P energy: -52.799
tors. eta vs tors. theta energy: -90.418
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -1142.050683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.050683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.488563 (E_RNA)
where:
Base-Base interactions energy: -789.010
where: short stacking energy: -325.536
Base-Backbone interact. energy: 0.486
local terms energy: -353.965254
where:
bonds (distance) C4'-P energy: -70.615
bonds (distance) P-C4' energy: -63.562
flat angles C4'-P-C4' energy: -81.666
flat angles P-C4'-P energy: -50.640
tors. eta vs tors. theta energy: -87.482
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -1044.087415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.087415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.258650 (E_RNA)
where:
Base-Base interactions energy: -712.106
where: short stacking energy: -323.129
Base-Backbone interact. energy: -0.355
local terms energy: -331.797444
where:
bonds (distance) C4'-P energy: -62.282
bonds (distance) P-C4' energy: -58.658
flat angles C4'-P-C4' energy: -70.651
flat angles P-C4'-P energy: -49.186
tors. eta vs tors. theta energy: -91.020
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -1020.266368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.266368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.965325 (E_RNA)
where:
Base-Base interactions energy: -702.008
where: short stacking energy: -283.067
Base-Backbone interact. energy: -0.513
local terms energy: -318.444163
where:
bonds (distance) C4'-P energy: -55.404
bonds (distance) P-C4' energy: -56.842
flat angles C4'-P-C4' energy: -75.745
flat angles P-C4'-P energy: -50.094
tors. eta vs tors. theta energy: -80.359
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -862.815879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.815879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.287086 (E_RNA)
where:
Base-Base interactions energy: -597.648
where: short stacking energy: -255.983
Base-Backbone interact. energy: -1.498
local terms energy: -264.140758
where:
bonds (distance) C4'-P energy: -56.472
bonds (distance) P-C4' energy: -52.580
flat angles C4'-P-C4' energy: -68.583
flat angles P-C4'-P energy: -30.640
tors. eta vs tors. theta energy: -55.865
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -763.007594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.007594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.699400 (E_RNA)
where:
Base-Base interactions energy: -498.881
where: short stacking energy: -202.420
Base-Backbone interact. energy: 1.726
local terms energy: -267.543814
where:
bonds (distance) C4'-P energy: -61.686
bonds (distance) P-C4' energy: -63.824
flat angles C4'-P-C4' energy: -59.507
flat angles P-C4'-P energy: -39.750
tors. eta vs tors. theta energy: -42.778
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: 9, replica: 6
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -768.352545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.352545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.946567 (E_RNA)
where:
Base-Base interactions energy: -514.220
where: short stacking energy: -235.238
Base-Backbone interact. energy: 1.158
local terms energy: -255.884286
where:
bonds (distance) C4'-P energy: -56.541
bonds (distance) P-C4' energy: -53.642
flat angles C4'-P-C4' energy: -46.991
flat angles P-C4'-P energy: -42.146
tors. eta vs tors. theta energy: -56.565
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: 10, replica: 8
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -728.117617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.117617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.912904 (E_RNA)
where:
Base-Base interactions energy: -494.200
where: short stacking energy: -207.220
Base-Backbone interact. energy: -2.712
local terms energy: -233.001024
where:
bonds (distance) C4'-P energy: -50.147
bonds (distance) P-C4' energy: -51.958
flat angles C4'-P-C4' energy: -59.208
flat angles P-C4'-P energy: -29.723
tors. eta vs tors. theta energy: -41.965
Dist. restrs. and SS energy: 1.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -1251.672149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.672149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.083628 (E_RNA)
where:
Base-Base interactions energy: -866.396
where: short stacking energy: -358.348
Base-Backbone interact. energy: -0.403
local terms energy: -385.284834
where:
bonds (distance) C4'-P energy: -66.988
bonds (distance) P-C4' energy: -67.413
flat angles C4'-P-C4' energy: -79.826
flat angles P-C4'-P energy: -57.959
tors. eta vs tors. theta energy: -113.098
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -1204.374649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.374649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.967474 (E_RNA)
where:
Base-Base interactions energy: -833.558
where: short stacking energy: -355.774
Base-Backbone interact. energy: 1.855
local terms energy: -373.265278
where:
bonds (distance) C4'-P energy: -70.111
bonds (distance) P-C4' energy: -74.011
flat angles C4'-P-C4' energy: -79.546
flat angles P-C4'-P energy: -51.310
tors. eta vs tors. theta energy: -98.287
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: 3, replica: 10
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -1173.633865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.633865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.299886 (E_RNA)
where:
Base-Base interactions energy: -805.931
where: short stacking energy: -338.195
Base-Backbone interact. energy: 0.063
local terms energy: -369.432127
where:
bonds (distance) C4'-P energy: -69.198
bonds (distance) P-C4' energy: -78.269
flat angles C4'-P-C4' energy: -76.506
flat angles P-C4'-P energy: -51.474
tors. eta vs tors. theta energy: -93.985
Dist. restrs. and SS energy: 1.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -1098.251456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.251456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.491117 (E_RNA)
where:
Base-Base interactions energy: -757.733
where: short stacking energy: -321.355
Base-Backbone interact. energy: 0.037
local terms energy: -340.795795
where:
bonds (distance) C4'-P energy: -61.650
bonds (distance) P-C4' energy: -64.274
flat angles C4'-P-C4' energy: -71.223
flat angles P-C4'-P energy: -48.835
tors. eta vs tors. theta energy: -94.814
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -1025.957911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.957911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.193072 (E_RNA)
where:
Base-Base interactions energy: -697.923
where: short stacking energy: -326.967
Base-Backbone interact. energy: 1.819
local terms energy: -331.088726
where:
bonds (distance) C4'-P energy: -56.156
bonds (distance) P-C4' energy: -73.970
flat angles C4'-P-C4' energy: -64.707
flat angles P-C4'-P energy: -43.515
tors. eta vs tors. theta energy: -92.741
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: 6, replica: 7
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -992.021558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.021558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.318660 (E_RNA)
where:
Base-Base interactions energy: -698.380
where: short stacking energy: -305.995
Base-Backbone interact. energy: -0.891
local terms energy: -294.047256
where:
bonds (distance) C4'-P energy: -62.588
bonds (distance) P-C4' energy: -47.032
flat angles C4'-P-C4' energy: -68.462
flat angles P-C4'-P energy: -35.723
tors. eta vs tors. theta energy: -80.242
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -843.297084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.297084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.420345 (E_RNA)
where:
Base-Base interactions energy: -564.971
where: short stacking energy: -239.563
Base-Backbone interact. energy: 0.839
local terms energy: -280.288364
where:
bonds (distance) C4'-P energy: -55.805
bonds (distance) P-C4' energy: -59.998
flat angles C4'-P-C4' energy: -69.557
flat angles P-C4'-P energy: -33.660
tors. eta vs tors. theta energy: -61.269
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: 8, replica: 1
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -795.840637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.840637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.521830 (E_RNA)
where:
Base-Base interactions energy: -535.546
where: short stacking energy: -216.657
Base-Backbone interact. energy: -2.285
local terms energy: -258.690047
where:
bonds (distance) C4'-P energy: -57.693
bonds (distance) P-C4' energy: -58.183
flat angles C4'-P-C4' energy: -67.431
flat angles P-C4'-P energy: -37.245
tors. eta vs tors. theta energy: -38.139
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: 9, replica: 6
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -768.468845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.468845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.181415 (E_RNA)
where:
Base-Base interactions energy: -515.864
where: short stacking energy: -215.643
Base-Backbone interact. energy: 0.673
local terms energy: -253.990070
where:
bonds (distance) C4'-P energy: -53.532
bonds (distance) P-C4' energy: -64.700
flat angles C4'-P-C4' energy: -55.859
flat angles P-C4'-P energy: -31.646
tors. eta vs tors. theta energy: -48.254
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: 10, replica: 8
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -708.989312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.989312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.226454 (E_RNA)
where:
Base-Base interactions energy: -465.225
where: short stacking energy: -191.676
Base-Backbone interact. energy: -0.507
local terms energy: -249.494059
where:
bonds (distance) C4'-P energy: -58.565
bonds (distance) P-C4' energy: -56.976
flat angles C4'-P-C4' energy: -58.119
flat angles P-C4'-P energy: -30.288
tors. eta vs tors. theta energy: -45.546
Dist. restrs. and SS energy: 6.237 (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: 9
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -1219.537299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.537299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.759136 (E_RNA)
where:
Base-Base interactions energy: -842.109
where: short stacking energy: -363.005
Base-Backbone interact. energy: -2.116
local terms energy: -375.534053
where:
bonds (distance) C4'-P energy: -60.797
bonds (distance) P-C4' energy: -67.576
flat angles C4'-P-C4' energy: -75.608
flat angles P-C4'-P energy: -63.246
tors. eta vs tors. theta energy: -108.306
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: 4
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -1203.398241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.398241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.154733 (E_RNA)
where:
Base-Base interactions energy: -859.303
where: short stacking energy: -374.560
Base-Backbone interact. energy: -0.588
local terms energy: -344.264182
where:
bonds (distance) C4'-P energy: -56.316
bonds (distance) P-C4' energy: -66.698
flat angles C4'-P-C4' energy: -78.875
flat angles P-C4'-P energy: -46.569
tors. eta vs tors. theta energy: -95.806
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: 3, replica: 10
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -1181.649249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.649249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.158352 (E_RNA)
where:
Base-Base interactions energy: -830.945
where: short stacking energy: -349.578
Base-Backbone interact. energy: -1.923
local terms energy: -349.290391
where:
bonds (distance) C4'-P energy: -65.376
bonds (distance) P-C4' energy: -61.621
flat angles C4'-P-C4' energy: -77.205
flat angles P-C4'-P energy: -51.673
tors. eta vs tors. theta energy: -93.415
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -1104.788441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.788441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.120542 (E_RNA)
where:
Base-Base interactions energy: -745.659
where: short stacking energy: -319.913
Base-Backbone interact. energy: -0.977
local terms energy: -358.485166
where:
bonds (distance) C4'-P energy: -67.397
bonds (distance) P-C4' energy: -70.022
flat angles C4'-P-C4' energy: -79.225
flat angles P-C4'-P energy: -57.926
tors. eta vs tors. theta energy: -83.915
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -1064.907098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.907098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.217802 (E_RNA)
where:
Base-Base interactions energy: -722.561
where: short stacking energy: -312.899
Base-Backbone interact. energy: 0.373
local terms energy: -343.029936
where:
bonds (distance) C4'-P energy: -67.618
bonds (distance) P-C4' energy: -75.999
flat angles C4'-P-C4' energy: -67.303
flat angles P-C4'-P energy: -43.664
tors. eta vs tors. theta energy: -88.446
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -1037.295051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.295051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.652633 (E_RNA)
where:
Base-Base interactions energy: -724.845
where: short stacking energy: -287.575
Base-Backbone interact. energy: -2.697
local terms energy: -310.110723
where:
bonds (distance) C4'-P energy: -59.076
bonds (distance) P-C4' energy: -66.591
flat angles C4'-P-C4' energy: -65.533
flat angles P-C4'-P energy: -48.256
tors. eta vs tors. theta energy: -70.654
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -875.034561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.034561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.389430 (E_RNA)
where:
Base-Base interactions energy: -596.353
where: short stacking energy: -242.732
Base-Backbone interact. energy: -1.064
local terms energy: -278.972309
where:
bonds (distance) C4'-P energy: -56.572
bonds (distance) P-C4' energy: -65.602
flat angles C4'-P-C4' energy: -57.631
flat angles P-C4'-P energy: -30.799
tors. eta vs tors. theta energy: -68.368
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -801.529584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.529584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.354818 (E_RNA)
where:
Base-Base interactions energy: -511.820
where: short stacking energy: -217.574
Base-Backbone interact. energy: -1.419
local terms energy: -289.115891
where:
bonds (distance) C4'-P energy: -64.831
bonds (distance) P-C4' energy: -53.907
flat angles C4'-P-C4' energy: -70.254
flat angles P-C4'-P energy: -47.767
tors. eta vs tors. theta energy: -52.356
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: 9, replica: 1
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -743.739874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.739874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.716061 (E_RNA)
where:
Base-Base interactions energy: -504.633
where: short stacking energy: -195.202
Base-Backbone interact. energy: -1.001
local terms energy: -239.081768
where:
bonds (distance) C4'-P energy: -49.784
bonds (distance) P-C4' energy: -74.783
flat angles C4'-P-C4' energy: -54.503
flat angles P-C4'-P energy: -24.237
tors. eta vs tors. theta energy: -35.775
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -701.707027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.707027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.425754 (E_RNA)
where:
Base-Base interactions energy: -458.278
where: short stacking energy: -201.913
Base-Backbone interact. energy: 1.417
local terms energy: -247.564460
where:
bonds (distance) C4'-P energy: -57.665
bonds (distance) P-C4' energy: -60.963
flat angles C4'-P-C4' energy: -63.601
flat angles P-C4'-P energy: -28.638
tors. eta vs tors. theta energy: -36.697
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: 1, replica: 9
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -1232.918922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.918922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.000220 (E_RNA)
where:
Base-Base interactions energy: -856.241
where: short stacking energy: -366.268
Base-Backbone interact. energy: -1.842
local terms energy: -375.917388
where:
bonds (distance) C4'-P energy: -69.468
bonds (distance) P-C4' energy: -63.132
flat angles C4'-P-C4' energy: -82.780
flat angles P-C4'-P energy: -49.528
tors. eta vs tors. theta energy: -111.010
Dist. restrs. and SS energy: 1.081 (S_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: 394
Temperature: 0.950000
Total energy: -1194.001195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.001195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.754704 (E_RNA)
where:
Base-Base interactions energy: -828.928
where: short stacking energy: -369.018
Base-Backbone interact. energy: -1.555
local terms energy: -364.271109
where:
bonds (distance) C4'-P energy: -66.278
bonds (distance) P-C4' energy: -72.312
flat angles C4'-P-C4' energy: -79.562
flat angles P-C4'-P energy: -36.147
tors. eta vs tors. theta energy: -109.972
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: 10
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -1198.204659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.204659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.680579 (E_RNA)
where:
Base-Base interactions energy: -853.544
where: short stacking energy: -363.215
Base-Backbone interact. energy: -2.520
local terms energy: -342.616008
where:
bonds (distance) C4'-P energy: -66.952
bonds (distance) P-C4' energy: -56.907
flat angles C4'-P-C4' energy: -78.320
flat angles P-C4'-P energy: -40.751
tors. eta vs tors. theta energy: -99.686
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -1098.588477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.588477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.179882 (E_RNA)
where:
Base-Base interactions energy: -754.720
where: short stacking energy: -324.348
Base-Backbone interact. energy: -2.283
local terms energy: -342.177625
where:
bonds (distance) C4'-P energy: -63.583
bonds (distance) P-C4' energy: -73.664
flat angles C4'-P-C4' energy: -64.900
flat angles P-C4'-P energy: -49.757
tors. eta vs tors. theta energy: -90.273
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: 5, replica: 7
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -1029.904167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.904167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.521763 (E_RNA)
where:
Base-Base interactions energy: -707.845
where: short stacking energy: -298.772
Base-Backbone interact. energy: -1.319
local terms energy: -321.357309
where:
bonds (distance) C4'-P energy: -64.637
bonds (distance) P-C4' energy: -67.442
flat angles C4'-P-C4' energy: -63.558
flat angles P-C4'-P energy: -51.362
tors. eta vs tors. theta energy: -74.358
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -1026.548473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.548473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.579059 (E_RNA)
where:
Base-Base interactions energy: -689.628
where: short stacking energy: -299.320
Base-Backbone interact. energy: -1.103
local terms energy: -336.848024
where:
bonds (distance) C4'-P energy: -64.176
bonds (distance) P-C4' energy: -62.560
flat angles C4'-P-C4' energy: -73.181
flat angles P-C4'-P energy: -50.005
tors. eta vs tors. theta energy: -86.926
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -874.113611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.113611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.267436 (E_RNA)
where:
Base-Base interactions energy: -591.683
where: short stacking energy: -264.990
Base-Backbone interact. energy: -0.712
local terms energy: -282.872901
where:
bonds (distance) C4'-P energy: -45.344
bonds (distance) P-C4' energy: -55.652
flat angles C4'-P-C4' energy: -65.201
flat angles P-C4'-P energy: -45.925
tors. eta vs tors. theta energy: -70.751
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: 8, replica: 6
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -813.122886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.122886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.949950 (E_RNA)
where:
Base-Base interactions energy: -555.506
where: short stacking energy: -234.644
Base-Backbone interact. energy: -0.553
local terms energy: -257.890938
where:
bonds (distance) C4'-P energy: -63.807
bonds (distance) P-C4' energy: -67.576
flat angles C4'-P-C4' energy: -54.702
flat angles P-C4'-P energy: -25.403
tors. eta vs tors. theta energy: -46.403
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -732.678869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.678869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.566807 (E_RNA)
where:
Base-Base interactions energy: -493.504
where: short stacking energy: -190.356
Base-Backbone interact. energy: -2.392
local terms energy: -238.670637
where:
bonds (distance) C4'-P energy: -67.126
bonds (distance) P-C4' energy: -61.507
flat angles C4'-P-C4' energy: -48.730
flat angles P-C4'-P energy: -23.200
tors. eta vs tors. theta energy: -38.107
Dist. restrs. and SS energy: 1.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -729.378126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.378126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.698564 (E_RNA)
where:
Base-Base interactions energy: -483.394
where: short stacking energy: -193.726
Base-Backbone interact. energy: -2.401
local terms energy: -244.903915
where:
bonds (distance) C4'-P energy: -54.204
bonds (distance) P-C4' energy: -58.027
flat angles C4'-P-C4' energy: -59.527
flat angles P-C4'-P energy: -33.051
tors. eta vs tors. theta energy: -40.095
Dist. restrs. and SS energy: 1.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -1232.783516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.783516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.084927 (E_RNA)
where:
Base-Base interactions energy: -846.160
where: short stacking energy: -360.671
Base-Backbone interact. energy: -2.658
local terms energy: -384.267137
where:
bonds (distance) C4'-P energy: -74.053
bonds (distance) P-C4' energy: -67.760
flat angles C4'-P-C4' energy: -82.842
flat angles P-C4'-P energy: -50.164
tors. eta vs tors. theta energy: -109.449
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -1192.685414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.685414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.277724 (E_RNA)
where:
Base-Base interactions energy: -838.976
where: short stacking energy: -352.734
Base-Backbone interact. energy: -0.189
local terms energy: -354.112578
where:
bonds (distance) C4'-P energy: -59.056
bonds (distance) P-C4' energy: -68.002
flat angles C4'-P-C4' energy: -70.663
flat angles P-C4'-P energy: -55.136
tors. eta vs tors. theta energy: -101.257
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: 10
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -1186.489206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.489206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.991612 (E_RNA)
where:
Base-Base interactions energy: -832.368
where: short stacking energy: -346.075
Base-Backbone interact. energy: -0.898
local terms energy: -353.725457
where:
bonds (distance) C4'-P energy: -62.928
bonds (distance) P-C4' energy: -63.130
flat angles C4'-P-C4' energy: -81.029
flat angles P-C4'-P energy: -46.653
tors. eta vs tors. theta energy: -99.986
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -1101.572922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.572922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.040121 (E_RNA)
where:
Base-Base interactions energy: -770.847
where: short stacking energy: -320.158
Base-Backbone interact. energy: 0.151
local terms energy: -331.343694
where:
bonds (distance) C4'-P energy: -62.661
bonds (distance) P-C4' energy: -66.100
flat angles C4'-P-C4' energy: -74.002
flat angles P-C4'-P energy: -41.257
tors. eta vs tors. theta energy: -87.324
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: 7
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -1029.426742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.426742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.253481 (E_RNA)
where:
Base-Base interactions energy: -704.852
where: short stacking energy: -310.816
Base-Backbone interact. energy: -1.121
local terms energy: -324.280681
where:
bonds (distance) C4'-P energy: -73.461
bonds (distance) P-C4' energy: -55.530
flat angles C4'-P-C4' energy: -78.157
flat angles P-C4'-P energy: -39.184
tors. eta vs tors. theta energy: -77.948
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: 6, replica: 3
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -998.800304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.800304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.392847 (E_RNA)
where:
Base-Base interactions energy: -677.691
where: short stacking energy: -292.446
Base-Backbone interact. energy: 1.451
local terms energy: -323.153224
where:
bonds (distance) C4'-P energy: -63.224
bonds (distance) P-C4' energy: -64.893
flat angles C4'-P-C4' energy: -66.124
flat angles P-C4'-P energy: -47.629
tors. eta vs tors. theta energy: -81.283
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: 7, replica: 5
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -893.166187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.166187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.083577 (E_RNA)
where:
Base-Base interactions energy: -577.114
where: short stacking energy: -275.473
Base-Backbone interact. energy: -1.023
local terms energy: -316.946154
where:
bonds (distance) C4'-P energy: -68.510
bonds (distance) P-C4' energy: -61.305
flat angles C4'-P-C4' energy: -64.370
flat angles P-C4'-P energy: -47.772
tors. eta vs tors. theta energy: -74.989
Dist. restrs. and SS energy: 1.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -865.050933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.050933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.489064 (E_RNA)
where:
Base-Base interactions energy: -594.489
where: short stacking energy: -255.331
Base-Backbone interact. energy: 0.368
local terms energy: -271.368214
where:
bonds (distance) C4'-P energy: -64.014
bonds (distance) P-C4' energy: -57.497
flat angles C4'-P-C4' energy: -63.424
flat angles P-C4'-P energy: -30.831
tors. eta vs tors. theta energy: -55.602
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -741.977957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.977957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.635703 (E_RNA)
where:
Base-Base interactions energy: -491.983
where: short stacking energy: -187.908
Base-Backbone interact. energy: 2.975
local terms energy: -253.627468
where:
bonds (distance) C4'-P energy: -59.781
bonds (distance) P-C4' energy: -77.017
flat angles C4'-P-C4' energy: -46.981
flat angles P-C4'-P energy: -33.755
tors. eta vs tors. theta energy: -36.093
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: 10, replica: 8
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -728.865780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.865780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.159711 (E_RNA)
where:
Base-Base interactions energy: -491.273
where: short stacking energy: -196.339
Base-Backbone interact. energy: 1.954
local terms energy: -239.840570
where:
bonds (distance) C4'-P energy: -52.675
bonds (distance) P-C4' energy: -57.971
flat angles C4'-P-C4' energy: -51.576
flat angles P-C4'-P energy: -38.361
tors. eta vs tors. theta energy: -39.258
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -1229.896179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.896179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.274739 (E_RNA)
where:
Base-Base interactions energy: -867.452
where: short stacking energy: -381.322
Base-Backbone interact. energy: -0.425
local terms energy: -362.398173
where:
bonds (distance) C4'-P energy: -64.784
bonds (distance) P-C4' energy: -58.228
flat angles C4'-P-C4' energy: -83.964
flat angles P-C4'-P energy: -54.662
tors. eta vs tors. theta energy: -100.760
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -1197.340521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.340521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.004418 (E_RNA)
where:
Base-Base interactions energy: -824.031
where: short stacking energy: -356.270
Base-Backbone interact. energy: -2.835
local terms energy: -371.138660
where:
bonds (distance) C4'-P energy: -67.312
bonds (distance) P-C4' energy: -72.646
flat angles C4'-P-C4' energy: -75.841
flat angles P-C4'-P energy: -49.080
tors. eta vs tors. theta energy: -106.260
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: 10
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -1186.345025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.345025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.961578 (E_RNA)
where:
Base-Base interactions energy: -808.134
where: short stacking energy: -333.118
Base-Backbone interact. energy: -1.891
local terms energy: -376.936940
where:
bonds (distance) C4'-P energy: -66.607
bonds (distance) P-C4' energy: -74.711
flat angles C4'-P-C4' energy: -77.159
flat angles P-C4'-P energy: -58.924
tors. eta vs tors. theta energy: -99.536
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: 2
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -1120.127411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.127411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.559364 (E_RNA)
where:
Base-Base interactions energy: -771.147
where: short stacking energy: -324.450
Base-Backbone interact. energy: -2.775
local terms energy: -346.637300
where:
bonds (distance) C4'-P energy: -69.940
bonds (distance) P-C4' energy: -56.864
flat angles C4'-P-C4' energy: -71.096
flat angles P-C4'-P energy: -55.286
tors. eta vs tors. theta energy: -93.451
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: 3
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -1032.060296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.060296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.429744 (E_RNA)
where:
Base-Base interactions energy: -688.248
where: short stacking energy: -300.977
Base-Backbone interact. energy: -1.066
local terms energy: -343.115552
where:
bonds (distance) C4'-P energy: -65.771
bonds (distance) P-C4' energy: -66.207
flat angles C4'-P-C4' energy: -79.888
flat angles P-C4'-P energy: -42.591
tors. eta vs tors. theta energy: -88.659
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -1001.428762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.428762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.724089 (E_RNA)
where:
Base-Base interactions energy: -690.531
where: short stacking energy: -290.972
Base-Backbone interact. energy: 3.730
local terms energy: -314.922312
where:
bonds (distance) C4'-P energy: -63.702
bonds (distance) P-C4' energy: -62.376
flat angles C4'-P-C4' energy: -63.404
flat angles P-C4'-P energy: -42.820
tors. eta vs tors. theta energy: -82.621
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -884.693088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.693088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.071199 (E_RNA)
where:
Base-Base interactions energy: -579.308
where: short stacking energy: -250.788
Base-Backbone interact. energy: -1.084
local terms energy: -304.679175
where:
bonds (distance) C4'-P energy: -57.764
bonds (distance) P-C4' energy: -65.631
flat angles C4'-P-C4' energy: -69.519
flat angles P-C4'-P energy: -44.660
tors. eta vs tors. theta energy: -67.105
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: 8, replica: 6
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -852.286830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.286830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.601758 (E_RNA)
where:
Base-Base interactions energy: -569.977
where: short stacking energy: -250.892
Base-Backbone interact. energy: -1.600
local terms energy: -282.023998
where:
bonds (distance) C4'-P energy: -60.096
bonds (distance) P-C4' energy: -53.265
flat angles C4'-P-C4' energy: -66.356
flat angles P-C4'-P energy: -38.670
tors. eta vs tors. theta energy: -63.636
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: 9, replica: 8
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -770.370298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.370298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.656280 (E_RNA)
where:
Base-Base interactions energy: -516.126
where: short stacking energy: -208.745
Base-Backbone interact. energy: -0.011
local terms energy: -255.519590
where:
bonds (distance) C4'-P energy: -61.252
bonds (distance) P-C4' energy: -48.328
flat angles C4'-P-C4' energy: -59.415
flat angles P-C4'-P energy: -41.177
tors. eta vs tors. theta energy: -45.347
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -704.598122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.598122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.568488 (E_RNA)
where:
Base-Base interactions energy: -456.546
where: short stacking energy: -176.775
Base-Backbone interact. energy: 1.421
local terms energy: -250.443379
where:
bonds (distance) C4'-P energy: -66.511
bonds (distance) P-C4' energy: -56.963
flat angles C4'-P-C4' energy: -51.196
flat angles P-C4'-P energy: -34.341
tors. eta vs tors. theta energy: -41.432
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: 1, replica: 4
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -1229.277148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.277148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.419722 (E_RNA)
where:
Base-Base interactions energy: -839.814
where: short stacking energy: -359.826
Base-Backbone interact. energy: -0.806
local terms energy: -389.799458
where:
bonds (distance) C4'-P energy: -67.358
bonds (distance) P-C4' energy: -74.139
flat angles C4'-P-C4' energy: -80.999
flat angles P-C4'-P energy: -58.917
tors. eta vs tors. theta energy: -108.386
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: 2, replica: 10
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -1190.099982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.099982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.465608 (E_RNA)
where:
Base-Base interactions energy: -809.474
where: short stacking energy: -337.718
Base-Backbone interact. energy: -5.469
local terms energy: -375.522389
where:
bonds (distance) C4'-P energy: -71.434
bonds (distance) P-C4' energy: -70.504
flat angles C4'-P-C4' energy: -76.253
flat angles P-C4'-P energy: -52.744
tors. eta vs tors. theta energy: -104.587
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -1184.627269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.627269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.198626 (E_RNA)
where:
Base-Base interactions energy: -815.378
where: short stacking energy: -340.929
Base-Backbone interact. energy: -0.641
local terms energy: -369.178922
where:
bonds (distance) C4'-P energy: -69.113
bonds (distance) P-C4' energy: -71.180
flat angles C4'-P-C4' energy: -79.719
flat angles P-C4'-P energy: -43.749
tors. eta vs tors. theta energy: -105.419
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -1127.850184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.850184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.353730 (E_RNA)
where:
Base-Base interactions energy: -764.718
where: short stacking energy: -332.357
Base-Backbone interact. energy: -0.424
local terms energy: -363.211586
where:
bonds (distance) C4'-P energy: -73.751
bonds (distance) P-C4' energy: -61.797
flat angles C4'-P-C4' energy: -80.889
flat angles P-C4'-P energy: -55.119
tors. eta vs tors. theta energy: -91.655
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: 3
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -1010.560008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.560008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.334647 (E_RNA)
where:
Base-Base interactions energy: -691.387
where: short stacking energy: -318.164
Base-Backbone interact. energy: 0.383
local terms energy: -320.330608
where:
bonds (distance) C4'-P energy: -51.858
bonds (distance) P-C4' energy: -59.748
flat angles C4'-P-C4' energy: -69.418
flat angles P-C4'-P energy: -45.223
tors. eta vs tors. theta energy: -94.084
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: 6, replica: 7
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -990.008537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.008537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.593706 (E_RNA)
where:
Base-Base interactions energy: -691.657
where: short stacking energy: -280.205
Base-Backbone interact. energy: 6.352
local terms energy: -305.288527
where:
bonds (distance) C4'-P energy: -68.306
bonds (distance) P-C4' energy: -61.534
flat angles C4'-P-C4' energy: -70.419
flat angles P-C4'-P energy: -34.983
tors. eta vs tors. theta energy: -70.046
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -862.262305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.262305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.903824 (E_RNA)
where:
Base-Base interactions energy: -597.680
where: short stacking energy: -271.439
Base-Backbone interact. energy: 2.162
local terms energy: -267.386296
where:
bonds (distance) C4'-P energy: -58.296
bonds (distance) P-C4' energy: -61.927
flat angles C4'-P-C4' energy: -47.705
flat angles P-C4'-P energy: -35.518
tors. eta vs tors. theta energy: -63.941
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: 8, replica: 8
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -770.988434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.988434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.340652 (E_RNA)
where:
Base-Base interactions energy: -531.937
where: short stacking energy: -215.011
Base-Backbone interact. energy: -0.644
local terms energy: -239.759753
where:
bonds (distance) C4'-P energy: -45.718
bonds (distance) P-C4' energy: -55.049
flat angles C4'-P-C4' energy: -64.695
flat angles P-C4'-P energy: -35.341
tors. eta vs tors. theta energy: -38.957
Dist. restrs. and SS energy: 1.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -736.712639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.712639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.446162 (E_RNA)
where:
Base-Base interactions energy: -493.177
where: short stacking energy: -205.075
Base-Backbone interact. energy: -3.690
local terms energy: -240.579442
where:
bonds (distance) C4'-P energy: -54.597
bonds (distance) P-C4' energy: -54.010
flat angles C4'-P-C4' energy: -52.188
flat angles P-C4'-P energy: -38.110
tors. eta vs tors. theta energy: -41.675
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -759.527488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.527488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.082587 (E_RNA)
where:
Base-Base interactions energy: -510.335
where: short stacking energy: -215.835
Base-Backbone interact. energy: -2.162
local terms energy: -248.585205
where:
bonds (distance) C4'-P energy: -46.034
bonds (distance) P-C4' energy: -49.219
flat angles C4'-P-C4' energy: -63.292
flat angles P-C4'-P energy: -40.474
tors. eta vs tors. theta energy: -49.565
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -1240.215390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.215390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.358896 (E_RNA)
where:
Base-Base interactions energy: -865.936
where: short stacking energy: -354.769
Base-Backbone interact. energy: -0.692
local terms energy: -373.730820
where:
bonds (distance) C4'-P energy: -67.425
bonds (distance) P-C4' energy: -65.259
flat angles C4'-P-C4' energy: -84.778
flat angles P-C4'-P energy: -49.199
tors. eta vs tors. theta energy: -107.070
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -1225.111872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.111872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.339183 (E_RNA)
where:
Base-Base interactions energy: -845.509
where: short stacking energy: -344.050
Base-Backbone interact. energy: -1.752
local terms energy: -378.077911
where:
bonds (distance) C4'-P energy: -67.931
bonds (distance) P-C4' energy: -80.171
flat angles C4'-P-C4' energy: -82.886
flat angles P-C4'-P energy: -50.673
tors. eta vs tors. theta energy: -96.418
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -1160.932475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.932475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.683621 (E_RNA)
where:
Base-Base interactions energy: -814.844
where: short stacking energy: -338.357
Base-Backbone interact. energy: -0.992
local terms energy: -345.847643
where:
bonds (distance) C4'-P energy: -63.499
bonds (distance) P-C4' energy: -58.240
flat angles C4'-P-C4' energy: -76.403
flat angles P-C4'-P energy: -46.230
tors. eta vs tors. theta energy: -101.476
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: 4, replica: 2
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -1119.253125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.253125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.503773 (E_RNA)
where:
Base-Base interactions energy: -750.389
where: short stacking energy: -331.924
Base-Backbone interact. energy: -1.507
local terms energy: -367.606979
where:
bonds (distance) C4'-P energy: -69.398
bonds (distance) P-C4' energy: -65.470
flat angles C4'-P-C4' energy: -86.369
flat angles P-C4'-P energy: -59.078
tors. eta vs tors. theta energy: -87.292
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -1011.994724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.994724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.407353 (E_RNA)
where:
Base-Base interactions energy: -681.332
where: short stacking energy: -298.482
Base-Backbone interact. energy: 0.612
local terms energy: -331.687963
where:
bonds (distance) C4'-P energy: -65.253
bonds (distance) P-C4' energy: -62.295
flat angles C4'-P-C4' energy: -69.195
flat angles P-C4'-P energy: -45.863
tors. eta vs tors. theta energy: -89.082
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -984.868889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.868889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.419620 (E_RNA)
where:
Base-Base interactions energy: -671.930
where: short stacking energy: -295.837
Base-Backbone interact. energy: 0.929
local terms energy: -314.417788
where:
bonds (distance) C4'-P energy: -60.426
bonds (distance) P-C4' energy: -62.253
flat angles C4'-P-C4' energy: -71.358
flat angles P-C4'-P energy: -45.146
tors. eta vs tors. theta energy: -75.235
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -820.274184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.274184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.829019 (E_RNA)
where:
Base-Base interactions energy: -533.589
where: short stacking energy: -230.580
Base-Backbone interact. energy: -1.128
local terms energy: -286.112123
where:
bonds (distance) C4'-P energy: -56.280
bonds (distance) P-C4' energy: -69.116
flat angles C4'-P-C4' energy: -65.090
flat angles P-C4'-P energy: -32.990
tors. eta vs tors. theta energy: -62.635
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -788.540783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.540783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.700954 (E_RNA)
where:
Base-Base interactions energy: -544.605
where: short stacking energy: -225.356
Base-Backbone interact. energy: -0.558
local terms energy: -243.537516
where:
bonds (distance) C4'-P energy: -49.489
bonds (distance) P-C4' energy: -55.844
flat angles C4'-P-C4' energy: -61.759
flat angles P-C4'-P energy: -24.632
tors. eta vs tors. theta energy: -51.814
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -746.758394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.758394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.728144 (E_RNA)
where:
Base-Base interactions energy: -500.693
where: short stacking energy: -211.858
Base-Backbone interact. energy: 3.612
local terms energy: -251.647204
where:
bonds (distance) C4'-P energy: -57.711
bonds (distance) P-C4' energy: -60.269
flat angles C4'-P-C4' energy: -55.668
flat angles P-C4'-P energy: -29.284
tors. eta vs tors. theta energy: -48.716
Dist. restrs. and SS energy: 1.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -722.789066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.789066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.459672 (E_RNA)
where:
Base-Base interactions energy: -493.327
where: short stacking energy: -206.597
Base-Backbone interact. energy: -1.355
local terms energy: -231.777039
where:
bonds (distance) C4'-P energy: -44.042
bonds (distance) P-C4' energy: -56.110
flat angles C4'-P-C4' energy: -49.633
flat angles P-C4'-P energy: -39.763
tors. eta vs tors. theta energy: -42.229
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: 1, replica: 4
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -1222.428650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.428650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.525574 (E_RNA)
where:
Base-Base interactions energy: -868.921
where: short stacking energy: -375.937
Base-Backbone interact. energy: -1.173
local terms energy: -352.431461
where:
bonds (distance) C4'-P energy: -65.213
bonds (distance) P-C4' energy: -59.254
flat angles C4'-P-C4' energy: -76.365
flat angles P-C4'-P energy: -51.546
tors. eta vs tors. theta energy: -100.054
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -1199.360018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.360018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.727200 (E_RNA)
where:
Base-Base interactions energy: -839.772
where: short stacking energy: -351.800
Base-Backbone interact. energy: -1.846
local terms energy: -358.109258
where:
bonds (distance) C4'-P energy: -60.078
bonds (distance) P-C4' energy: -72.844
flat angles C4'-P-C4' energy: -77.738
flat angles P-C4'-P energy: -45.573
tors. eta vs tors. theta energy: -101.875
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: 9
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -1164.496400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.496400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.879244 (E_RNA)
where:
Base-Base interactions energy: -811.456
where: short stacking energy: -324.774
Base-Backbone interact. energy: -2.568
local terms energy: -350.855275
where:
bonds (distance) C4'-P energy: -62.797
bonds (distance) P-C4' energy: -71.821
flat angles C4'-P-C4' energy: -72.853
flat angles P-C4'-P energy: -54.487
tors. eta vs tors. theta energy: -88.898
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: 4, replica: 2
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -1110.015969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.015969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.422143 (E_RNA)
where:
Base-Base interactions energy: -778.530
where: short stacking energy: -340.018
Base-Backbone interact. energy: -0.839
local terms energy: -331.052866
where:
bonds (distance) C4'-P energy: -51.581
bonds (distance) P-C4' energy: -63.366
flat angles C4'-P-C4' energy: -75.060
flat angles P-C4'-P energy: -48.594
tors. eta vs tors. theta energy: -92.451
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -1015.254054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.254054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.596309 (E_RNA)
where:
Base-Base interactions energy: -700.764
where: short stacking energy: -304.988
Base-Backbone interact. energy: -2.037
local terms energy: -312.795274
where:
bonds (distance) C4'-P energy: -67.971
bonds (distance) P-C4' energy: -58.271
flat angles C4'-P-C4' energy: -64.125
flat angles P-C4'-P energy: -48.385
tors. eta vs tors. theta energy: -74.043
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -1002.217548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.217548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.714976 (E_RNA)
where:
Base-Base interactions energy: -706.253
where: short stacking energy: -282.293
Base-Backbone interact. energy: -0.979
local terms energy: -295.483230
where:
bonds (distance) C4'-P energy: -54.511
bonds (distance) P-C4' energy: -57.682
flat angles C4'-P-C4' energy: -56.238
flat angles P-C4'-P energy: -55.236
tors. eta vs tors. theta energy: -71.817
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -818.388130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.388130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.976999 (E_RNA)
where:
Base-Base interactions energy: -561.470
where: short stacking energy: -252.791
Base-Backbone interact. energy: 0.907
local terms energy: -258.414690
where:
bonds (distance) C4'-P energy: -48.720
bonds (distance) P-C4' energy: -69.722
flat angles C4'-P-C4' energy: -45.804
flat angles P-C4'-P energy: -36.519
tors. eta vs tors. theta energy: -57.650
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -806.769349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.769349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.136309 (E_RNA)
where:
Base-Base interactions energy: -550.692
where: short stacking energy: -231.077
Base-Backbone interact. energy: 3.449
local terms energy: -259.893344
where:
bonds (distance) C4'-P energy: -49.011
bonds (distance) P-C4' energy: -59.742
flat angles C4'-P-C4' energy: -60.335
flat angles P-C4'-P energy: -39.508
tors. eta vs tors. theta energy: -51.298
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: 9, replica: 5
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -798.841840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.841840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.931911 (E_RNA)
where:
Base-Base interactions energy: -526.458
where: short stacking energy: -246.828
Base-Backbone interact. energy: -2.158
local terms energy: -271.315917
where:
bonds (distance) C4'-P energy: -53.337
bonds (distance) P-C4' energy: -59.612
flat angles C4'-P-C4' energy: -64.752
flat angles P-C4'-P energy: -33.371
tors. eta vs tors. theta energy: -60.245
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: 10, replica: 6
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -746.673205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.673205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.790022 (E_RNA)
where:
Base-Base interactions energy: -511.079
where: short stacking energy: -216.109
Base-Backbone interact. energy: -1.196
local terms energy: -235.515505
where:
bonds (distance) C4'-P energy: -57.795
bonds (distance) P-C4' energy: -53.892
flat angles C4'-P-C4' energy: -37.172
flat angles P-C4'-P energy: -36.017
tors. eta vs tors. theta energy: -50.639
Dist. restrs. and SS energy: 1.117 (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: 10
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -1220.898419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.898419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.144090 (E_RNA)
where:
Base-Base interactions energy: -852.049
where: short stacking energy: -342.130
Base-Backbone interact. energy: -0.903
local terms energy: -368.191786
where:
bonds (distance) C4'-P energy: -77.001
bonds (distance) P-C4' energy: -67.114
flat angles C4'-P-C4' energy: -75.382
flat angles P-C4'-P energy: -48.835
tors. eta vs tors. theta energy: -99.859
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: 4
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -1199.778781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.778781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.322213 (E_RNA)
where:
Base-Base interactions energy: -848.568
where: short stacking energy: -363.513
Base-Backbone interact. energy: -0.906
local terms energy: -350.847814
where:
bonds (distance) C4'-P energy: -58.695
bonds (distance) P-C4' energy: -70.139
flat angles C4'-P-C4' energy: -75.888
flat angles P-C4'-P energy: -49.153
tors. eta vs tors. theta energy: -96.972
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: 9
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -1154.601521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.601521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.907537 (E_RNA)
where:
Base-Base interactions energy: -805.435
where: short stacking energy: -317.441
Base-Backbone interact. energy: 5.233
local terms energy: -355.705922
where:
bonds (distance) C4'-P energy: -63.250
bonds (distance) P-C4' energy: -60.742
flat angles C4'-P-C4' energy: -83.896
flat angles P-C4'-P energy: -50.596
tors. eta vs tors. theta energy: -97.221
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: 2
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -1112.624226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.624226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.860941 (E_RNA)
where:
Base-Base interactions energy: -776.446
where: short stacking energy: -330.145
Base-Backbone interact. energy: 0.364
local terms energy: -336.778915
where:
bonds (distance) C4'-P energy: -54.080
bonds (distance) P-C4' energy: -63.994
flat angles C4'-P-C4' energy: -64.447
flat angles P-C4'-P energy: -55.298
tors. eta vs tors. theta energy: -98.960
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -1082.923128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.923128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.343803 (E_RNA)
where:
Base-Base interactions energy: -738.878
where: short stacking energy: -315.617
Base-Backbone interact. energy: -0.032
local terms energy: -344.434378
where:
bonds (distance) C4'-P energy: -68.845
bonds (distance) P-C4' energy: -66.225
flat angles C4'-P-C4' energy: -77.901
flat angles P-C4'-P energy: -40.974
tors. eta vs tors. theta energy: -90.488
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -993.302656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.302656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.612786 (E_RNA)
where:
Base-Base interactions energy: -680.777
where: short stacking energy: -299.219
Base-Backbone interact. energy: -1.304
local terms energy: -311.532407
where:
bonds (distance) C4'-P energy: -53.708
bonds (distance) P-C4' energy: -65.539
flat angles C4'-P-C4' energy: -71.679
flat angles P-C4'-P energy: -44.505
tors. eta vs tors. theta energy: -76.101
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -861.810089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.810089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.307046 (E_RNA)
where:
Base-Base interactions energy: -581.444
where: short stacking energy: -250.329
Base-Backbone interact. energy: -1.992
local terms energy: -278.871085
where:
bonds (distance) C4'-P energy: -60.267
bonds (distance) P-C4' energy: -66.986
flat angles C4'-P-C4' energy: -65.515
flat angles P-C4'-P energy: -39.203
tors. eta vs tors. theta energy: -46.900
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -805.743270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.743270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.592556 (E_RNA)
where:
Base-Base interactions energy: -556.284
where: short stacking energy: -232.772
Base-Backbone interact. energy: 0.696
local terms energy: -251.004575
where:
bonds (distance) C4'-P energy: -48.898
bonds (distance) P-C4' energy: -64.402
flat angles C4'-P-C4' energy: -51.792
flat angles P-C4'-P energy: -41.443
tors. eta vs tors. theta energy: -44.469
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: 9, replica: 5
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -779.265456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.265456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.160870 (E_RNA)
where:
Base-Base interactions energy: -514.172
where: short stacking energy: -214.675
Base-Backbone interact. energy: -2.321
local terms energy: -263.668321
where:
bonds (distance) C4'-P energy: -63.518
bonds (distance) P-C4' energy: -61.941
flat angles C4'-P-C4' energy: -58.183
flat angles P-C4'-P energy: -40.762
tors. eta vs tors. theta energy: -39.265
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: 10, replica: 6
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -764.832505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.832505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.825804 (E_RNA)
where:
Base-Base interactions energy: -542.169
where: short stacking energy: -224.197
Base-Backbone interact. energy: -0.309
local terms energy: -223.348032
where:
bonds (distance) C4'-P energy: -43.613
bonds (distance) P-C4' energy: -53.154
flat angles C4'-P-C4' energy: -55.428
flat angles P-C4'-P energy: -32.128
tors. eta vs tors. theta energy: -39.025
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: 1, replica: 10
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -1232.561467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.561467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.035908 (E_RNA)
where:
Base-Base interactions energy: -857.274
where: short stacking energy: -343.197
Base-Backbone interact. energy: -0.724
local terms energy: -375.038462
where:
bonds (distance) C4'-P energy: -67.891
bonds (distance) P-C4' energy: -74.112
flat angles C4'-P-C4' energy: -82.910
flat angles P-C4'-P energy: -51.597
tors. eta vs tors. theta energy: -98.528
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: 2, replica: 4
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -1205.159926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.159926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.016402 (E_RNA)
where:
Base-Base interactions energy: -838.079
where: short stacking energy: -363.214
Base-Backbone interact. energy: -1.868
local terms energy: -366.069139
where:
bonds (distance) C4'-P energy: -56.854
bonds (distance) P-C4' energy: -73.808
flat angles C4'-P-C4' energy: -78.328
flat angles P-C4'-P energy: -51.618
tors. eta vs tors. theta energy: -105.460
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: 9
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -1159.023840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.023840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.448547 (E_RNA)
where:
Base-Base interactions energy: -815.756
where: short stacking energy: -343.828
Base-Backbone interact. energy: 1.162
local terms energy: -345.854719
where:
bonds (distance) C4'-P energy: -58.592
bonds (distance) P-C4' energy: -56.606
flat angles C4'-P-C4' energy: -74.564
flat angles P-C4'-P energy: -58.593
tors. eta vs tors. theta energy: -97.501
Dist. restrs. and SS energy: 1.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -1123.986081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.986081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.973530 (E_RNA)
where:
Base-Base interactions energy: -774.163
where: short stacking energy: -328.845
Base-Backbone interact. energy: -2.642
local terms energy: -348.169310
where:
bonds (distance) C4'-P energy: -62.829
bonds (distance) P-C4' energy: -64.827
flat angles C4'-P-C4' energy: -79.067
flat angles P-C4'-P energy: -47.683
tors. eta vs tors. theta energy: -93.764
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -1101.370067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.370067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.408280 (E_RNA)
where:
Base-Base interactions energy: -762.797
where: short stacking energy: -340.716
Base-Backbone interact. energy: 0.735
local terms energy: -340.346357
where:
bonds (distance) C4'-P energy: -63.444
bonds (distance) P-C4' energy: -63.429
flat angles C4'-P-C4' energy: -73.101
flat angles P-C4'-P energy: -44.493
tors. eta vs tors. theta energy: -95.879
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: 6, replica: 3
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -1009.883639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.883639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.060171 (E_RNA)
where:
Base-Base interactions energy: -675.736
where: short stacking energy: -296.845
Base-Backbone interact. energy: -1.355
local terms energy: -332.969506
where:
bonds (distance) C4'-P energy: -61.251
bonds (distance) P-C4' energy: -69.006
flat angles C4'-P-C4' energy: -73.922
flat angles P-C4'-P energy: -42.224
tors. eta vs tors. theta energy: -86.566
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -848.944070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.944070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.497729 (E_RNA)
where:
Base-Base interactions energy: -592.885
where: short stacking energy: -239.759
Base-Backbone interact. energy: -1.772
local terms energy: -254.840630
where:
bonds (distance) C4'-P energy: -52.451
bonds (distance) P-C4' energy: -60.955
flat angles C4'-P-C4' energy: -59.981
flat angles P-C4'-P energy: -40.110
tors. eta vs tors. theta energy: -41.344
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -799.375490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.375490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.534565 (E_RNA)
where:
Base-Base interactions energy: -544.082
where: short stacking energy: -229.249
Base-Backbone interact. energy: -1.382
local terms energy: -256.070591
where:
bonds (distance) C4'-P energy: -56.478
bonds (distance) P-C4' energy: -60.268
flat angles C4'-P-C4' energy: -63.299
flat angles P-C4'-P energy: -23.409
tors. eta vs tors. theta energy: -52.617
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: 9, replica: 5
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -739.189344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.189344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.878714 (E_RNA)
where:
Base-Base interactions energy: -495.437
where: short stacking energy: -199.372
Base-Backbone interact. energy: 1.377
local terms energy: -245.818211
where:
bonds (distance) C4'-P energy: -50.575
bonds (distance) P-C4' energy: -58.600
flat angles C4'-P-C4' energy: -61.200
flat angles P-C4'-P energy: -35.967
tors. eta vs tors. theta energy: -39.476
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -748.871755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.871755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.531376 (E_RNA)
where:
Base-Base interactions energy: -495.326
where: short stacking energy: -207.705
Base-Backbone interact. energy: -1.118
local terms energy: -253.087834
where:
bonds (distance) C4'-P energy: -55.196
bonds (distance) P-C4' energy: -56.161
flat angles C4'-P-C4' energy: -55.926
flat angles P-C4'-P energy: -33.872
tors. eta vs tors. theta energy: -51.932
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -1240.320813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.320813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.608843 (E_RNA)
where:
Base-Base interactions energy: -856.104
where: short stacking energy: -343.440
Base-Backbone interact. energy: -3.077
local terms energy: -381.427758
where:
bonds (distance) C4'-P energy: -65.543
bonds (distance) P-C4' energy: -73.858
flat angles C4'-P-C4' energy: -84.543
flat angles P-C4'-P energy: -58.020
tors. eta vs tors. theta energy: -99.463
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: 2, replica: 4
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -1210.929431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.929431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.536772 (E_RNA)
where:
Base-Base interactions energy: -838.695
where: short stacking energy: -364.669
Base-Backbone interact. energy: -2.410
local terms energy: -370.431883
where:
bonds (distance) C4'-P energy: -68.537
bonds (distance) P-C4' energy: -62.654
flat angles C4'-P-C4' energy: -79.571
flat angles P-C4'-P energy: -48.874
tors. eta vs tors. theta energy: -110.795
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: 3, replica: 9
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -1164.446533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.446533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.132441 (E_RNA)
where:
Base-Base interactions energy: -811.285
where: short stacking energy: -353.694
Base-Backbone interact. energy: -0.981
local terms energy: -354.866850
where:
bonds (distance) C4'-P energy: -68.754
bonds (distance) P-C4' energy: -68.617
flat angles C4'-P-C4' energy: -69.356
flat angles P-C4'-P energy: -46.472
tors. eta vs tors. theta energy: -101.668
Dist. restrs. and SS energy: 2.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -1115.382806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.382806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.955577 (E_RNA)
where:
Base-Base interactions energy: -760.055
where: short stacking energy: -326.826
Base-Backbone interact. energy: 0.625
local terms energy: -356.525378
where:
bonds (distance) C4'-P energy: -59.575
bonds (distance) P-C4' energy: -74.935
flat angles C4'-P-C4' energy: -76.974
flat angles P-C4'-P energy: -54.390
tors. eta vs tors. theta energy: -90.651
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -1086.785848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.785848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.075243 (E_RNA)
where:
Base-Base interactions energy: -749.217
where: short stacking energy: -292.042
Base-Backbone interact. energy: -2.453
local terms energy: -335.405167
where:
bonds (distance) C4'-P energy: -65.211
bonds (distance) P-C4' energy: -53.405
flat angles C4'-P-C4' energy: -82.115
flat angles P-C4'-P energy: -44.999
tors. eta vs tors. theta energy: -89.676
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -971.662030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.662030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.168566 (E_RNA)
where:
Base-Base interactions energy: -657.729
where: short stacking energy: -293.640
Base-Backbone interact. energy: -0.262
local terms energy: -314.177689
where:
bonds (distance) C4'-P energy: -68.640
bonds (distance) P-C4' energy: -60.721
flat angles C4'-P-C4' energy: -58.537
flat angles P-C4'-P energy: -48.888
tors. eta vs tors. theta energy: -77.392
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -812.283267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.283267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.687778 (E_RNA)
where:
Base-Base interactions energy: -534.807
where: short stacking energy: -228.421
Base-Backbone interact. energy: 0.120
local terms energy: -279.000386
where:
bonds (distance) C4'-P energy: -58.445
bonds (distance) P-C4' energy: -68.369
flat angles C4'-P-C4' energy: -60.536
flat angles P-C4'-P energy: -44.021
tors. eta vs tors. theta energy: -47.629
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -790.459549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.459549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.981441 (E_RNA)
where:
Base-Base interactions energy: -523.303
where: short stacking energy: -216.909
Base-Backbone interact. energy: -1.854
local terms energy: -265.823917
where:
bonds (distance) C4'-P energy: -56.132
bonds (distance) P-C4' energy: -66.366
flat angles C4'-P-C4' energy: -61.196
flat angles P-C4'-P energy: -32.860
tors. eta vs tors. theta energy: -49.270
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -769.127566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.127566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.075270 (E_RNA)
where:
Base-Base interactions energy: -502.582
where: short stacking energy: -205.193
Base-Backbone interact. energy: -0.158
local terms energy: -267.335289
where:
bonds (distance) C4'-P energy: -47.720
bonds (distance) P-C4' energy: -70.136
flat angles C4'-P-C4' energy: -65.704
flat angles P-C4'-P energy: -39.932
tors. eta vs tors. theta energy: -43.844
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: 10, replica: 6
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -750.517275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.517275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.879945 (E_RNA)
where:
Base-Base interactions energy: -514.673
where: short stacking energy: -222.916
Base-Backbone interact. energy: 2.538
local terms energy: -239.744688
where:
bonds (distance) C4'-P energy: -48.199
bonds (distance) P-C4' energy: -47.884
flat angles C4'-P-C4' energy: -62.410
flat angles P-C4'-P energy: -45.171
tors. eta vs tors. theta energy: -36.080
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: 1, replica: 10
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -1251.459551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.459551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.074630 (E_RNA)
where:
Base-Base interactions energy: -889.628
where: short stacking energy: -383.999
Base-Backbone interact. energy: -1.303
local terms energy: -361.144514
where:
bonds (distance) C4'-P energy: -68.450
bonds (distance) P-C4' energy: -56.772
flat angles C4'-P-C4' energy: -80.855
flat angles P-C4'-P energy: -51.335
tors. eta vs tors. theta energy: -103.733
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: 2, replica: 4
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -1205.479242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.479242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.400735 (E_RNA)
where:
Base-Base interactions energy: -822.646
where: short stacking energy: -373.631
Base-Backbone interact. energy: -2.425
local terms energy: -381.328913
where:
bonds (distance) C4'-P energy: -62.345
bonds (distance) P-C4' energy: -72.717
flat angles C4'-P-C4' energy: -83.276
flat angles P-C4'-P energy: -56.712
tors. eta vs tors. theta energy: -106.278
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: 3, replica: 9
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -1174.329997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.329997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.925821 (E_RNA)
where:
Base-Base interactions energy: -816.379
where: short stacking energy: -330.010
Base-Backbone interact. energy: -1.839
local terms energy: -357.707492
where:
bonds (distance) C4'-P energy: -59.739
bonds (distance) P-C4' energy: -72.910
flat angles C4'-P-C4' energy: -76.238
flat angles P-C4'-P energy: -44.818
tors. eta vs tors. theta energy: -104.002
Dist. restrs. and SS energy: 1.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -1147.153251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.153251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.761293 (E_RNA)
where:
Base-Base interactions energy: -798.303
where: short stacking energy: -344.207
Base-Backbone interact. energy: -0.219
local terms energy: -349.238636
where:
bonds (distance) C4'-P energy: -64.404
bonds (distance) P-C4' energy: -68.863
flat angles C4'-P-C4' energy: -74.860
flat angles P-C4'-P energy: -56.285
tors. eta vs tors. theta energy: -84.827
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -1084.017037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.017037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.484279 (E_RNA)
where:
Base-Base interactions energy: -739.905
where: short stacking energy: -315.112
Base-Backbone interact. energy: -0.091
local terms energy: -344.488743
where:
bonds (distance) C4'-P energy: -61.146
bonds (distance) P-C4' energy: -74.825
flat angles C4'-P-C4' energy: -61.427
flat angles P-C4'-P energy: -52.043
tors. eta vs tors. theta energy: -95.048
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: 6, replica: 3
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -956.222078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.222078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.847471 (E_RNA)
where:
Base-Base interactions energy: -641.594
where: short stacking energy: -276.471
Base-Backbone interact. energy: 1.272
local terms energy: -316.525864
where:
bonds (distance) C4'-P energy: -59.437
bonds (distance) P-C4' energy: -64.098
flat angles C4'-P-C4' energy: -75.411
flat angles P-C4'-P energy: -35.354
tors. eta vs tors. theta energy: -82.225
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: 7, replica: 8
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -822.561724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.561724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.944292 (E_RNA)
where:
Base-Base interactions energy: -532.456
where: short stacking energy: -235.809
Base-Backbone interact. energy: -1.255
local terms energy: -289.232924
where:
bonds (distance) C4'-P energy: -53.581
bonds (distance) P-C4' energy: -61.633
flat angles C4'-P-C4' energy: -69.641
flat angles P-C4'-P energy: -38.168
tors. eta vs tors. theta energy: -66.210
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: 8, replica: 1
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -834.440046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.440046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.460279 (E_RNA)
where:
Base-Base interactions energy: -566.910
where: short stacking energy: -234.718
Base-Backbone interact. energy: -0.663
local terms energy: -267.886973
where:
bonds (distance) C4'-P energy: -57.438
bonds (distance) P-C4' energy: -62.853
flat angles C4'-P-C4' energy: -63.817
flat angles P-C4'-P energy: -29.354
tors. eta vs tors. theta energy: -54.425
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -773.789450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.789450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.443434 (E_RNA)
where:
Base-Base interactions energy: -518.271
where: short stacking energy: -217.681
Base-Backbone interact. energy: -0.375
local terms energy: -255.797096
where:
bonds (distance) C4'-P energy: -51.948
bonds (distance) P-C4' energy: -64.598
flat angles C4'-P-C4' energy: -66.238
flat angles P-C4'-P energy: -31.561
tors. eta vs tors. theta energy: -41.452
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -723.428556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.428556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.638979 (E_RNA)
where:
Base-Base interactions energy: -493.762
where: short stacking energy: -203.451
Base-Backbone interact. energy: -0.846
local terms energy: -229.030605
where:
bonds (distance) C4'-P energy: -47.983
bonds (distance) P-C4' energy: -61.462
flat angles C4'-P-C4' energy: -62.042
flat angles P-C4'-P energy: -20.923
tors. eta vs tors. theta energy: -36.621
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -1247.659201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.659201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.845946 (E_RNA)
where:
Base-Base interactions energy: -866.914
where: short stacking energy: -357.259
Base-Backbone interact. energy: -1.843
local terms energy: -379.088690
where:
bonds (distance) C4'-P energy: -67.837
bonds (distance) P-C4' energy: -73.982
flat angles C4'-P-C4' energy: -79.846
flat angles P-C4'-P energy: -56.660
tors. eta vs tors. theta energy: -100.764
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -1227.019284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.019284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.497825 (E_RNA)
where:
Base-Base interactions energy: -858.689
where: short stacking energy: -353.343
Base-Backbone interact. energy: -0.039
local terms energy: -368.770584
where:
bonds (distance) C4'-P energy: -67.393
bonds (distance) P-C4' energy: -70.500
flat angles C4'-P-C4' energy: -76.899
flat angles P-C4'-P energy: -54.742
tors. eta vs tors. theta energy: -99.237
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: 9
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -1164.250665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.250665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.640347 (E_RNA)
where:
Base-Base interactions energy: -805.075
where: short stacking energy: -326.558
Base-Backbone interact. energy: -1.272
local terms energy: -359.293556
where:
bonds (distance) C4'-P energy: -61.843
bonds (distance) P-C4' energy: -67.849
flat angles C4'-P-C4' energy: -74.730
flat angles P-C4'-P energy: -54.914
tors. eta vs tors. theta energy: -99.959
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: 4, replica: 2
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -1130.185345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.185345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.732887 (E_RNA)
where:
Base-Base interactions energy: -752.884
where: short stacking energy: -334.620
Base-Backbone interact. energy: -2.158
local terms energy: -375.690721
where:
bonds (distance) C4'-P energy: -70.815
bonds (distance) P-C4' energy: -75.720
flat angles C4'-P-C4' energy: -83.001
flat angles P-C4'-P energy: -50.837
tors. eta vs tors. theta energy: -95.317
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: 5, replica: 7
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -1106.520166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.520166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.288783 (E_RNA)
where:
Base-Base interactions energy: -767.580
where: short stacking energy: -322.545
Base-Backbone interact. energy: -2.578
local terms energy: -337.130841
where:
bonds (distance) C4'-P energy: -65.100
bonds (distance) P-C4' energy: -62.040
flat angles C4'-P-C4' energy: -78.315
flat angles P-C4'-P energy: -50.350
tors. eta vs tors. theta energy: -81.326
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -982.730824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.730824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.225117 (E_RNA)
where:
Base-Base interactions energy: -686.010
where: short stacking energy: -294.003
Base-Backbone interact. energy: 1.152
local terms energy: -298.367599
where:
bonds (distance) C4'-P energy: -49.653
bonds (distance) P-C4' energy: -55.714
flat angles C4'-P-C4' energy: -75.077
flat angles P-C4'-P energy: -37.364
tors. eta vs tors. theta energy: -80.561
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -884.231296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.231296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.375432 (E_RNA)
where:
Base-Base interactions energy: -604.001
where: short stacking energy: -283.076
Base-Backbone interact. energy: 0.574
local terms energy: -281.948026
where:
bonds (distance) C4'-P energy: -49.930
bonds (distance) P-C4' energy: -59.356
flat angles C4'-P-C4' energy: -66.624
flat angles P-C4'-P energy: -40.001
tors. eta vs tors. theta energy: -66.038
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: 8, replica: 1
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -847.806762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.806762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.447690 (E_RNA)
where:
Base-Base interactions energy: -549.450
where: short stacking energy: -233.299
Base-Backbone interact. energy: -1.016
local terms energy: -297.981695
where:
bonds (distance) C4'-P energy: -68.089
bonds (distance) P-C4' energy: -56.335
flat angles C4'-P-C4' energy: -61.603
flat angles P-C4'-P energy: -45.018
tors. eta vs tors. theta energy: -66.936
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -767.312629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.312629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.644886 (E_RNA)
where:
Base-Base interactions energy: -507.265
where: short stacking energy: -209.764
Base-Backbone interact. energy: -1.708
local terms energy: -259.671885
where:
bonds (distance) C4'-P energy: -60.116
bonds (distance) P-C4' energy: -61.823
flat angles C4'-P-C4' energy: -59.194
flat angles P-C4'-P energy: -35.711
tors. eta vs tors. theta energy: -42.827
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -722.631033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.631033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.730826 (E_RNA)
where:
Base-Base interactions energy: -494.937
where: short stacking energy: -209.686
Base-Backbone interact. energy: -0.292
local terms energy: -229.501105
where:
bonds (distance) C4'-P energy: -41.598
bonds (distance) P-C4' energy: -58.750
flat angles C4'-P-C4' energy: -57.376
flat angles P-C4'-P energy: -28.566
tors. eta vs tors. theta energy: -43.211
Dist. restrs. and SS energy: 2.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -1241.551994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.551994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.900304 (E_RNA)
where:
Base-Base interactions energy: -866.700
where: short stacking energy: -356.627
Base-Backbone interact. energy: -1.378
local terms energy: -373.822424
where:
bonds (distance) C4'-P energy: -67.133
bonds (distance) P-C4' energy: -78.648
flat angles C4'-P-C4' energy: -76.689
flat angles P-C4'-P energy: -51.906
tors. eta vs tors. theta energy: -99.447
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -1219.638527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.638527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.404359 (E_RNA)
where:
Base-Base interactions energy: -843.797
where: short stacking energy: -353.451
Base-Backbone interact. energy: 1.597
local terms energy: -378.204102
where:
bonds (distance) C4'-P energy: -65.609
bonds (distance) P-C4' energy: -65.308
flat angles C4'-P-C4' energy: -85.392
flat angles P-C4'-P energy: -58.511
tors. eta vs tors. theta energy: -103.384
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: 9
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -1156.850184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.850184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.078547 (E_RNA)
where:
Base-Base interactions energy: -796.495
where: short stacking energy: -315.967
Base-Backbone interact. energy: -1.580
local terms energy: -360.003857
where:
bonds (distance) C4'-P energy: -60.180
bonds (distance) P-C4' energy: -79.281
flat angles C4'-P-C4' energy: -69.569
flat angles P-C4'-P energy: -55.364
tors. eta vs tors. theta energy: -95.609
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: 4, replica: 7
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -1130.606423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.606423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.389194 (E_RNA)
where:
Base-Base interactions energy: -779.402
where: short stacking energy: -345.564
Base-Backbone interact. energy: -1.017
local terms energy: -350.970686
where:
bonds (distance) C4'-P energy: -70.357
bonds (distance) P-C4' energy: -62.422
flat angles C4'-P-C4' energy: -70.182
flat angles P-C4'-P energy: -54.066
tors. eta vs tors. theta energy: -93.945
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: 5, replica: 2
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -1115.560469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.560469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.840504 (E_RNA)
where:
Base-Base interactions energy: -766.719
where: short stacking energy: -334.517
Base-Backbone interact. energy: -0.704
local terms energy: -348.416758
where:
bonds (distance) C4'-P energy: -65.375
bonds (distance) P-C4' energy: -61.524
flat angles C4'-P-C4' energy: -74.287
flat angles P-C4'-P energy: -51.279
tors. eta vs tors. theta energy: -95.952
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -883.451431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.451431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.370483 (E_RNA)
where:
Base-Base interactions energy: -598.826
where: short stacking energy: -271.144
Base-Backbone interact. energy: -0.907
local terms energy: -284.637486
where:
bonds (distance) C4'-P energy: -58.240
bonds (distance) P-C4' energy: -67.785
flat angles C4'-P-C4' energy: -59.323
flat angles P-C4'-P energy: -32.745
tors. eta vs tors. theta energy: -66.544
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: 3
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -918.727242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.727242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.523276 (E_RNA)
where:
Base-Base interactions energy: -622.751
where: short stacking energy: -279.274
Base-Backbone interact. energy: -0.145
local terms energy: -296.627334
where:
bonds (distance) C4'-P energy: -46.808
bonds (distance) P-C4' energy: -60.886
flat angles C4'-P-C4' energy: -66.832
flat angles P-C4'-P energy: -42.328
tors. eta vs tors. theta energy: -79.773
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: 8, replica: 1
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -855.313740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.313740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.361359 (E_RNA)
where:
Base-Base interactions energy: -565.589
where: short stacking energy: -251.717
Base-Backbone interact. energy: 1.787
local terms energy: -292.559218
where:
bonds (distance) C4'-P energy: -56.137
bonds (distance) P-C4' energy: -65.494
flat angles C4'-P-C4' energy: -55.364
flat angles P-C4'-P energy: -37.857
tors. eta vs tors. theta energy: -77.708
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: 9, replica: 5
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -731.828574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.828574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.806021 (E_RNA)
where:
Base-Base interactions energy: -493.022
where: short stacking energy: -212.631
Base-Backbone interact. energy: -1.164
local terms energy: -238.620055
where:
bonds (distance) C4'-P energy: -36.241
bonds (distance) P-C4' energy: -52.451
flat angles C4'-P-C4' energy: -53.681
flat angles P-C4'-P energy: -47.176
tors. eta vs tors. theta energy: -49.070
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: 10, replica: 6
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -705.175722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.175722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.505422 (E_RNA)
where:
Base-Base interactions energy: -477.365
where: short stacking energy: -201.251
Base-Backbone interact. energy: 0.719
local terms energy: -232.859658
where:
bonds (distance) C4'-P energy: -47.725
bonds (distance) P-C4' energy: -62.785
flat angles C4'-P-C4' energy: -49.872
flat angles P-C4'-P energy: -32.726
tors. eta vs tors. theta energy: -39.752
Dist. restrs. and SS energy: 4.330 (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: 10
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -1240.855177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.855177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.222688 (E_RNA)
where:
Base-Base interactions energy: -873.398
where: short stacking energy: -358.168
Base-Backbone interact. energy: -1.074
local terms energy: -366.750472
where:
bonds (distance) C4'-P energy: -74.734
bonds (distance) P-C4' energy: -63.258
flat angles C4'-P-C4' energy: -77.892
flat angles P-C4'-P energy: -50.522
tors. eta vs tors. theta energy: -100.344
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -1199.216865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.216865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.405160 (E_RNA)
where:
Base-Base interactions energy: -827.797
where: short stacking energy: -363.948
Base-Backbone interact. energy: -3.652
local terms energy: -367.955836
where:
bonds (distance) C4'-P energy: -66.059
bonds (distance) P-C4' energy: -71.249
flat angles C4'-P-C4' energy: -77.754
flat angles P-C4'-P energy: -53.867
tors. eta vs tors. theta energy: -99.027
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -1168.155174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.155174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.531477 (E_RNA)
where:
Base-Base interactions energy: -820.358
where: short stacking energy: -358.906
Base-Backbone interact. energy: 0.445
local terms energy: -348.618635
where:
bonds (distance) C4'-P energy: -59.357
bonds (distance) P-C4' energy: -51.209
flat angles C4'-P-C4' energy: -80.599
flat angles P-C4'-P energy: -55.142
tors. eta vs tors. theta energy: -102.312
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -1105.605447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.605447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.454090 (E_RNA)
where:
Base-Base interactions energy: -779.134
where: short stacking energy: -318.828
Base-Backbone interact. energy: -2.185
local terms energy: -325.134235
where:
bonds (distance) C4'-P energy: -59.431
bonds (distance) P-C4' energy: -62.782
flat angles C4'-P-C4' energy: -73.616
flat angles P-C4'-P energy: -43.951
tors. eta vs tors. theta energy: -85.354
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: 2
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -1069.133469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.133469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.934172 (E_RNA)
where:
Base-Base interactions energy: -736.471
where: short stacking energy: -334.528
Base-Backbone interact. energy: -0.136
local terms energy: -333.327565
where:
bonds (distance) C4'-P energy: -59.610
bonds (distance) P-C4' energy: -55.901
flat angles C4'-P-C4' energy: -72.851
flat angles P-C4'-P energy: -53.306
tors. eta vs tors. theta energy: -91.660
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: 8
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -906.199709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.199709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.913300 (E_RNA)
where:
Base-Base interactions energy: -611.919
where: short stacking energy: -264.826
Base-Backbone interact. energy: -1.144
local terms energy: -293.850280
where:
bonds (distance) C4'-P energy: -58.105
bonds (distance) P-C4' energy: -61.859
flat angles C4'-P-C4' energy: -66.151
flat angles P-C4'-P energy: -43.175
tors. eta vs tors. theta energy: -64.561
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: 7, replica: 1
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -885.796376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.796376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.287973 (E_RNA)
where:
Base-Base interactions energy: -594.768
where: short stacking energy: -263.384
Base-Backbone interact. energy: -0.788
local terms energy: -290.732080
where:
bonds (distance) C4'-P energy: -51.565
bonds (distance) P-C4' energy: -67.308
flat angles C4'-P-C4' energy: -69.012
flat angles P-C4'-P energy: -39.872
tors. eta vs tors. theta energy: -62.975
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -868.375583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.375583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.119734 (E_RNA)
where:
Base-Base interactions energy: -591.315
where: short stacking energy: -231.521
Base-Backbone interact. energy: -0.939
local terms energy: -276.865747
where:
bonds (distance) C4'-P energy: -50.290
bonds (distance) P-C4' energy: -64.295
flat angles C4'-P-C4' energy: -64.128
flat angles P-C4'-P energy: -36.848
tors. eta vs tors. theta energy: -61.305
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: 9, replica: 6
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -786.781685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.781685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.224459 (E_RNA)
where:
Base-Base interactions energy: -543.378
where: short stacking energy: -230.413
Base-Backbone interact. energy: -0.331
local terms energy: -244.516293
where:
bonds (distance) C4'-P energy: -50.794
bonds (distance) P-C4' energy: -63.085
flat angles C4'-P-C4' energy: -55.315
flat angles P-C4'-P energy: -28.580
tors. eta vs tors. theta energy: -46.741
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -721.671872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.671872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.187218 (E_RNA)
where:
Base-Base interactions energy: -472.542
where: short stacking energy: -195.229
Base-Backbone interact. energy: -1.620
local terms energy: -248.025613
where:
bonds (distance) C4'-P energy: -60.093
bonds (distance) P-C4' energy: -57.075
flat angles C4'-P-C4' energy: -54.209
flat angles P-C4'-P energy: -34.747
tors. eta vs tors. theta energy: -41.901
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: 1, replica: 10
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -1245.126858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.126858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.662330 (E_RNA)
where:
Base-Base interactions energy: -859.230
where: short stacking energy: -361.589
Base-Backbone interact. energy: -2.801
local terms energy: -383.630619
where:
bonds (distance) C4'-P energy: -73.477
bonds (distance) P-C4' energy: -65.936
flat angles C4'-P-C4' energy: -87.730
flat angles P-C4'-P energy: -55.329
tors. eta vs tors. theta energy: -101.159
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -1190.123013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.123013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.353010 (E_RNA)
where:
Base-Base interactions energy: -827.541
where: short stacking energy: -357.040
Base-Backbone interact. energy: 1.060
local terms energy: -366.871725
where:
bonds (distance) C4'-P energy: -70.744
bonds (distance) P-C4' energy: -62.967
flat angles C4'-P-C4' energy: -81.598
flat angles P-C4'-P energy: -53.921
tors. eta vs tors. theta energy: -97.642
Dist. restrs. and SS energy: 3.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -1150.941721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.941721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.820691 (E_RNA)
where:
Base-Base interactions energy: -798.474
where: short stacking energy: -352.841
Base-Backbone interact. energy: -1.083
local terms energy: -353.264065
where:
bonds (distance) C4'-P energy: -70.431
bonds (distance) P-C4' energy: -67.095
flat angles C4'-P-C4' energy: -70.083
flat angles P-C4'-P energy: -47.161
tors. eta vs tors. theta energy: -98.493
Dist. restrs. and SS energy: 1.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -1135.553393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.553393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.498198 (E_RNA)
where:
Base-Base interactions energy: -797.810
where: short stacking energy: -333.116
Base-Backbone interact. energy: 5.749
local terms energy: -344.436937
where:
bonds (distance) C4'-P energy: -63.193
bonds (distance) P-C4' energy: -66.037
flat angles C4'-P-C4' energy: -72.493
flat angles P-C4'-P energy: -48.038
tors. eta vs tors. theta energy: -94.676
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -1033.660526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.660526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.194925 (E_RNA)
where:
Base-Base interactions energy: -716.597
where: short stacking energy: -287.167
Base-Backbone interact. energy: 0.409
local terms energy: -318.007114
where:
bonds (distance) C4'-P energy: -65.789
bonds (distance) P-C4' energy: -69.058
flat angles C4'-P-C4' energy: -69.572
flat angles P-C4'-P energy: -41.744
tors. eta vs tors. theta energy: -71.846
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -908.799705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.799705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.149198 (E_RNA)
where:
Base-Base interactions energy: -618.172
where: short stacking energy: -265.059
Base-Backbone interact. energy: -1.583
local terms energy: -289.394950
where:
bonds (distance) C4'-P energy: -51.850
bonds (distance) P-C4' energy: -69.215
flat angles C4'-P-C4' energy: -61.934
flat angles P-C4'-P energy: -36.621
tors. eta vs tors. theta energy: -69.774
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -865.706408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.706408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.329791 (E_RNA)
where:
Base-Base interactions energy: -598.605
where: short stacking energy: -252.242
Base-Backbone interact. energy: 0.274
local terms energy: -267.998512
where:
bonds (distance) C4'-P energy: -50.856
bonds (distance) P-C4' energy: -59.967
flat angles C4'-P-C4' energy: -58.375
flat angles P-C4'-P energy: -38.948
tors. eta vs tors. theta energy: -59.851
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -835.709068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.709068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.514181 (E_RNA)
where:
Base-Base interactions energy: -563.383
where: short stacking energy: -249.159
Base-Backbone interact. energy: -0.946
local terms energy: -272.185007
where:
bonds (distance) C4'-P energy: -48.417
bonds (distance) P-C4' energy: -64.899
flat angles C4'-P-C4' energy: -61.942
flat angles P-C4'-P energy: -31.943
tors. eta vs tors. theta energy: -64.983
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -815.982387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.982387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.771509 (E_RNA)
where:
Base-Base interactions energy: -547.593
where: short stacking energy: -232.504
Base-Backbone interact. energy: 1.106
local terms energy: -270.284974
where:
bonds (distance) C4'-P energy: -45.671
bonds (distance) P-C4' energy: -60.559
flat angles C4'-P-C4' energy: -70.250
flat angles P-C4'-P energy: -44.647
tors. eta vs tors. theta energy: -49.157
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: 10, replica: 5
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -718.071489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.071489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.284740 (E_RNA)
where:
Base-Base interactions energy: -451.848
where: short stacking energy: -209.602
Base-Backbone interact. energy: 0.018
local terms energy: -270.454576
where:
bonds (distance) C4'-P energy: -56.332
bonds (distance) P-C4' energy: -65.775
flat angles C4'-P-C4' energy: -58.409
flat angles P-C4'-P energy: -26.422
tors. eta vs tors. theta energy: -63.518
Dist. restrs. and SS energy: 4.213 (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: 10
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -1242.744190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.744190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.424813 (E_RNA)
where:
Base-Base interactions energy: -884.314
where: short stacking energy: -354.469
Base-Backbone interact. energy: -0.021
local terms energy: -359.089948
where:
bonds (distance) C4'-P energy: -59.136
bonds (distance) P-C4' energy: -74.452
flat angles C4'-P-C4' energy: -81.443
flat angles P-C4'-P energy: -47.004
tors. eta vs tors. theta energy: -97.054
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: 2, replica: 4
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -1182.273351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.273351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.530277 (E_RNA)
where:
Base-Base interactions energy: -834.762
where: short stacking energy: -356.058
Base-Backbone interact. energy: -1.109
local terms energy: -347.658917
where:
bonds (distance) C4'-P energy: -67.897
bonds (distance) P-C4' energy: -60.741
flat angles C4'-P-C4' energy: -70.686
flat angles P-C4'-P energy: -51.750
tors. eta vs tors. theta energy: -96.585
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: 3, replica: 7
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -1155.026227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.026227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.946828 (E_RNA)
where:
Base-Base interactions energy: -773.362
where: short stacking energy: -341.592
Base-Backbone interact. energy: -0.607
local terms energy: -381.977732
where:
bonds (distance) C4'-P energy: -69.939
bonds (distance) P-C4' energy: -75.714
flat angles C4'-P-C4' energy: -80.927
flat angles P-C4'-P energy: -52.014
tors. eta vs tors. theta energy: -103.383
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: 4, replica: 9
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -1132.046119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.046119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.282065 (E_RNA)
where:
Base-Base interactions energy: -805.422
where: short stacking energy: -324.409
Base-Backbone interact. energy: -0.775
local terms energy: -326.085187
where:
bonds (distance) C4'-P energy: -56.065
bonds (distance) P-C4' energy: -58.950
flat angles C4'-P-C4' energy: -64.373
flat angles P-C4'-P energy: -51.046
tors. eta vs tors. theta energy: -95.652
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -1054.093555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.093555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.509802 (E_RNA)
where:
Base-Base interactions energy: -736.652
where: short stacking energy: -306.906
Base-Backbone interact. energy: 0.046
local terms energy: -317.903246
where:
bonds (distance) C4'-P energy: -59.948
bonds (distance) P-C4' energy: -69.306
flat angles C4'-P-C4' energy: -60.819
flat angles P-C4'-P energy: -47.424
tors. eta vs tors. theta energy: -80.407
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -934.393667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.393667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.878269 (E_RNA)
where:
Base-Base interactions energy: -638.352
where: short stacking energy: -285.920
Base-Backbone interact. energy: -1.641
local terms energy: -294.884814
where:
bonds (distance) C4'-P energy: -43.501
bonds (distance) P-C4' energy: -59.494
flat angles C4'-P-C4' energy: -66.946
flat angles P-C4'-P energy: -44.329
tors. eta vs tors. theta energy: -80.614
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -884.387088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.387088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.418266 (E_RNA)
where:
Base-Base interactions energy: -575.163
where: short stacking energy: -248.409
Base-Backbone interact. energy: -1.692
local terms energy: -308.563518
where:
bonds (distance) C4'-P energy: -63.476
bonds (distance) P-C4' energy: -58.435
flat angles C4'-P-C4' energy: -64.335
flat angles P-C4'-P energy: -43.887
tors. eta vs tors. theta energy: -78.430
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -896.105824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.105824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.982603 (E_RNA)
where:
Base-Base interactions energy: -597.613
where: short stacking energy: -251.123
Base-Backbone interact. energy: -2.522
local terms energy: -296.847458
where:
bonds (distance) C4'-P energy: -61.086
bonds (distance) P-C4' energy: -55.887
flat angles C4'-P-C4' energy: -72.943
flat angles P-C4'-P energy: -39.197
tors. eta vs tors. theta energy: -67.734
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: 9, replica: 6
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -798.183654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.183654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.701496 (E_RNA)
where:
Base-Base interactions energy: -546.475
where: short stacking energy: -239.686
Base-Backbone interact. energy: 2.336
local terms energy: -254.562011
where:
bonds (distance) C4'-P energy: -51.615
bonds (distance) P-C4' energy: -48.252
flat angles C4'-P-C4' energy: -69.476
flat angles P-C4'-P energy: -28.958
tors. eta vs tors. theta energy: -56.261
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -694.570099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.570099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.313982 (E_RNA)
where:
Base-Base interactions energy: -457.677
where: short stacking energy: -186.765
Base-Backbone interact. energy: -0.247
local terms energy: -240.389303
where:
bonds (distance) C4'-P energy: -54.194
bonds (distance) P-C4' energy: -61.704
flat angles C4'-P-C4' energy: -55.641
flat angles P-C4'-P energy: -39.890
tors. eta vs tors. theta energy: -28.960
Dist. restrs. and SS energy: 3.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -1257.090482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.090482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.672029 (E_RNA)
where:
Base-Base interactions energy: -871.094
where: short stacking energy: -358.753
Base-Backbone interact. energy: 1.927
local terms energy: -388.504864
where:
bonds (distance) C4'-P energy: -71.869
bonds (distance) P-C4' energy: -77.736
flat angles C4'-P-C4' energy: -84.020
flat angles P-C4'-P energy: -56.515
tors. eta vs tors. theta energy: -98.365
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: 2, replica: 4
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -1198.642502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.642502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.540469 (E_RNA)
where:
Base-Base interactions energy: -835.901
where: short stacking energy: -349.952
Base-Backbone interact. energy: -3.005
local terms energy: -360.634402
where:
bonds (distance) C4'-P energy: -69.110
bonds (distance) P-C4' energy: -64.626
flat angles C4'-P-C4' energy: -78.588
flat angles P-C4'-P energy: -47.593
tors. eta vs tors. theta energy: -100.717
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -1147.383783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.383783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.220688 (E_RNA)
where:
Base-Base interactions energy: -795.460
where: short stacking energy: -337.270
Base-Backbone interact. energy: 0.712
local terms energy: -353.472600
where:
bonds (distance) C4'-P energy: -62.048
bonds (distance) P-C4' energy: -64.700
flat angles C4'-P-C4' energy: -74.575
flat angles P-C4'-P energy: -50.605
tors. eta vs tors. theta energy: -101.545
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: 4, replica: 9
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -1144.346686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.346686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.699256 (E_RNA)
where:
Base-Base interactions energy: -813.035
where: short stacking energy: -334.784
Base-Backbone interact. energy: -2.228
local terms energy: -329.435605
where:
bonds (distance) C4'-P energy: -54.401
bonds (distance) P-C4' energy: -65.250
flat angles C4'-P-C4' energy: -73.842
flat angles P-C4'-P energy: -39.760
tors. eta vs tors. theta energy: -96.183
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: 5, replica: 2
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -1057.518240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.518240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.077024 (E_RNA)
where:
Base-Base interactions energy: -722.383
where: short stacking energy: -301.696
Base-Backbone interact. energy: -0.772
local terms energy: -335.921844
where:
bonds (distance) C4'-P energy: -67.605
bonds (distance) P-C4' energy: -55.953
flat angles C4'-P-C4' energy: -77.194
flat angles P-C4'-P energy: -55.344
tors. eta vs tors. theta energy: -79.827
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: 6, replica: 8
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -924.242196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.242196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.683386 (E_RNA)
where:
Base-Base interactions energy: -615.784
where: short stacking energy: -261.744
Base-Backbone interact. energy: -0.796
local terms energy: -308.103440
where:
bonds (distance) C4'-P energy: -63.666
bonds (distance) P-C4' energy: -70.347
flat angles C4'-P-C4' energy: -68.868
flat angles P-C4'-P energy: -38.507
tors. eta vs tors. theta energy: -66.715
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: 7, replica: 1
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -889.444174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.444174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.099297 (E_RNA)
where:
Base-Base interactions energy: -606.959
where: short stacking energy: -261.805
Base-Backbone interact. energy: 0.783
local terms energy: -283.923478
where:
bonds (distance) C4'-P energy: -57.460
bonds (distance) P-C4' energy: -63.597
flat angles C4'-P-C4' energy: -62.213
flat angles P-C4'-P energy: -32.015
tors. eta vs tors. theta energy: -68.638
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -859.298155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.298155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.783756 (E_RNA)
where:
Base-Base interactions energy: -585.742
where: short stacking energy: -251.285
Base-Backbone interact. energy: 0.133
local terms energy: -275.174381
where:
bonds (distance) C4'-P energy: -66.503
bonds (distance) P-C4' energy: -52.189
flat angles C4'-P-C4' energy: -52.273
flat angles P-C4'-P energy: -42.981
tors. eta vs tors. theta energy: -61.229
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -775.499141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.499141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.678068 (E_RNA)
where:
Base-Base interactions energy: -512.430
where: short stacking energy: -229.858
Base-Backbone interact. energy: 0.461
local terms energy: -264.709776
where:
bonds (distance) C4'-P energy: -52.079
bonds (distance) P-C4' energy: -56.525
flat angles C4'-P-C4' energy: -61.373
flat angles P-C4'-P energy: -46.122
tors. eta vs tors. theta energy: -48.611
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: 10, replica: 5
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -728.974867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.974867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.700951 (E_RNA)
where:
Base-Base interactions energy: -513.998
where: short stacking energy: -212.332
Base-Backbone interact. energy: 2.063
local terms energy: -219.766025
where:
bonds (distance) C4'-P energy: -42.281
bonds (distance) P-C4' energy: -65.229
flat angles C4'-P-C4' energy: -42.276
flat angles P-C4'-P energy: -34.221
tors. eta vs tors. theta energy: -35.759
Dist. restrs. and SS energy: 2.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -1223.567889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.567889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.988395 (E_RNA)
where:
Base-Base interactions energy: -865.962
where: short stacking energy: -362.497
Base-Backbone interact. energy: -0.661
local terms energy: -357.365212
where:
bonds (distance) C4'-P energy: -68.980
bonds (distance) P-C4' energy: -60.764
flat angles C4'-P-C4' energy: -75.071
flat angles P-C4'-P energy: -50.109
tors. eta vs tors. theta energy: -102.441
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -1210.115827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.115827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.729851 (E_RNA)
where:
Base-Base interactions energy: -853.837
where: short stacking energy: -347.908
Base-Backbone interact. energy: 1.596
local terms energy: -358.488686
where:
bonds (distance) C4'-P energy: -59.650
bonds (distance) P-C4' energy: -69.973
flat angles C4'-P-C4' energy: -78.318
flat angles P-C4'-P energy: -49.489
tors. eta vs tors. theta energy: -101.059
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: 7
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -1176.315608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.315608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.617259 (E_RNA)
where:
Base-Base interactions energy: -814.738
where: short stacking energy: -350.798
Base-Backbone interact. energy: 0.340
local terms energy: -362.219435
where:
bonds (distance) C4'-P energy: -64.593
bonds (distance) P-C4' energy: -63.485
flat angles C4'-P-C4' energy: -72.349
flat angles P-C4'-P energy: -55.976
tors. eta vs tors. theta energy: -105.817
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -1143.880186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.880186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.082361 (E_RNA)
where:
Base-Base interactions energy: -800.370
where: short stacking energy: -331.362
Base-Backbone interact. energy: -1.446
local terms energy: -343.266990
where:
bonds (distance) C4'-P energy: -47.186
bonds (distance) P-C4' energy: -74.957
flat angles C4'-P-C4' energy: -76.361
flat angles P-C4'-P energy: -51.467
tors. eta vs tors. theta energy: -93.296
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: 5, replica: 2
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -1047.335232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.335232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.807493 (E_RNA)
where:
Base-Base interactions energy: -726.257
where: short stacking energy: -303.716
Base-Backbone interact. energy: -1.143
local terms energy: -320.407622
where:
bonds (distance) C4'-P energy: -65.612
bonds (distance) P-C4' energy: -55.273
flat angles C4'-P-C4' energy: -69.118
flat angles P-C4'-P energy: -56.584
tors. eta vs tors. theta energy: -73.820
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -968.380358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.380358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.142259 (E_RNA)
where:
Base-Base interactions energy: -644.115
where: short stacking energy: -276.394
Base-Backbone interact. energy: -2.002
local terms energy: -323.025132
where:
bonds (distance) C4'-P energy: -53.686
bonds (distance) P-C4' energy: -69.257
flat angles C4'-P-C4' energy: -72.569
flat angles P-C4'-P energy: -46.228
tors. eta vs tors. theta energy: -81.286
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: 1
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -898.060363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.060363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.474054 (E_RNA)
where:
Base-Base interactions energy: -615.046
where: short stacking energy: -258.241
Base-Backbone interact. energy: 1.772
local terms energy: -285.200252
where:
bonds (distance) C4'-P energy: -56.946
bonds (distance) P-C4' energy: -43.627
flat angles C4'-P-C4' energy: -71.078
flat angles P-C4'-P energy: -37.109
tors. eta vs tors. theta energy: -76.439
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: 8, replica: 3
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -824.064853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.064853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.214225 (E_RNA)
where:
Base-Base interactions energy: -539.113
where: short stacking energy: -242.781
Base-Backbone interact. energy: -1.109
local terms energy: -284.992230
where:
bonds (distance) C4'-P energy: -46.199
bonds (distance) P-C4' energy: -66.552
flat angles C4'-P-C4' energy: -64.945
flat angles P-C4'-P energy: -45.153
tors. eta vs tors. theta energy: -62.144
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: 9, replica: 6
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -740.292744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.292744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.465572 (E_RNA)
where:
Base-Base interactions energy: -494.290
where: short stacking energy: -204.653
Base-Backbone interact. energy: -1.513
local terms energy: -245.662814
where:
bonds (distance) C4'-P energy: -53.783
bonds (distance) P-C4' energy: -65.521
flat angles C4'-P-C4' energy: -48.811
flat angles P-C4'-P energy: -32.357
tors. eta vs tors. theta energy: -45.191
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: 10, replica: 5
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -722.361660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.361660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.909877 (E_RNA)
where:
Base-Base interactions energy: -475.316
where: short stacking energy: -185.111
Base-Backbone interact. energy: 6.189
local terms energy: -254.782609
where:
bonds (distance) C4'-P energy: -60.909
bonds (distance) P-C4' energy: -51.958
flat angles C4'-P-C4' energy: -60.044
flat angles P-C4'-P energy: -48.284
tors. eta vs tors. theta energy: -33.587
Dist. restrs. and SS energy: 1.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -1230.824269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.824269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.020378 (E_RNA)
where:
Base-Base interactions energy: -857.106
where: short stacking energy: -355.179
Base-Backbone interact. energy: -1.986
local terms energy: -371.928455
where:
bonds (distance) C4'-P energy: -74.290
bonds (distance) P-C4' energy: -71.113
flat angles C4'-P-C4' energy: -76.288
flat angles P-C4'-P energy: -49.389
tors. eta vs tors. theta energy: -100.849
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -1212.610605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.610605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.582638 (E_RNA)
where:
Base-Base interactions energy: -851.072
where: short stacking energy: -354.022
Base-Backbone interact. energy: -2.053
local terms energy: -360.458612
where:
bonds (distance) C4'-P energy: -70.031
bonds (distance) P-C4' energy: -56.548
flat angles C4'-P-C4' energy: -78.498
flat angles P-C4'-P energy: -53.284
tors. eta vs tors. theta energy: -102.098
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -1170.372435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.372435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.047132 (E_RNA)
where:
Base-Base interactions energy: -809.987
where: short stacking energy: -353.106
Base-Backbone interact. energy: -0.659
local terms energy: -360.400582
where:
bonds (distance) C4'-P energy: -70.758
bonds (distance) P-C4' energy: -68.124
flat angles C4'-P-C4' energy: -80.288
flat angles P-C4'-P energy: -48.425
tors. eta vs tors. theta energy: -92.806
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: 4, replica: 9
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -1132.464559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.464559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.757444 (E_RNA)
where:
Base-Base interactions energy: -809.583
where: short stacking energy: -326.935
Base-Backbone interact. energy: -1.155
local terms energy: -322.020259
where:
bonds (distance) C4'-P energy: -61.393
bonds (distance) P-C4' energy: -54.394
flat angles C4'-P-C4' energy: -66.114
flat angles P-C4'-P energy: -42.862
tors. eta vs tors. theta energy: -97.258
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -1086.180834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.180834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.391323 (E_RNA)
where:
Base-Base interactions energy: -754.615
where: short stacking energy: -313.152
Base-Backbone interact. energy: -1.024
local terms energy: -330.752150
where:
bonds (distance) C4'-P energy: -64.887
bonds (distance) P-C4' energy: -68.881
flat angles C4'-P-C4' energy: -65.921
flat angles P-C4'-P energy: -46.396
tors. eta vs tors. theta energy: -84.667
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -966.636660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.636660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.911424 (E_RNA)
where:
Base-Base interactions energy: -646.946
where: short stacking energy: -263.331
Base-Backbone interact. energy: -1.047
local terms energy: -319.918638
where:
bonds (distance) C4'-P energy: -61.206
bonds (distance) P-C4' energy: -67.103
flat angles C4'-P-C4' energy: -68.343
flat angles P-C4'-P energy: -45.768
tors. eta vs tors. theta energy: -77.499
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -830.623835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.623835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.008680 (E_RNA)
where:
Base-Base interactions energy: -548.955
where: short stacking energy: -236.033
Base-Backbone interact. energy: 0.726
local terms energy: -283.778812
where:
bonds (distance) C4'-P energy: -55.806
bonds (distance) P-C4' energy: -65.566
flat angles C4'-P-C4' energy: -68.761
flat angles P-C4'-P energy: -36.120
tors. eta vs tors. theta energy: -57.527
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -836.089753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.089753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.608428 (E_RNA)
where:
Base-Base interactions energy: -557.609
where: short stacking energy: -217.578
Base-Backbone interact. energy: -1.221
local terms energy: -277.777938
where:
bonds (distance) C4'-P energy: -51.257
bonds (distance) P-C4' energy: -66.026
flat angles C4'-P-C4' energy: -58.041
flat angles P-C4'-P energy: -48.413
tors. eta vs tors. theta energy: -54.042
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: 9, replica: 6
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -782.347227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.347227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.022996 (E_RNA)
where:
Base-Base interactions energy: -521.335
where: short stacking energy: -197.860
Base-Backbone interact. energy: -1.218
local terms energy: -260.470045
where:
bonds (distance) C4'-P energy: -50.177
bonds (distance) P-C4' energy: -62.209
flat angles C4'-P-C4' energy: -67.019
flat angles P-C4'-P energy: -41.081
tors. eta vs tors. theta energy: -39.984
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -703.319006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.319006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.879550 (E_RNA)
where:
Base-Base interactions energy: -476.773
where: short stacking energy: -204.219
Base-Backbone interact. energy: -0.267
local terms energy: -229.839998
where:
bonds (distance) C4'-P energy: -50.167
bonds (distance) P-C4' energy: -52.161
flat angles C4'-P-C4' energy: -55.153
flat angles P-C4'-P energy: -26.389
tors. eta vs tors. theta energy: -45.969
Dist. restrs. and SS energy: 3.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -1238.317128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.317128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.372319 (E_RNA)
where:
Base-Base interactions energy: -865.418
where: short stacking energy: -369.340
Base-Backbone interact. energy: -1.997
local terms energy: -370.956903
where:
bonds (distance) C4'-P energy: -70.050
bonds (distance) P-C4' energy: -64.056
flat angles C4'-P-C4' energy: -78.707
flat angles P-C4'-P energy: -53.920
tors. eta vs tors. theta energy: -104.224
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -1226.901108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.901108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.447326 (E_RNA)
where:
Base-Base interactions energy: -847.419
where: short stacking energy: -356.105
Base-Backbone interact. energy: -0.701
local terms energy: -379.326594
where:
bonds (distance) C4'-P energy: -69.126
bonds (distance) P-C4' energy: -70.510
flat angles C4'-P-C4' energy: -81.396
flat angles P-C4'-P energy: -54.448
tors. eta vs tors. theta energy: -103.847
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: 9
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -1179.583919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.583919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.080024 (E_RNA)
where:
Base-Base interactions energy: -812.406
where: short stacking energy: -337.210
Base-Backbone interact. energy: -2.647
local terms energy: -365.027508
where:
bonds (distance) C4'-P energy: -77.137
bonds (distance) P-C4' energy: -62.998
flat angles C4'-P-C4' energy: -74.084
flat angles P-C4'-P energy: -58.397
tors. eta vs tors. theta energy: -92.411
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -1130.737844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.737844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.216220 (E_RNA)
where:
Base-Base interactions energy: -778.925
where: short stacking energy: -345.508
Base-Backbone interact. energy: -0.659
local terms energy: -351.632228
where:
bonds (distance) C4'-P energy: -57.499
bonds (distance) P-C4' energy: -56.970
flat angles C4'-P-C4' energy: -76.588
flat angles P-C4'-P energy: -61.341
tors. eta vs tors. theta energy: -99.235
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: 5, replica: 2
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -1055.001480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.001480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.202964 (E_RNA)
where:
Base-Base interactions energy: -743.570
where: short stacking energy: -301.852
Base-Backbone interact. energy: -0.726
local terms energy: -310.906760
where:
bonds (distance) C4'-P energy: -58.620
bonds (distance) P-C4' energy: -63.986
flat angles C4'-P-C4' energy: -65.617
flat angles P-C4'-P energy: -34.433
tors. eta vs tors. theta energy: -88.252
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -930.145927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.145927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.843897 (E_RNA)
where:
Base-Base interactions energy: -611.701
where: short stacking energy: -273.205
Base-Backbone interact. energy: -1.684
local terms energy: -317.458937
where:
bonds (distance) C4'-P energy: -62.273
bonds (distance) P-C4' energy: -73.969
flat angles C4'-P-C4' energy: -64.257
flat angles P-C4'-P energy: -42.120
tors. eta vs tors. theta energy: -74.840
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: 7, replica: 1
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -856.579447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.579447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.463738 (E_RNA)
where:
Base-Base interactions energy: -560.899
where: short stacking energy: -238.370
Base-Backbone interact. energy: -0.153
local terms energy: -296.411768
where:
bonds (distance) C4'-P energy: -54.642
bonds (distance) P-C4' energy: -62.597
flat angles C4'-P-C4' energy: -67.119
flat angles P-C4'-P energy: -52.809
tors. eta vs tors. theta energy: -59.244
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: 8, replica: 3
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -795.183929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.183929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.844222 (E_RNA)
where:
Base-Base interactions energy: -540.176
where: short stacking energy: -226.843
Base-Backbone interact. energy: -1.178
local terms energy: -254.490301
where:
bonds (distance) C4'-P energy: -45.726
bonds (distance) P-C4' energy: -61.183
flat angles C4'-P-C4' energy: -61.977
flat angles P-C4'-P energy: -34.650
tors. eta vs tors. theta energy: -50.954
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -761.234799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.234799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.300421 (E_RNA)
where:
Base-Base interactions energy: -496.866
where: short stacking energy: -213.822
Base-Backbone interact. energy: -0.181
local terms energy: -266.253548
where:
bonds (distance) C4'-P energy: -64.272
bonds (distance) P-C4' energy: -65.297
flat angles C4'-P-C4' energy: -60.024
flat angles P-C4'-P energy: -35.876
tors. eta vs tors. theta energy: -40.784
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -748.384392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.384392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.772174 (E_RNA)
where:
Base-Base interactions energy: -502.742
where: short stacking energy: -198.484
Base-Backbone interact. energy: 1.243
local terms energy: -248.273193
where:
bonds (distance) C4'-P energy: -55.864
bonds (distance) P-C4' energy: -54.869
flat angles C4'-P-C4' energy: -70.262
flat angles P-C4'-P energy: -36.874
tors. eta vs tors. theta energy: -30.404
Dist. restrs. and SS energy: 1.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -1243.779500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.779500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.063543 (E_RNA)
where:
Base-Base interactions energy: -868.452
where: short stacking energy: -348.611
Base-Backbone interact. energy: 0.211
local terms energy: -375.822624
where:
bonds (distance) C4'-P energy: -69.391
bonds (distance) P-C4' energy: -73.752
flat angles C4'-P-C4' energy: -80.096
flat angles P-C4'-P energy: -56.874
tors. eta vs tors. theta energy: -95.710
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -1227.878500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.878500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.288257 (E_RNA)
where:
Base-Base interactions energy: -862.421
where: short stacking energy: -359.951
Base-Backbone interact. energy: -2.949
local terms energy: -362.918746
where:
bonds (distance) C4'-P energy: -64.243
bonds (distance) P-C4' energy: -75.475
flat angles C4'-P-C4' energy: -75.407
flat angles P-C4'-P energy: -51.249
tors. eta vs tors. theta energy: -96.546
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -1174.792742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.792742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.027883 (E_RNA)
where:
Base-Base interactions energy: -821.171
where: short stacking energy: -337.465
Base-Backbone interact. energy: -0.887
local terms energy: -352.969368
where:
bonds (distance) C4'-P energy: -57.422
bonds (distance) P-C4' energy: -61.654
flat angles C4'-P-C4' energy: -73.650
flat angles P-C4'-P energy: -51.705
tors. eta vs tors. theta energy: -108.538
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -1105.127792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.127792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.543860 (E_RNA)
where:
Base-Base interactions energy: -765.558
where: short stacking energy: -343.420
Base-Backbone interact. energy: -0.923
local terms energy: -339.063130
where:
bonds (distance) C4'-P energy: -62.455
bonds (distance) P-C4' energy: -58.586
flat angles C4'-P-C4' energy: -73.122
flat angles P-C4'-P energy: -50.137
tors. eta vs tors. theta energy: -94.762
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -1077.776906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.776906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.312969 (E_RNA)
where:
Base-Base interactions energy: -758.060
where: short stacking energy: -312.282
Base-Backbone interact. energy: 1.243
local terms energy: -321.496122
where:
bonds (distance) C4'-P energy: -55.491
bonds (distance) P-C4' energy: -55.092
flat angles C4'-P-C4' energy: -69.291
flat angles P-C4'-P energy: -52.057
tors. eta vs tors. theta energy: -89.565
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: 6, replica: 8
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -977.396432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.396432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.286233 (E_RNA)
where:
Base-Base interactions energy: -655.185
where: short stacking energy: -271.248
Base-Backbone interact. energy: -2.364
local terms energy: -320.736628
where:
bonds (distance) C4'-P energy: -68.591
bonds (distance) P-C4' energy: -64.143
flat angles C4'-P-C4' energy: -70.356
flat angles P-C4'-P energy: -39.624
tors. eta vs tors. theta energy: -78.023
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -896.208083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.208083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.592811 (E_RNA)
where:
Base-Base interactions energy: -616.670
where: short stacking energy: -278.957
Base-Backbone interact. energy: 0.628
local terms energy: -281.550780
where:
bonds (distance) C4'-P energy: -53.003
bonds (distance) P-C4' energy: -62.532
flat angles C4'-P-C4' energy: -54.595
flat angles P-C4'-P energy: -38.298
tors. eta vs tors. theta energy: -73.123
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -779.242663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.242663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.033142 (E_RNA)
where:
Base-Base interactions energy: -502.588
where: short stacking energy: -216.170
Base-Backbone interact. energy: -0.412
local terms energy: -277.032692
where:
bonds (distance) C4'-P energy: -61.838
bonds (distance) P-C4' energy: -71.068
flat angles C4'-P-C4' energy: -62.305
flat angles P-C4'-P energy: -35.022
tors. eta vs tors. theta energy: -46.799
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -744.012181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.012181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.076459 (E_RNA)
where:
Base-Base interactions energy: -502.140
where: short stacking energy: -203.971
Base-Backbone interact. energy: -0.311
local terms energy: -242.625067
where:
bonds (distance) C4'-P energy: -63.571
bonds (distance) P-C4' energy: -46.873
flat angles C4'-P-C4' energy: -50.389
flat angles P-C4'-P energy: -41.999
tors. eta vs tors. theta energy: -39.793
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: 10, replica: 5
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -733.540251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.540251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.490360 (E_RNA)
where:
Base-Base interactions energy: -481.010
where: short stacking energy: -195.859
Base-Backbone interact. energy: 1.649
local terms energy: -255.129796
where:
bonds (distance) C4'-P energy: -55.255
bonds (distance) P-C4' energy: -65.615
flat angles C4'-P-C4' energy: -50.445
flat angles P-C4'-P energy: -36.308
tors. eta vs tors. theta energy: -47.507
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: 1, replica: 10
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -1240.147351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.147351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.538064 (E_RNA)
where:
Base-Base interactions energy: -849.977
where: short stacking energy: -349.941
Base-Backbone interact. energy: -2.234
local terms energy: -388.327646
where:
bonds (distance) C4'-P energy: -72.705
bonds (distance) P-C4' energy: -77.372
flat angles C4'-P-C4' energy: -77.164
flat angles P-C4'-P energy: -59.722
tors. eta vs tors. theta energy: -101.365
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -1226.367958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.367958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.965602 (E_RNA)
where:
Base-Base interactions energy: -857.848
where: short stacking energy: -360.191
Base-Backbone interact. energy: 1.522
local terms energy: -370.639781
where:
bonds (distance) C4'-P energy: -74.025
bonds (distance) P-C4' energy: -65.723
flat angles C4'-P-C4' energy: -71.267
flat angles P-C4'-P energy: -53.956
tors. eta vs tors. theta energy: -105.669
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: 9
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -1160.342145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.342145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.761954 (E_RNA)
where:
Base-Base interactions energy: -806.491
where: short stacking energy: -339.185
Base-Backbone interact. energy: -1.337
local terms energy: -352.933403
where:
bonds (distance) C4'-P energy: -65.916
bonds (distance) P-C4' energy: -67.870
flat angles C4'-P-C4' energy: -73.227
flat angles P-C4'-P energy: -46.228
tors. eta vs tors. theta energy: -99.692
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: 4, replica: 7
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -1074.611115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.611115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.928701 (E_RNA)
where:
Base-Base interactions energy: -745.529
where: short stacking energy: -307.255
Base-Backbone interact. energy: -1.316
local terms energy: -328.083182
where:
bonds (distance) C4'-P energy: -50.947
bonds (distance) P-C4' energy: -70.642
flat angles C4'-P-C4' energy: -73.380
flat angles P-C4'-P energy: -48.910
tors. eta vs tors. theta energy: -84.205
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: 5, replica: 2
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -1061.699761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.699761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.104961 (E_RNA)
where:
Base-Base interactions energy: -742.326
where: short stacking energy: -307.576
Base-Backbone interact. energy: 1.341
local terms energy: -321.120469
where:
bonds (distance) C4'-P energy: -63.090
bonds (distance) P-C4' energy: -61.320
flat angles C4'-P-C4' energy: -74.993
flat angles P-C4'-P energy: -37.729
tors. eta vs tors. theta energy: -83.988
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -931.900388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.900388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.522633 (E_RNA)
where:
Base-Base interactions energy: -636.962
where: short stacking energy: -262.141
Base-Backbone interact. energy: -2.166
local terms energy: -293.394976
where:
bonds (distance) C4'-P energy: -51.874
bonds (distance) P-C4' energy: -58.570
flat angles C4'-P-C4' energy: -67.777
flat angles P-C4'-P energy: -51.149
tors. eta vs tors. theta energy: -64.026
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -859.701536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.701536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.887257 (E_RNA)
where:
Base-Base interactions energy: -599.443
where: short stacking energy: -249.543
Base-Backbone interact. energy: 0.771
local terms energy: -262.214908
where:
bonds (distance) C4'-P energy: -48.474
bonds (distance) P-C4' energy: -59.868
flat angles C4'-P-C4' energy: -55.713
flat angles P-C4'-P energy: -39.991
tors. eta vs tors. theta energy: -58.169
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -822.915900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.915900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.598679 (E_RNA)
where:
Base-Base interactions energy: -549.223
where: short stacking energy: -230.396
Base-Backbone interact. energy: 0.714
local terms energy: -275.089616
where:
bonds (distance) C4'-P energy: -63.505
bonds (distance) P-C4' energy: -57.851
flat angles C4'-P-C4' energy: -68.908
flat angles P-C4'-P energy: -35.658
tors. eta vs tors. theta energy: -49.167
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: 9, replica: 3
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -743.932863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.932863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.828686 (E_RNA)
where:
Base-Base interactions energy: -482.033
where: short stacking energy: -202.909
Base-Backbone interact. energy: 1.042
local terms energy: -263.838118
where:
bonds (distance) C4'-P energy: -50.235
bonds (distance) P-C4' energy: -72.561
flat angles C4'-P-C4' energy: -54.955
flat angles P-C4'-P energy: -38.212
tors. eta vs tors. theta energy: -47.875
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: 10, replica: 5
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -759.238881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.238881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.747581 (E_RNA)
where:
Base-Base interactions energy: -501.803
where: short stacking energy: -209.634
Base-Backbone interact. energy: 1.693
local terms energy: -259.637355
where:
bonds (distance) C4'-P energy: -61.759
bonds (distance) P-C4' energy: -52.467
flat angles C4'-P-C4' energy: -59.840
flat angles P-C4'-P energy: -36.887
tors. eta vs tors. theta energy: -48.685
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -1244.492544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.492544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.640842 (E_RNA)
where:
Base-Base interactions energy: -863.668
where: short stacking energy: -349.565
Base-Backbone interact. energy: -3.326
local terms energy: -377.646655
where:
bonds (distance) C4'-P energy: -73.074
bonds (distance) P-C4' energy: -68.703
flat angles C4'-P-C4' energy: -82.480
flat angles P-C4'-P energy: -56.337
tors. eta vs tors. theta energy: -97.053
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -1204.724452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.724452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.902056 (E_RNA)
where:
Base-Base interactions energy: -847.280
where: short stacking energy: -346.296
Base-Backbone interact. energy: 0.631
local terms energy: -358.252913
where:
bonds (distance) C4'-P energy: -62.382
bonds (distance) P-C4' energy: -68.164
flat angles C4'-P-C4' energy: -79.723
flat angles P-C4'-P energy: -47.499
tors. eta vs tors. theta energy: -100.485
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -1160.580013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.580013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.242476 (E_RNA)
where:
Base-Base interactions energy: -826.564
where: short stacking energy: -346.576
Base-Backbone interact. energy: -3.136
local terms energy: -331.541790
where:
bonds (distance) C4'-P energy: -69.597
bonds (distance) P-C4' energy: -55.786
flat angles C4'-P-C4' energy: -76.964
flat angles P-C4'-P energy: -42.405
tors. eta vs tors. theta energy: -86.789
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: 4, replica: 2
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -1101.566850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.566850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.035407 (E_RNA)
where:
Base-Base interactions energy: -763.793
where: short stacking energy: -322.412
Base-Backbone interact. energy: -1.547
local terms energy: -336.695385
where:
bonds (distance) C4'-P energy: -66.161
bonds (distance) P-C4' energy: -64.334
flat angles C4'-P-C4' energy: -76.101
flat angles P-C4'-P energy: -44.973
tors. eta vs tors. theta energy: -85.126
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: 5, replica: 7
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -1075.816116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.816116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.201854 (E_RNA)
where:
Base-Base interactions energy: -758.299
where: short stacking energy: -331.171
Base-Backbone interact. energy: -1.324
local terms energy: -316.578865
where:
bonds (distance) C4'-P energy: -46.047
bonds (distance) P-C4' energy: -62.199
flat angles C4'-P-C4' energy: -71.178
flat angles P-C4'-P energy: -43.010
tors. eta vs tors. theta energy: -94.144
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -934.579687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.579687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.096593 (E_RNA)
where:
Base-Base interactions energy: -619.612
where: short stacking energy: -273.484
Base-Backbone interact. energy: -1.416
local terms energy: -314.068860
where:
bonds (distance) C4'-P energy: -50.035
bonds (distance) P-C4' energy: -67.478
flat angles C4'-P-C4' energy: -69.394
flat angles P-C4'-P energy: -49.650
tors. eta vs tors. theta energy: -77.513
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -847.511943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.511943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.959348 (E_RNA)
where:
Base-Base interactions energy: -573.912
where: short stacking energy: -239.104
Base-Backbone interact. energy: -0.041
local terms energy: -277.006497
where:
bonds (distance) C4'-P energy: -57.919
bonds (distance) P-C4' energy: -53.317
flat angles C4'-P-C4' energy: -65.976
flat angles P-C4'-P energy: -37.414
tors. eta vs tors. theta energy: -62.380
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: 8, replica: 3
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -859.762131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.762131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.289953 (E_RNA)
where:
Base-Base interactions energy: -583.027
where: short stacking energy: -225.128
Base-Backbone interact. energy: 2.758
local terms energy: -280.021401
where:
bonds (distance) C4'-P energy: -60.741
bonds (distance) P-C4' energy: -60.473
flat angles C4'-P-C4' energy: -61.703
flat angles P-C4'-P energy: -38.994
tors. eta vs tors. theta energy: -58.109
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: 9, replica: 6
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -781.043676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.043676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.544977 (E_RNA)
where:
Base-Base interactions energy: -491.089
where: short stacking energy: -215.373
Base-Backbone interact. energy: 1.699
local terms energy: -294.155220
where:
bonds (distance) C4'-P energy: -59.265
bonds (distance) P-C4' energy: -69.141
flat angles C4'-P-C4' energy: -68.005
flat angles P-C4'-P energy: -50.149
tors. eta vs tors. theta energy: -47.594
Dist. restrs. and SS energy: 2.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -744.574537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.574537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.788823 (E_RNA)
where:
Base-Base interactions energy: -490.237
where: short stacking energy: -195.001
Base-Backbone interact. energy: -2.444
local terms energy: -252.108026
where:
bonds (distance) C4'-P energy: -50.224
bonds (distance) P-C4' energy: -71.162
flat angles C4'-P-C4' energy: -54.385
flat angles P-C4'-P energy: -32.064
tors. eta vs tors. theta energy: -44.274
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -1227.150043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.150043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.219783 (E_RNA)
where:
Base-Base interactions energy: -860.594
where: short stacking energy: -349.555
Base-Backbone interact. energy: -1.772
local terms energy: -365.853868
where:
bonds (distance) C4'-P energy: -60.892
bonds (distance) P-C4' energy: -80.275
flat angles C4'-P-C4' energy: -79.475
flat angles P-C4'-P energy: -42.980
tors. eta vs tors. theta energy: -102.231
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -1210.269113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.269113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.708404 (E_RNA)
where:
Base-Base interactions energy: -845.857
where: short stacking energy: -343.184
Base-Backbone interact. energy: -2.832
local terms energy: -362.019468
where:
bonds (distance) C4'-P energy: -72.640
bonds (distance) P-C4' energy: -68.520
flat angles C4'-P-C4' energy: -78.457
flat angles P-C4'-P energy: -46.322
tors. eta vs tors. theta energy: -96.081
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -1142.915626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.915626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.630688 (E_RNA)
where:
Base-Base interactions energy: -799.788
where: short stacking energy: -309.967
Base-Backbone interact. energy: -0.709
local terms energy: -345.133519
where:
bonds (distance) C4'-P energy: -65.606
bonds (distance) P-C4' energy: -66.627
flat angles C4'-P-C4' energy: -75.484
flat angles P-C4'-P energy: -54.842
tors. eta vs tors. theta energy: -82.574
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: 2
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -1120.720740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.720740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.275958 (E_RNA)
where:
Base-Base interactions energy: -782.838
where: short stacking energy: -332.582
Base-Backbone interact. energy: -0.428
local terms energy: -338.010280
where:
bonds (distance) C4'-P energy: -71.082
bonds (distance) P-C4' energy: -58.608
flat angles C4'-P-C4' energy: -65.955
flat angles P-C4'-P energy: -52.195
tors. eta vs tors. theta energy: -90.170
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -1071.373031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.373031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.252234 (E_RNA)
where:
Base-Base interactions energy: -731.409
where: short stacking energy: -299.516
Base-Backbone interact. energy: -0.803
local terms energy: -340.040374
where:
bonds (distance) C4'-P energy: -67.972
bonds (distance) P-C4' energy: -68.251
flat angles C4'-P-C4' energy: -70.767
flat angles P-C4'-P energy: -38.591
tors. eta vs tors. theta energy: -94.460
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: 6, replica: 8
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -927.497711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.497711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.586027 (E_RNA)
where:
Base-Base interactions energy: -641.746
where: short stacking energy: -255.825
Base-Backbone interact. energy: 1.512
local terms energy: -288.352030
where:
bonds (distance) C4'-P energy: -57.524
bonds (distance) P-C4' energy: -60.057
flat angles C4'-P-C4' energy: -69.209
flat angles P-C4'-P energy: -44.798
tors. eta vs tors. theta energy: -56.764
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: 7, replica: 1
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -856.907245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.907245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.451376 (E_RNA)
where:
Base-Base interactions energy: -580.408
where: short stacking energy: -247.081
Base-Backbone interact. energy: -3.026
local terms energy: -274.017605
where:
bonds (distance) C4'-P energy: -51.620
bonds (distance) P-C4' energy: -59.861
flat angles C4'-P-C4' energy: -59.122
flat angles P-C4'-P energy: -44.159
tors. eta vs tors. theta energy: -59.256
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -787.299586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.299586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.900282 (E_RNA)
where:
Base-Base interactions energy: -538.193
where: short stacking energy: -218.006
Base-Backbone interact. energy: -1.972
local terms energy: -247.735225
where:
bonds (distance) C4'-P energy: -35.443
bonds (distance) P-C4' energy: -64.014
flat angles C4'-P-C4' energy: -66.926
flat angles P-C4'-P energy: -35.927
tors. eta vs tors. theta energy: -45.424
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -783.571349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.571349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.465594 (E_RNA)
where:
Base-Base interactions energy: -500.163
where: short stacking energy: -201.225
Base-Backbone interact. energy: -0.443
local terms energy: -283.859597
where:
bonds (distance) C4'-P energy: -54.251
bonds (distance) P-C4' energy: -67.729
flat angles C4'-P-C4' energy: -64.866
flat angles P-C4'-P energy: -38.539
tors. eta vs tors. theta energy: -58.474
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -731.652785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.652785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.818612 (E_RNA)
where:
Base-Base interactions energy: -483.218
where: short stacking energy: -210.573
Base-Backbone interact. energy: -1.184
local terms energy: -249.417214
where:
bonds (distance) C4'-P energy: -54.646
bonds (distance) P-C4' energy: -55.432
flat angles C4'-P-C4' energy: -58.167
flat angles P-C4'-P energy: -35.503
tors. eta vs tors. theta energy: -45.669
Dist. restrs. and SS energy: 2.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -1223.818211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.818211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.220460 (E_RNA)
where:
Base-Base interactions energy: -865.360
where: short stacking energy: -370.513
Base-Backbone interact. energy: -1.215
local terms energy: -357.644908
where:
bonds (distance) C4'-P energy: -67.569
bonds (distance) P-C4' energy: -69.342
flat angles C4'-P-C4' energy: -77.867
flat angles P-C4'-P energy: -44.786
tors. eta vs tors. theta energy: -98.081
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -1194.013803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.013803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.437285 (E_RNA)
where:
Base-Base interactions energy: -839.596
where: short stacking energy: -341.528
Base-Backbone interact. energy: 0.720
local terms energy: -355.561009
where:
bonds (distance) C4'-P energy: -69.293
bonds (distance) P-C4' energy: -65.597
flat angles C4'-P-C4' energy: -80.887
flat angles P-C4'-P energy: -50.749
tors. eta vs tors. theta energy: -89.034
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -1168.492197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.492197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.331587 (E_RNA)
where:
Base-Base interactions energy: -831.633
where: short stacking energy: -326.829
Base-Backbone interact. energy: -1.930
local terms energy: -335.768760
where:
bonds (distance) C4'-P energy: -61.602
bonds (distance) P-C4' energy: -63.776
flat angles C4'-P-C4' energy: -69.249
flat angles P-C4'-P energy: -49.825
tors. eta vs tors. theta energy: -91.317
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: 4, replica: 7
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -1088.983051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.983051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.235544 (E_RNA)
where:
Base-Base interactions energy: -769.672
where: short stacking energy: -321.654
Base-Backbone interact. energy: -1.494
local terms energy: -319.069032
where:
bonds (distance) C4'-P energy: -56.773
bonds (distance) P-C4' energy: -54.764
flat angles C4'-P-C4' energy: -84.959
flat angles P-C4'-P energy: -40.201
tors. eta vs tors. theta energy: -82.373
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: 5, replica: 2
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -1094.807240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.807240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.247218 (E_RNA)
where:
Base-Base interactions energy: -772.457
where: short stacking energy: -322.567
Base-Backbone interact. energy: 2.050
local terms energy: -324.840258
where:
bonds (distance) C4'-P energy: -59.280
bonds (distance) P-C4' energy: -65.646
flat angles C4'-P-C4' energy: -66.605
flat angles P-C4'-P energy: -49.065
tors. eta vs tors. theta energy: -84.243
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: 6, replica: 8
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -944.286722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.286722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.686752 (E_RNA)
where:
Base-Base interactions energy: -649.519
where: short stacking energy: -274.800
Base-Backbone interact. energy: -0.229
local terms energy: -295.938224
where:
bonds (distance) C4'-P energy: -59.940
bonds (distance) P-C4' energy: -59.239
flat angles C4'-P-C4' energy: -67.588
flat angles P-C4'-P energy: -35.187
tors. eta vs tors. theta energy: -73.984
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: 1
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -869.475502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.475502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.246896 (E_RNA)
where:
Base-Base interactions energy: -598.577
where: short stacking energy: -257.467
Base-Backbone interact. energy: -0.178
local terms energy: -275.491357
where:
bonds (distance) C4'-P energy: -63.041
bonds (distance) P-C4' energy: -59.581
flat angles C4'-P-C4' energy: -64.853
flat angles P-C4'-P energy: -30.674
tors. eta vs tors. theta energy: -57.343
Dist. restrs. and SS energy: 4.771 (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: 3
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -808.527629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.527629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.942672 (E_RNA)
where:
Base-Base interactions energy: -519.428
where: short stacking energy: -230.449
Base-Backbone interact. energy: 1.172
local terms energy: -290.686894
where:
bonds (distance) C4'-P energy: -57.004
bonds (distance) P-C4' energy: -64.065
flat angles C4'-P-C4' energy: -65.510
flat angles P-C4'-P energy: -34.707
tors. eta vs tors. theta energy: -69.400
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -774.199507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.199507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.964926 (E_RNA)
where:
Base-Base interactions energy: -518.481
where: short stacking energy: -227.130
Base-Backbone interact. energy: 2.945
local terms energy: -260.429020
where:
bonds (distance) C4'-P energy: -42.141
bonds (distance) P-C4' energy: -62.044
flat angles C4'-P-C4' energy: -60.394
flat angles P-C4'-P energy: -42.825
tors. eta vs tors. theta energy: -53.025
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -771.690606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.690606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.904943 (E_RNA)
where:
Base-Base interactions energy: -502.381
where: short stacking energy: -211.862
Base-Backbone interact. energy: -0.293
local terms energy: -270.230728
where:
bonds (distance) C4'-P energy: -62.580
bonds (distance) P-C4' energy: -49.151
flat angles C4'-P-C4' energy: -70.214
flat angles P-C4'-P energy: -34.518
tors. eta vs tors. theta energy: -53.768
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: 1, replica: 9
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -1231.542062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.542062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.978901 (E_RNA)
where:
Base-Base interactions energy: -872.292
where: short stacking energy: -364.544
Base-Backbone interact. energy: -4.361
local terms energy: -356.324997
where:
bonds (distance) C4'-P energy: -61.440
bonds (distance) P-C4' energy: -69.501
flat angles C4'-P-C4' energy: -72.694
flat angles P-C4'-P energy: -53.997
tors. eta vs tors. theta energy: -98.693
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -1192.773509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.773509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.128735 (E_RNA)
where:
Base-Base interactions energy: -839.469
where: short stacking energy: -355.300
Base-Backbone interact. energy: -1.640
local terms energy: -352.020360
where:
bonds (distance) C4'-P energy: -64.895
bonds (distance) P-C4' energy: -62.185
flat angles C4'-P-C4' energy: -74.278
flat angles P-C4'-P energy: -57.512
tors. eta vs tors. theta energy: -93.151
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -1176.177314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.177314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.105842 (E_RNA)
where:
Base-Base interactions energy: -823.437
where: short stacking energy: -336.085
Base-Backbone interact. energy: -2.254
local terms energy: -351.414463
where:
bonds (distance) C4'-P energy: -59.829
bonds (distance) P-C4' energy: -70.503
flat angles C4'-P-C4' energy: -71.129
flat angles P-C4'-P energy: -50.065
tors. eta vs tors. theta energy: -99.888
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: 4, replica: 7
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -1136.791463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.791463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.395806 (E_RNA)
where:
Base-Base interactions energy: -800.049
where: short stacking energy: -346.340
Base-Backbone interact. energy: 1.632
local terms energy: -338.979149
where:
bonds (distance) C4'-P energy: -63.031
bonds (distance) P-C4' energy: -54.946
flat angles C4'-P-C4' energy: -78.026
flat angles P-C4'-P energy: -48.514
tors. eta vs tors. theta energy: -94.463
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: 5, replica: 2
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -1093.295327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.295327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.998684 (E_RNA)
where:
Base-Base interactions energy: -757.968
where: short stacking energy: -332.987
Base-Backbone interact. energy: 2.978
local terms energy: -339.008362
where:
bonds (distance) C4'-P energy: -70.669
bonds (distance) P-C4' energy: -51.612
flat angles C4'-P-C4' energy: -68.793
flat angles P-C4'-P energy: -48.359
tors. eta vs tors. theta energy: -99.575
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -940.571642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.571642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.170585 (E_RNA)
where:
Base-Base interactions energy: -637.000
where: short stacking energy: -273.054
Base-Backbone interact. energy: -0.678
local terms energy: -303.492625
where:
bonds (distance) C4'-P energy: -55.334
bonds (distance) P-C4' energy: -62.429
flat angles C4'-P-C4' energy: -68.442
flat angles P-C4'-P energy: -40.350
tors. eta vs tors. theta energy: -76.938
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: 7, replica: 1
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -880.126579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.126579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.464031 (E_RNA)
where:
Base-Base interactions energy: -615.713
where: short stacking energy: -269.063
Base-Backbone interact. energy: -2.291
local terms energy: -262.459970
where:
bonds (distance) C4'-P energy: -48.462
bonds (distance) P-C4' energy: -53.993
flat angles C4'-P-C4' energy: -59.504
flat angles P-C4'-P energy: -38.585
tors. eta vs tors. theta energy: -61.916
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -809.140910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.140910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.715026 (E_RNA)
where:
Base-Base interactions energy: -538.538
where: short stacking energy: -225.914
Base-Backbone interact. energy: -1.057
local terms energy: -270.120720
where:
bonds (distance) C4'-P energy: -54.429
bonds (distance) P-C4' energy: -59.081
flat angles C4'-P-C4' energy: -65.257
flat angles P-C4'-P energy: -39.203
tors. eta vs tors. theta energy: -52.151
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -756.451085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.451085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.690468 (E_RNA)
where:
Base-Base interactions energy: -507.479
where: short stacking energy: -210.587
Base-Backbone interact. energy: 0.291
local terms energy: -250.502538
where:
bonds (distance) C4'-P energy: -51.475
bonds (distance) P-C4' energy: -47.523
flat angles C4'-P-C4' energy: -64.077
flat angles P-C4'-P energy: -40.026
tors. eta vs tors. theta energy: -47.401
Dist. restrs. and SS energy: 1.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -728.534193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.534193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.247488 (E_RNA)
where:
Base-Base interactions energy: -492.385
where: short stacking energy: -200.763
Base-Backbone interact. energy: -0.390
local terms energy: -236.472702
where:
bonds (distance) C4'-P energy: -54.278
bonds (distance) P-C4' energy: -56.406
flat angles C4'-P-C4' energy: -58.388
flat angles P-C4'-P energy: -20.345
tors. eta vs tors. theta energy: -47.055
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: 1, replica: 9
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -1230.172701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.172701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.330522 (E_RNA)
where:
Base-Base interactions energy: -859.767
where: short stacking energy: -354.954
Base-Backbone interact. energy: -2.510
local terms energy: -368.053155
where:
bonds (distance) C4'-P energy: -67.070
bonds (distance) P-C4' energy: -65.924
flat angles C4'-P-C4' energy: -78.248
flat angles P-C4'-P energy: -56.555
tors. eta vs tors. theta energy: -100.257
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -1211.594487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.594487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.739596 (E_RNA)
where:
Base-Base interactions energy: -851.466
where: short stacking energy: -351.681
Base-Backbone interact. energy: -2.099
local terms energy: -358.175302
where:
bonds (distance) C4'-P energy: -66.783
bonds (distance) P-C4' energy: -59.155
flat angles C4'-P-C4' energy: -79.018
flat angles P-C4'-P energy: -51.006
tors. eta vs tors. theta energy: -102.213
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -1166.299980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.299980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.690152 (E_RNA)
where:
Base-Base interactions energy: -828.535
where: short stacking energy: -330.657
Base-Backbone interact. energy: -0.573
local terms energy: -337.582990
where:
bonds (distance) C4'-P energy: -59.781
bonds (distance) P-C4' energy: -61.015
flat angles C4'-P-C4' energy: -68.764
flat angles P-C4'-P energy: -52.002
tors. eta vs tors. theta energy: -96.022
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: 4, replica: 7
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -1140.711165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.711165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.426500 (E_RNA)
where:
Base-Base interactions energy: -786.107
where: short stacking energy: -332.408
Base-Backbone interact. energy: -1.693
local terms energy: -353.626603
where:
bonds (distance) C4'-P energy: -58.246
bonds (distance) P-C4' energy: -71.066
flat angles C4'-P-C4' energy: -74.862
flat angles P-C4'-P energy: -56.181
tors. eta vs tors. theta energy: -93.272
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: 2
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -1101.995876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.995876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.693986 (E_RNA)
where:
Base-Base interactions energy: -748.154
where: short stacking energy: -314.201
Base-Backbone interact. energy: 0.044
local terms energy: -354.583934
where:
bonds (distance) C4'-P energy: -65.338
bonds (distance) P-C4' energy: -69.559
flat angles C4'-P-C4' energy: -80.052
flat angles P-C4'-P energy: -40.890
tors. eta vs tors. theta energy: -98.746
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: 6, replica: 1
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -919.779292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.779292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.122749 (E_RNA)
where:
Base-Base interactions energy: -619.290
where: short stacking energy: -263.662
Base-Backbone interact. energy: 1.333
local terms energy: -302.165655
where:
bonds (distance) C4'-P energy: -57.626
bonds (distance) P-C4' energy: -68.382
flat angles C4'-P-C4' energy: -71.990
flat angles P-C4'-P energy: -43.595
tors. eta vs tors. theta energy: -60.574
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -915.572672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.572672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.630532 (E_RNA)
where:
Base-Base interactions energy: -623.627
where: short stacking energy: -265.612
Base-Backbone interact. energy: -0.999
local terms energy: -292.004382
where:
bonds (distance) C4'-P energy: -45.154
bonds (distance) P-C4' energy: -63.555
flat angles C4'-P-C4' energy: -75.779
flat angles P-C4'-P energy: -41.840
tors. eta vs tors. theta energy: -65.676
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -810.668476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.668476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.901519 (E_RNA)
where:
Base-Base interactions energy: -544.908
where: short stacking energy: -216.251
Base-Backbone interact. energy: -1.827
local terms energy: -264.166833
where:
bonds (distance) C4'-P energy: -59.026
bonds (distance) P-C4' energy: -51.945
flat angles C4'-P-C4' energy: -60.164
flat angles P-C4'-P energy: -42.674
tors. eta vs tors. theta energy: -50.358
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: 9, replica: 6
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -757.779338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.779338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.466503 (E_RNA)
where:
Base-Base interactions energy: -489.363
where: short stacking energy: -214.285
Base-Backbone interact. energy: 0.694
local terms energy: -270.797597
where:
bonds (distance) C4'-P energy: -53.617
bonds (distance) P-C4' energy: -64.446
flat angles C4'-P-C4' energy: -53.046
flat angles P-C4'-P energy: -45.768
tors. eta vs tors. theta energy: -53.921
Dist. restrs. and SS energy: 1.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -737.574674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.574674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.260531 (E_RNA)
where:
Base-Base interactions energy: -494.074
where: short stacking energy: -206.760
Base-Backbone interact. energy: -0.711
local terms energy: -243.475206
where:
bonds (distance) C4'-P energy: -55.793
bonds (distance) P-C4' energy: -53.093
flat angles C4'-P-C4' energy: -62.613
flat angles P-C4'-P energy: -30.585
tors. eta vs tors. theta energy: -41.390
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: 1, replica: 10
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -1234.261913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.261913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.979099 (E_RNA)
where:
Base-Base interactions energy: -872.651
where: short stacking energy: -369.954
Base-Backbone interact. energy: -2.712
local terms energy: -359.616388
where:
bonds (distance) C4'-P energy: -69.493
bonds (distance) P-C4' energy: -67.687
flat angles C4'-P-C4' energy: -74.650
flat angles P-C4'-P energy: -50.475
tors. eta vs tors. theta energy: -97.311
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: 2, replica: 9
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -1200.116824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.116824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.732722 (E_RNA)
where:
Base-Base interactions energy: -849.705
where: short stacking energy: -348.787
Base-Backbone interact. energy: 0.234
local terms energy: -351.262396
where:
bonds (distance) C4'-P energy: -59.750
bonds (distance) P-C4' energy: -64.518
flat angles C4'-P-C4' energy: -75.995
flat angles P-C4'-P energy: -47.832
tors. eta vs tors. theta energy: -103.168
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: 4
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -1190.462734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.462734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.920451 (E_RNA)
where:
Base-Base interactions energy: -833.582
where: short stacking energy: -355.429
Base-Backbone interact. energy: -0.505
local terms energy: -356.833126
where:
bonds (distance) C4'-P energy: -68.053
bonds (distance) P-C4' energy: -64.174
flat angles C4'-P-C4' energy: -73.150
flat angles P-C4'-P energy: -54.935
tors. eta vs tors. theta energy: -96.521
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -1123.418865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.418865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.781157 (E_RNA)
where:
Base-Base interactions energy: -769.259
where: short stacking energy: -345.851
Base-Backbone interact. energy: -1.452
local terms energy: -353.070416
where:
bonds (distance) C4'-P energy: -71.104
bonds (distance) P-C4' energy: -67.653
flat angles C4'-P-C4' energy: -70.509
flat angles P-C4'-P energy: -45.530
tors. eta vs tors. theta energy: -98.274
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: 5, replica: 2
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -1109.290629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.290629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.146897 (E_RNA)
where:
Base-Base interactions energy: -763.709
where: short stacking energy: -321.355
Base-Backbone interact. energy: -1.031
local terms energy: -345.406682
where:
bonds (distance) C4'-P energy: -62.550
bonds (distance) P-C4' energy: -65.776
flat angles C4'-P-C4' energy: -76.665
flat angles P-C4'-P energy: -46.817
tors. eta vs tors. theta energy: -93.599
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: 6, replica: 1
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -917.658979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.658979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.206349 (E_RNA)
where:
Base-Base interactions energy: -621.038
where: short stacking energy: -250.420
Base-Backbone interact. energy: -0.826
local terms energy: -296.342902
where:
bonds (distance) C4'-P energy: -53.614
bonds (distance) P-C4' energy: -70.167
flat angles C4'-P-C4' energy: -67.266
flat angles P-C4'-P energy: -43.584
tors. eta vs tors. theta energy: -61.712
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: 7, replica: 8
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -934.728444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.728444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.947568 (E_RNA)
where:
Base-Base interactions energy: -635.987
where: short stacking energy: -279.217
Base-Backbone interact. energy: -0.132
local terms energy: -298.828162
where:
bonds (distance) C4'-P energy: -62.284
bonds (distance) P-C4' energy: -46.755
flat angles C4'-P-C4' energy: -63.603
flat angles P-C4'-P energy: -51.696
tors. eta vs tors. theta energy: -74.489
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -841.681256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.681256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.284813 (E_RNA)
where:
Base-Base interactions energy: -581.480
where: short stacking energy: -235.847
Base-Backbone interact. energy: -0.869
local terms energy: -259.935462
where:
bonds (distance) C4'-P energy: -46.423
bonds (distance) P-C4' energy: -53.449
flat angles C4'-P-C4' energy: -66.738
flat angles P-C4'-P energy: -36.333
tors. eta vs tors. theta energy: -56.991
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: 9, replica: 6
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -769.545108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.545108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.802039 (E_RNA)
where:
Base-Base interactions energy: -522.166
where: short stacking energy: -216.664
Base-Backbone interact. energy: -1.353
local terms energy: -246.283229
where:
bonds (distance) C4'-P energy: -52.606
bonds (distance) P-C4' energy: -61.211
flat angles C4'-P-C4' energy: -54.190
flat angles P-C4'-P energy: -36.367
tors. eta vs tors. theta energy: -41.909
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -789.779386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.779386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.514701 (E_RNA)
where:
Base-Base interactions energy: -529.334
where: short stacking energy: -237.405
Base-Backbone interact. energy: 0.240
local terms energy: -261.420391
where:
bonds (distance) C4'-P energy: -47.328
bonds (distance) P-C4' energy: -50.747
flat angles C4'-P-C4' energy: -66.076
flat angles P-C4'-P energy: -37.455
tors. eta vs tors. theta energy: -59.814
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: 1, replica: 10
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -1231.768841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.768841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.828149 (E_RNA)
where:
Base-Base interactions energy: -869.172
where: short stacking energy: -370.284
Base-Backbone interact. energy: 2.459
local terms energy: -365.115232
where:
bonds (distance) C4'-P energy: -58.161
bonds (distance) P-C4' energy: -72.707
flat angles C4'-P-C4' energy: -78.490
flat angles P-C4'-P energy: -50.487
tors. eta vs tors. theta energy: -105.270
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -1197.500615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.500615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.688314 (E_RNA)
where:
Base-Base interactions energy: -836.659
where: short stacking energy: -343.279
Base-Backbone interact. energy: -2.851
local terms energy: -358.178125
where:
bonds (distance) C4'-P energy: -59.697
bonds (distance) P-C4' energy: -74.000
flat angles C4'-P-C4' energy: -84.521
flat angles P-C4'-P energy: -43.085
tors. eta vs tors. theta energy: -96.875
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -1173.563153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.563153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.239813 (E_RNA)
where:
Base-Base interactions energy: -817.946
where: short stacking energy: -339.698
Base-Backbone interact. energy: -2.274
local terms energy: -354.019856
where:
bonds (distance) C4'-P energy: -57.149
bonds (distance) P-C4' energy: -67.211
flat angles C4'-P-C4' energy: -76.688
flat angles P-C4'-P energy: -54.219
tors. eta vs tors. theta energy: -98.753
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -1144.112036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.112036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.460846 (E_RNA)
where:
Base-Base interactions energy: -784.673
where: short stacking energy: -334.638
Base-Backbone interact. energy: -0.533
local terms energy: -359.254788
where:
bonds (distance) C4'-P energy: -65.643
bonds (distance) P-C4' energy: -74.948
flat angles C4'-P-C4' energy: -67.546
flat angles P-C4'-P energy: -52.821
tors. eta vs tors. theta energy: -98.297
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -1115.733977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.733977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.234327 (E_RNA)
where:
Base-Base interactions energy: -791.608
where: short stacking energy: -342.937
Base-Backbone interact. energy: 0.320
local terms energy: -324.946316
where:
bonds (distance) C4'-P energy: -58.168
bonds (distance) P-C4' energy: -59.378
flat angles C4'-P-C4' energy: -77.045
flat angles P-C4'-P energy: -28.793
tors. eta vs tors. theta energy: -101.563
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: 6, replica: 1
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -942.127637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.127637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.418709 (E_RNA)
where:
Base-Base interactions energy: -618.866
where: short stacking energy: -259.912
Base-Backbone interact. energy: -1.651
local terms energy: -321.901377
where:
bonds (distance) C4'-P energy: -65.830
bonds (distance) P-C4' energy: -74.118
flat angles C4'-P-C4' energy: -77.717
flat angles P-C4'-P energy: -33.707
tors. eta vs tors. theta energy: -70.530
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -872.641461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.641461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.397969 (E_RNA)
where:
Base-Base interactions energy: -598.620
where: short stacking energy: -250.035
Base-Backbone interact. energy: -0.709
local terms energy: -274.069169
where:
bonds (distance) C4'-P energy: -58.718
bonds (distance) P-C4' energy: -54.744
flat angles C4'-P-C4' energy: -62.113
flat angles P-C4'-P energy: -34.939
tors. eta vs tors. theta energy: -63.554
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: 8, replica: 3
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -806.811601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.811601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.974335 (E_RNA)
where:
Base-Base interactions energy: -546.408
where: short stacking energy: -240.497
Base-Backbone interact. energy: -1.302
local terms energy: -260.263856
where:
bonds (distance) C4'-P energy: -51.140
bonds (distance) P-C4' energy: -54.134
flat angles C4'-P-C4' energy: -66.270
flat angles P-C4'-P energy: -38.081
tors. eta vs tors. theta energy: -50.638
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: 9, replica: 6
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -777.629251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.629251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.661241 (E_RNA)
where:
Base-Base interactions energy: -535.188
where: short stacking energy: -231.894
Base-Backbone interact. energy: 1.165
local terms energy: -244.637829
where:
bonds (distance) C4'-P energy: -48.240
bonds (distance) P-C4' energy: -63.453
flat angles C4'-P-C4' energy: -51.904
flat angles P-C4'-P energy: -33.314
tors. eta vs tors. theta energy: -47.727
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: 10, replica: 5
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -766.623138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.623138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.440615 (E_RNA)
where:
Base-Base interactions energy: -512.424
where: short stacking energy: -208.872
Base-Backbone interact. energy: -1.960
local terms energy: -253.056186
where:
bonds (distance) C4'-P energy: -57.821
bonds (distance) P-C4' energy: -50.980
flat angles C4'-P-C4' energy: -68.509
flat angles P-C4'-P energy: -34.866
tors. eta vs tors. theta energy: -40.879
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -1249.762966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.762966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.025423 (E_RNA)
where:
Base-Base interactions energy: -878.521
where: short stacking energy: -375.085
Base-Backbone interact. energy: 1.168
local terms energy: -372.672302
where:
bonds (distance) C4'-P energy: -62.500
bonds (distance) P-C4' energy: -69.007
flat angles C4'-P-C4' energy: -83.729
flat angles P-C4'-P energy: -52.094
tors. eta vs tors. theta energy: -105.342
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -1200.862418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.862418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.523146 (E_RNA)
where:
Base-Base interactions energy: -824.965
where: short stacking energy: -340.497
Base-Backbone interact. energy: -4.399
local terms energy: -372.160103
where:
bonds (distance) C4'-P energy: -65.513
bonds (distance) P-C4' energy: -76.344
flat angles C4'-P-C4' energy: -80.575
flat angles P-C4'-P energy: -53.514
tors. eta vs tors. theta energy: -96.213
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: 3, replica: 4
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -1176.895430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.895430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.147992 (E_RNA)
where:
Base-Base interactions energy: -817.520
where: short stacking energy: -341.653
Base-Backbone interact. energy: 0.510
local terms energy: -360.138226
where:
bonds (distance) C4'-P energy: -56.937
bonds (distance) P-C4' energy: -62.960
flat angles C4'-P-C4' energy: -78.032
flat angles P-C4'-P energy: -61.081
tors. eta vs tors. theta energy: -101.129
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -1130.663352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.663352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.022012 (E_RNA)
where:
Base-Base interactions energy: -771.815
where: short stacking energy: -335.323
Base-Backbone interact. energy: -0.972
local terms energy: -358.234826
where:
bonds (distance) C4'-P energy: -67.459
bonds (distance) P-C4' energy: -61.836
flat angles C4'-P-C4' energy: -75.255
flat angles P-C4'-P energy: -51.820
tors. eta vs tors. theta energy: -101.864
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: 5, replica: 7
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -1102.783045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.783045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.381914 (E_RNA)
where:
Base-Base interactions energy: -756.647
where: short stacking energy: -335.784
Base-Backbone interact. energy: -1.566
local terms energy: -345.169482
where:
bonds (distance) C4'-P energy: -66.282
bonds (distance) P-C4' energy: -62.816
flat angles C4'-P-C4' energy: -69.076
flat angles P-C4'-P energy: -50.867
tors. eta vs tors. theta energy: -96.129
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: 1
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -955.795947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.795947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.119277 (E_RNA)
where:
Base-Base interactions energy: -652.869
where: short stacking energy: -283.243
Base-Backbone interact. energy: -2.175
local terms energy: -301.075831
where:
bonds (distance) C4'-P energy: -46.752
bonds (distance) P-C4' energy: -70.809
flat angles C4'-P-C4' energy: -75.236
flat angles P-C4'-P energy: -35.650
tors. eta vs tors. theta energy: -72.629
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -895.579871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.579871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.825483 (E_RNA)
where:
Base-Base interactions energy: -605.123
where: short stacking energy: -262.134
Base-Backbone interact. energy: -1.691
local terms energy: -289.011344
where:
bonds (distance) C4'-P energy: -56.385
bonds (distance) P-C4' energy: -59.407
flat angles C4'-P-C4' energy: -57.292
flat angles P-C4'-P energy: -37.446
tors. eta vs tors. theta energy: -78.482
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -809.050372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.050372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.501402 (E_RNA)
where:
Base-Base interactions energy: -527.500
where: short stacking energy: -227.328
Base-Backbone interact. energy: 1.716
local terms energy: -283.717236
where:
bonds (distance) C4'-P energy: -65.589
bonds (distance) P-C4' energy: -54.552
flat angles C4'-P-C4' energy: -71.321
flat angles P-C4'-P energy: -38.967
tors. eta vs tors. theta energy: -53.289
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -785.755303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.755303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.765915 (E_RNA)
where:
Base-Base interactions energy: -525.490
where: short stacking energy: -233.712
Base-Backbone interact. energy: -1.528
local terms energy: -259.748694
where:
bonds (distance) C4'-P energy: -56.613
bonds (distance) P-C4' energy: -57.922
flat angles C4'-P-C4' energy: -61.114
flat angles P-C4'-P energy: -28.120
tors. eta vs tors. theta energy: -55.979
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: 10, replica: 5
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -753.835085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.835085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.442802 (E_RNA)
where:
Base-Base interactions energy: -478.842
where: short stacking energy: -195.707
Base-Backbone interact. energy: 0.693
local terms energy: -276.293078
where:
bonds (distance) C4'-P energy: -67.907
bonds (distance) P-C4' energy: -59.358
flat angles C4'-P-C4' energy: -65.911
flat angles P-C4'-P energy: -30.325
tors. eta vs tors. theta energy: -52.792
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: 1, replica: 10
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -1240.084288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.084288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.727521 (E_RNA)
where:
Base-Base interactions energy: -861.801
where: short stacking energy: -350.974
Base-Backbone interact. energy: 1.388
local terms energy: -380.314297
where:
bonds (distance) C4'-P energy: -71.645
bonds (distance) P-C4' energy: -69.956
flat angles C4'-P-C4' energy: -86.432
flat angles P-C4'-P energy: -50.061
tors. eta vs tors. theta energy: -102.221
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: 4
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -1197.960250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.960250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.251263 (E_RNA)
where:
Base-Base interactions energy: -828.711
where: short stacking energy: -355.019
Base-Backbone interact. energy: -1.511
local terms energy: -368.028785
where:
bonds (distance) C4'-P energy: -69.402
bonds (distance) P-C4' energy: -64.002
flat angles C4'-P-C4' energy: -85.071
flat angles P-C4'-P energy: -46.447
tors. eta vs tors. theta energy: -103.108
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -1188.733441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.733441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.069003 (E_RNA)
where:
Base-Base interactions energy: -830.180
where: short stacking energy: -328.217
Base-Backbone interact. energy: 1.102
local terms energy: -359.991526
where:
bonds (distance) C4'-P energy: -62.047
bonds (distance) P-C4' energy: -72.733
flat angles C4'-P-C4' energy: -71.340
flat angles P-C4'-P energy: -61.186
tors. eta vs tors. theta energy: -92.686
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -1122.680762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.680762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.186493 (E_RNA)
where:
Base-Base interactions energy: -794.560
where: short stacking energy: -349.482
Base-Backbone interact. energy: -2.276
local terms energy: -326.349975
where:
bonds (distance) C4'-P energy: -49.748
bonds (distance) P-C4' energy: -56.785
flat angles C4'-P-C4' energy: -70.939
flat angles P-C4'-P energy: -57.164
tors. eta vs tors. theta energy: -91.714
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -1064.538073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.538073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.126460 (E_RNA)
where:
Base-Base interactions energy: -746.866
where: short stacking energy: -319.078
Base-Backbone interact. energy: 5.386
local terms energy: -323.646431
where:
bonds (distance) C4'-P energy: -65.797
bonds (distance) P-C4' energy: -50.074
flat angles C4'-P-C4' energy: -70.977
flat angles P-C4'-P energy: -41.823
tors. eta vs tors. theta energy: -94.976
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -1002.669677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.669677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.590942 (E_RNA)
where:
Base-Base interactions energy: -678.991
where: short stacking energy: -315.095
Base-Backbone interact. energy: -0.672
local terms energy: -323.928586
where:
bonds (distance) C4'-P energy: -56.239
bonds (distance) P-C4' energy: -68.783
flat angles C4'-P-C4' energy: -71.081
flat angles P-C4'-P energy: -31.939
tors. eta vs tors. theta energy: -95.887
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: 1
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -919.084861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.084861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.363017 (E_RNA)
where:
Base-Base interactions energy: -629.127
where: short stacking energy: -244.248
Base-Backbone interact. energy: -0.918
local terms energy: -290.317849
where:
bonds (distance) C4'-P energy: -71.043
bonds (distance) P-C4' energy: -54.931
flat angles C4'-P-C4' energy: -63.056
flat angles P-C4'-P energy: -44.332
tors. eta vs tors. theta energy: -56.956
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -804.847237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.847237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.409148 (E_RNA)
where:
Base-Base interactions energy: -546.062
where: short stacking energy: -230.377
Base-Backbone interact. energy: 0.925
local terms energy: -260.272838
where:
bonds (distance) C4'-P energy: -43.136
bonds (distance) P-C4' energy: -57.852
flat angles C4'-P-C4' energy: -59.384
flat angles P-C4'-P energy: -42.880
tors. eta vs tors. theta energy: -57.021
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -770.853627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.853627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.402055 (E_RNA)
where:
Base-Base interactions energy: -523.999
where: short stacking energy: -221.605
Base-Backbone interact. energy: -1.003
local terms energy: -247.399908
where:
bonds (distance) C4'-P energy: -59.070
bonds (distance) P-C4' energy: -41.806
flat angles C4'-P-C4' energy: -58.435
flat angles P-C4'-P energy: -34.427
tors. eta vs tors. theta energy: -53.661
Dist. restrs. and SS energy: 1.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -736.911765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.911765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.109923 (E_RNA)
where:
Base-Base interactions energy: -494.189
where: short stacking energy: -213.757
Base-Backbone interact. energy: -0.693
local terms energy: -246.227211
where:
bonds (distance) C4'-P energy: -45.256
bonds (distance) P-C4' energy: -66.355
flat angles C4'-P-C4' energy: -63.134
flat angles P-C4'-P energy: -31.798
tors. eta vs tors. theta energy: -39.684
Dist. restrs. and SS energy: 4.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -1237.448852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.448852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.701155 (E_RNA)
where:
Base-Base interactions energy: -869.756
where: short stacking energy: -355.470
Base-Backbone interact. energy: -0.391
local terms energy: -367.553916
where:
bonds (distance) C4'-P energy: -67.639
bonds (distance) P-C4' energy: -72.967
flat angles C4'-P-C4' energy: -76.145
flat angles P-C4'-P energy: -53.264
tors. eta vs tors. theta energy: -97.538
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -1211.895035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.895035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.245313 (E_RNA)
where:
Base-Base interactions energy: -841.567
where: short stacking energy: -335.704
Base-Backbone interact. energy: 2.691
local terms energy: -374.369029
where:
bonds (distance) C4'-P energy: -67.611
bonds (distance) P-C4' energy: -80.067
flat angles C4'-P-C4' energy: -73.210
flat angles P-C4'-P energy: -54.379
tors. eta vs tors. theta energy: -99.102
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -1154.452508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.452508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.815161 (E_RNA)
where:
Base-Base interactions energy: -790.638
where: short stacking energy: -333.003
Base-Backbone interact. energy: -1.708
local terms energy: -362.469777
where:
bonds (distance) C4'-P energy: -67.202
bonds (distance) P-C4' energy: -67.811
flat angles C4'-P-C4' energy: -70.572
flat angles P-C4'-P energy: -61.073
tors. eta vs tors. theta energy: -95.811
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -1129.067074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.067074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.566365 (E_RNA)
where:
Base-Base interactions energy: -769.819
where: short stacking energy: -336.305
Base-Backbone interact. energy: 0.677
local terms energy: -360.424951
where:
bonds (distance) C4'-P energy: -69.058
bonds (distance) P-C4' energy: -57.150
flat angles C4'-P-C4' energy: -78.603
flat angles P-C4'-P energy: -61.530
tors. eta vs tors. theta energy: -94.085
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: 7
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -1095.557176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.557176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.896982 (E_RNA)
where:
Base-Base interactions energy: -735.221
where: short stacking energy: -319.924
Base-Backbone interact. energy: -1.222
local terms energy: -360.453607
where:
bonds (distance) C4'-P energy: -74.238
bonds (distance) P-C4' energy: -70.123
flat angles C4'-P-C4' energy: -78.486
flat angles P-C4'-P energy: -41.809
tors. eta vs tors. theta energy: -95.797
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: 6, replica: 8
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -936.282171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.282171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.548240 (E_RNA)
where:
Base-Base interactions energy: -641.005
where: short stacking energy: -287.612
Base-Backbone interact. energy: -1.288
local terms energy: -294.255373
where:
bonds (distance) C4'-P energy: -51.514
bonds (distance) P-C4' energy: -61.760
flat angles C4'-P-C4' energy: -62.838
flat angles P-C4'-P energy: -39.849
tors. eta vs tors. theta energy: -78.294
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -934.084506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.084506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.562834 (E_RNA)
where:
Base-Base interactions energy: -640.295
where: short stacking energy: -277.598
Base-Backbone interact. energy: 0.497
local terms energy: -294.764824
where:
bonds (distance) C4'-P energy: -71.035
bonds (distance) P-C4' energy: -46.779
flat angles C4'-P-C4' energy: -71.893
flat angles P-C4'-P energy: -43.897
tors. eta vs tors. theta energy: -61.161
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -819.653921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.653921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.116032 (E_RNA)
where:
Base-Base interactions energy: -562.686
where: short stacking energy: -240.316
Base-Backbone interact. energy: -0.622
local terms energy: -256.808052
where:
bonds (distance) C4'-P energy: -60.874
bonds (distance) P-C4' energy: -53.221
flat angles C4'-P-C4' energy: -51.892
flat angles P-C4'-P energy: -38.880
tors. eta vs tors. theta energy: -51.942
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: 9, replica: 5
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -782.590760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.590760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.354950 (E_RNA)
where:
Base-Base interactions energy: -498.312
where: short stacking energy: -227.212
Base-Backbone interact. energy: -0.406
local terms energy: -285.636186
where:
bonds (distance) C4'-P energy: -57.219
bonds (distance) P-C4' energy: -57.842
flat angles C4'-P-C4' energy: -68.876
flat angles P-C4'-P energy: -51.187
tors. eta vs tors. theta energy: -50.512
Dist. restrs. and SS energy: 1.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -760.033920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.033920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.431504 (E_RNA)
where:
Base-Base interactions energy: -513.459
where: short stacking energy: -209.445
Base-Backbone interact. energy: -2.110
local terms energy: -245.862217
where:
bonds (distance) C4'-P energy: -54.078
bonds (distance) P-C4' energy: -50.708
flat angles C4'-P-C4' energy: -56.079
flat angles P-C4'-P energy: -41.809
tors. eta vs tors. theta energy: -43.188
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: 1, replica: 4
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -1249.181178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.181178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.759469 (E_RNA)
where:
Base-Base interactions energy: -863.784
where: short stacking energy: -376.229
Base-Backbone interact. energy: -1.585
local terms energy: -384.390637
where:
bonds (distance) C4'-P energy: -66.465
bonds (distance) P-C4' energy: -75.324
flat angles C4'-P-C4' energy: -84.388
flat angles P-C4'-P energy: -52.642
tors. eta vs tors. theta energy: -105.572
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: 10
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -1228.533693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.533693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.065320 (E_RNA)
where:
Base-Base interactions energy: -855.754
where: short stacking energy: -344.444
Base-Backbone interact. energy: -0.903
local terms energy: -372.408165
where:
bonds (distance) C4'-P energy: -71.116
bonds (distance) P-C4' energy: -67.379
flat angles C4'-P-C4' energy: -77.912
flat angles P-C4'-P energy: -52.648
tors. eta vs tors. theta energy: -103.354
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -1181.563192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.563192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.149336 (E_RNA)
where:
Base-Base interactions energy: -818.747
where: short stacking energy: -349.895
Base-Backbone interact. energy: -2.190
local terms energy: -361.212790
where:
bonds (distance) C4'-P energy: -65.198
bonds (distance) P-C4' energy: -61.249
flat angles C4'-P-C4' energy: -75.603
flat angles P-C4'-P energy: -54.718
tors. eta vs tors. theta energy: -104.446
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: 2
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -1112.346628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.346628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.821504 (E_RNA)
where:
Base-Base interactions energy: -769.792
where: short stacking energy: -335.042
Base-Backbone interact. energy: -0.163
local terms energy: -342.866305
where:
bonds (distance) C4'-P energy: -60.027
bonds (distance) P-C4' energy: -56.352
flat angles C4'-P-C4' energy: -84.058
flat angles P-C4'-P energy: -44.803
tors. eta vs tors. theta energy: -97.625
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: 5, replica: 7
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -1112.169635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.169635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.521773 (E_RNA)
where:
Base-Base interactions energy: -777.864
where: short stacking energy: -336.643
Base-Backbone interact. energy: -1.938
local terms energy: -332.719407
where:
bonds (distance) C4'-P energy: -56.512
bonds (distance) P-C4' energy: -60.944
flat angles C4'-P-C4' energy: -74.973
flat angles P-C4'-P energy: -44.815
tors. eta vs tors. theta energy: -95.475
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -993.199292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.199292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.549259 (E_RNA)
where:
Base-Base interactions energy: -665.595
where: short stacking energy: -298.424
Base-Backbone interact. energy: -0.327
local terms energy: -327.628056
where:
bonds (distance) C4'-P energy: -65.534
bonds (distance) P-C4' energy: -65.226
flat angles C4'-P-C4' energy: -73.087
flat angles P-C4'-P energy: -40.471
tors. eta vs tors. theta energy: -83.311
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -950.973417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.973417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.475970 (E_RNA)
where:
Base-Base interactions energy: -646.015
where: short stacking energy: -288.025
Base-Backbone interact. energy: 0.844
local terms energy: -306.305313
where:
bonds (distance) C4'-P energy: -52.251
bonds (distance) P-C4' energy: -67.321
flat angles C4'-P-C4' energy: -70.384
flat angles P-C4'-P energy: -42.895
tors. eta vs tors. theta energy: -73.454
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: 8, replica: 5
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -839.340012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.340012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.909561 (E_RNA)
where:
Base-Base interactions energy: -574.898
where: short stacking energy: -229.753
Base-Backbone interact. energy: 0.817
local terms energy: -265.828729
where:
bonds (distance) C4'-P energy: -49.207
bonds (distance) P-C4' energy: -55.288
flat angles C4'-P-C4' energy: -62.472
flat angles P-C4'-P energy: -42.617
tors. eta vs tors. theta energy: -56.244
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -826.364855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.364855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.959306 (E_RNA)
where:
Base-Base interactions energy: -547.881
where: short stacking energy: -221.244
Base-Backbone interact. energy: -0.725
local terms energy: -278.353785
where:
bonds (distance) C4'-P energy: -57.250
bonds (distance) P-C4' energy: -56.524
flat angles C4'-P-C4' energy: -67.464
flat angles P-C4'-P energy: -44.031
tors. eta vs tors. theta energy: -53.085
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: 10, replica: 3
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -766.703860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.703860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.056041 (E_RNA)
where:
Base-Base interactions energy: -522.971
where: short stacking energy: -205.451
Base-Backbone interact. energy: -1.827
local terms energy: -242.257339
where:
bonds (distance) C4'-P energy: -52.086
bonds (distance) P-C4' energy: -54.416
flat angles C4'-P-C4' energy: -69.284
flat angles P-C4'-P energy: -29.537
tors. eta vs tors. theta energy: -36.934
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: 1, replica: 4
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -1223.444782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.444782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.770349 (E_RNA)
where:
Base-Base interactions energy: -855.629
where: short stacking energy: -364.136
Base-Backbone interact. energy: -1.357
local terms energy: -366.783951
where:
bonds (distance) C4'-P energy: -74.153
bonds (distance) P-C4' energy: -65.942
flat angles C4'-P-C4' energy: -70.593
flat angles P-C4'-P energy: -53.844
tors. eta vs tors. theta energy: -102.253
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: 10
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -1241.836238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.836238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.017657 (E_RNA)
where:
Base-Base interactions energy: -853.119
where: short stacking energy: -374.227
Base-Backbone interact. energy: -2.536
local terms energy: -386.363006
where:
bonds (distance) C4'-P energy: -73.321
bonds (distance) P-C4' energy: -68.046
flat angles C4'-P-C4' energy: -82.726
flat angles P-C4'-P energy: -54.893
tors. eta vs tors. theta energy: -107.378
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -1212.882347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.882347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.205467 (E_RNA)
where:
Base-Base interactions energy: -844.646
where: short stacking energy: -349.893
Base-Backbone interact. energy: -2.251
local terms energy: -366.308134
where:
bonds (distance) C4'-P energy: -68.530
bonds (distance) P-C4' energy: -67.007
flat angles C4'-P-C4' energy: -77.960
flat angles P-C4'-P energy: -50.986
tors. eta vs tors. theta energy: -101.824
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -1134.700814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.700814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.082546 (E_RNA)
where:
Base-Base interactions energy: -774.272
where: short stacking energy: -327.000
Base-Backbone interact. energy: -1.193
local terms energy: -359.617669
where:
bonds (distance) C4'-P energy: -65.631
bonds (distance) P-C4' energy: -67.205
flat angles C4'-P-C4' energy: -76.466
flat angles P-C4'-P energy: -55.818
tors. eta vs tors. theta energy: -94.498
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -1115.977129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.977129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.515900 (E_RNA)
where:
Base-Base interactions energy: -773.027
where: short stacking energy: -345.130
Base-Backbone interact. energy: -0.066
local terms energy: -343.422795
where:
bonds (distance) C4'-P energy: -58.293
bonds (distance) P-C4' energy: -75.522
flat angles C4'-P-C4' energy: -63.961
flat angles P-C4'-P energy: -50.898
tors. eta vs tors. theta energy: -94.749
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -1009.397345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.397345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.542043 (E_RNA)
where:
Base-Base interactions energy: -672.581
where: short stacking energy: -293.646
Base-Backbone interact. energy: -2.041
local terms energy: -335.920601
where:
bonds (distance) C4'-P energy: -64.325
bonds (distance) P-C4' energy: -74.646
flat angles C4'-P-C4' energy: -69.857
flat angles P-C4'-P energy: -47.741
tors. eta vs tors. theta energy: -79.351
Dist. restrs. and SS energy: 1.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -955.022488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.022488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.662389 (E_RNA)
where:
Base-Base interactions energy: -635.462
where: short stacking energy: -271.633
Base-Backbone interact. energy: -2.584
local terms energy: -318.615952
where:
bonds (distance) C4'-P energy: -58.413
bonds (distance) P-C4' energy: -61.195
flat angles C4'-P-C4' energy: -76.629
flat angles P-C4'-P energy: -42.259
tors. eta vs tors. theta energy: -80.120
Dist. restrs. and SS energy: 1.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -826.238314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.238314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.340975 (E_RNA)
where:
Base-Base interactions energy: -578.486
where: short stacking energy: -239.900
Base-Backbone interact. energy: 0.664
local terms energy: -249.519237
where:
bonds (distance) C4'-P energy: -42.872
bonds (distance) P-C4' energy: -62.006
flat angles C4'-P-C4' energy: -55.110
flat angles P-C4'-P energy: -36.456
tors. eta vs tors. theta energy: -53.076
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: 9, replica: 6
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -774.229115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.229115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.524474 (E_RNA)
where:
Base-Base interactions energy: -529.567
where: short stacking energy: -221.504
Base-Backbone interact. energy: -0.590
local terms energy: -245.367304
where:
bonds (distance) C4'-P energy: -48.588
bonds (distance) P-C4' energy: -61.468
flat angles C4'-P-C4' energy: -52.024
flat angles P-C4'-P energy: -30.345
tors. eta vs tors. theta energy: -52.942
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: 10, replica: 3
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -789.875373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.875373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.484230 (E_RNA)
where:
Base-Base interactions energy: -553.012
where: short stacking energy: -240.624
Base-Backbone interact. energy: -2.032
local terms energy: -236.439732
where:
bonds (distance) C4'-P energy: -49.163
bonds (distance) P-C4' energy: -43.697
flat angles C4'-P-C4' energy: -67.811
flat angles P-C4'-P energy: -20.802
tors. eta vs tors. theta energy: -54.967
Dist. restrs. and SS energy: 1.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -1223.668540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.668540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.237818 (E_RNA)
where:
Base-Base interactions energy: -863.468
where: short stacking energy: -362.832
Base-Backbone interact. energy: -2.272
local terms energy: -358.497447
where:
bonds (distance) C4'-P energy: -68.984
bonds (distance) P-C4' energy: -59.614
flat angles C4'-P-C4' energy: -81.057
flat angles P-C4'-P energy: -49.046
tors. eta vs tors. theta energy: -99.797
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: 2, replica: 10
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -1218.888093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.888093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.128328 (E_RNA)
where:
Base-Base interactions energy: -850.075
where: short stacking energy: -357.716
Base-Backbone interact. energy: -0.016
local terms energy: -369.036918
where:
bonds (distance) C4'-P energy: -65.340
bonds (distance) P-C4' energy: -70.709
flat angles C4'-P-C4' energy: -81.540
flat angles P-C4'-P energy: -47.155
tors. eta vs tors. theta energy: -104.293
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -1196.602787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.602787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.930357 (E_RNA)
where:
Base-Base interactions energy: -821.824
where: short stacking energy: -360.099
Base-Backbone interact. energy: -1.653
local terms energy: -373.453027
where:
bonds (distance) C4'-P energy: -62.329
bonds (distance) P-C4' energy: -72.769
flat angles C4'-P-C4' energy: -78.590
flat angles P-C4'-P energy: -55.939
tors. eta vs tors. theta energy: -103.827
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: 4, replica: 2
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -1124.646717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.646717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.876657 (E_RNA)
where:
Base-Base interactions energy: -777.997
where: short stacking energy: -339.400
Base-Backbone interact. energy: 0.304
local terms energy: -348.183689
where:
bonds (distance) C4'-P energy: -58.435
bonds (distance) P-C4' energy: -73.801
flat angles C4'-P-C4' energy: -77.214
flat angles P-C4'-P energy: -44.877
tors. eta vs tors. theta energy: -93.856
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -1052.236575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.236575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.748675 (E_RNA)
where:
Base-Base interactions energy: -728.737
where: short stacking energy: -311.173
Base-Backbone interact. energy: -2.147
local terms energy: -321.864837
where:
bonds (distance) C4'-P energy: -56.743
bonds (distance) P-C4' energy: -58.662
flat angles C4'-P-C4' energy: -64.696
flat angles P-C4'-P energy: -48.126
tors. eta vs tors. theta energy: -93.638
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: 8
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -997.842886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.842886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.396762 (E_RNA)
where:
Base-Base interactions energy: -679.391
where: short stacking energy: -296.982
Base-Backbone interact. energy: -1.538
local terms energy: -318.468120
where:
bonds (distance) C4'-P energy: -69.874
bonds (distance) P-C4' energy: -66.522
flat angles C4'-P-C4' energy: -54.784
flat angles P-C4'-P energy: -46.325
tors. eta vs tors. theta energy: -80.962
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: 1
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -977.406274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.406274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.223390 (E_RNA)
where:
Base-Base interactions energy: -675.186
where: short stacking energy: -280.253
Base-Backbone interact. energy: -1.063
local terms energy: -301.974358
where:
bonds (distance) C4'-P energy: -62.348
bonds (distance) P-C4' energy: -57.132
flat angles C4'-P-C4' energy: -62.616
flat angles P-C4'-P energy: -36.034
tors. eta vs tors. theta energy: -83.844
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: 8, replica: 6
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -782.853739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.853739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.178818 (E_RNA)
where:
Base-Base interactions energy: -517.838
where: short stacking energy: -226.587
Base-Backbone interact. energy: 0.188
local terms energy: -266.528628
where:
bonds (distance) C4'-P energy: -57.893
bonds (distance) P-C4' energy: -49.857
flat angles C4'-P-C4' energy: -68.288
flat angles P-C4'-P energy: -42.381
tors. eta vs tors. theta energy: -48.109
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: 9, replica: 5
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -778.002817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.002817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.602882 (E_RNA)
where:
Base-Base interactions energy: -515.101
where: short stacking energy: -232.835
Base-Backbone interact. energy: -1.010
local terms energy: -262.491934
where:
bonds (distance) C4'-P energy: -57.338
bonds (distance) P-C4' energy: -57.183
flat angles C4'-P-C4' energy: -60.446
flat angles P-C4'-P energy: -36.319
tors. eta vs tors. theta energy: -51.206
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -766.617894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.617894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.671620 (E_RNA)
where:
Base-Base interactions energy: -516.539
where: short stacking energy: -212.841
Base-Backbone interact. energy: -0.071
local terms energy: -251.061634
where:
bonds (distance) C4'-P energy: -56.605
bonds (distance) P-C4' energy: -50.097
flat angles C4'-P-C4' energy: -56.298
flat angles P-C4'-P energy: -35.952
tors. eta vs tors. theta energy: -52.109
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: 1, replica: 10
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -1229.430128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.430128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.993271 (E_RNA)
where:
Base-Base interactions energy: -852.402
where: short stacking energy: -370.833
Base-Backbone interact. energy: -0.651
local terms energy: -376.940868
where:
bonds (distance) C4'-P energy: -73.966
bonds (distance) P-C4' energy: -65.665
flat angles C4'-P-C4' energy: -83.636
flat angles P-C4'-P energy: -48.038
tors. eta vs tors. theta energy: -105.636
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -1214.627512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.627512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.062821 (E_RNA)
where:
Base-Base interactions energy: -845.199
where: short stacking energy: -354.993
Base-Backbone interact. energy: -2.352
local terms energy: -367.511573
where:
bonds (distance) C4'-P energy: -62.470
bonds (distance) P-C4' energy: -78.979
flat angles C4'-P-C4' energy: -76.261
flat angles P-C4'-P energy: -53.562
tors. eta vs tors. theta energy: -96.240
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -1168.292488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.292488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.431913 (E_RNA)
where:
Base-Base interactions energy: -808.742
where: short stacking energy: -361.228
Base-Backbone interact. energy: 1.259
local terms energy: -360.949157
where:
bonds (distance) C4'-P energy: -68.301
bonds (distance) P-C4' energy: -65.287
flat angles C4'-P-C4' energy: -83.409
flat angles P-C4'-P energy: -40.686
tors. eta vs tors. theta energy: -103.265
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -1156.516057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.516057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.021695 (E_RNA)
where:
Base-Base interactions energy: -810.675
where: short stacking energy: -340.174
Base-Backbone interact. energy: -2.034
local terms energy: -344.312579
where:
bonds (distance) C4'-P energy: -66.019
bonds (distance) P-C4' energy: -67.581
flat angles C4'-P-C4' energy: -73.422
flat angles P-C4'-P energy: -45.739
tors. eta vs tors. theta energy: -91.551
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -1057.636242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.636242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.441897 (E_RNA)
where:
Base-Base interactions energy: -728.516
where: short stacking energy: -300.956
Base-Backbone interact. energy: -1.553
local terms energy: -328.372441
where:
bonds (distance) C4'-P energy: -65.184
bonds (distance) P-C4' energy: -66.316
flat angles C4'-P-C4' energy: -65.446
flat angles P-C4'-P energy: -48.509
tors. eta vs tors. theta energy: -82.918
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: 6, replica: 8
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -938.442998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.442998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.913634 (E_RNA)
where:
Base-Base interactions energy: -627.558
where: short stacking energy: -265.987
Base-Backbone interact. energy: 1.171
local terms energy: -312.527136
where:
bonds (distance) C4'-P energy: -65.325
bonds (distance) P-C4' energy: -53.376
flat angles C4'-P-C4' energy: -76.156
flat angles P-C4'-P energy: -43.557
tors. eta vs tors. theta energy: -74.113
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -949.174701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.174701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.108628 (E_RNA)
where:
Base-Base interactions energy: -636.793
where: short stacking energy: -276.981
Base-Backbone interact. energy: 2.104
local terms energy: -315.418805
where:
bonds (distance) C4'-P energy: -60.882
bonds (distance) P-C4' energy: -70.881
flat angles C4'-P-C4' energy: -69.449
flat angles P-C4'-P energy: -33.259
tors. eta vs tors. theta energy: -80.947
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: 8, replica: 6
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -779.131914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.131914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.103682 (E_RNA)
where:
Base-Base interactions energy: -497.797
where: short stacking energy: -220.641
Base-Backbone interact. energy: -0.915
local terms energy: -281.391725
where:
bonds (distance) C4'-P energy: -64.072
bonds (distance) P-C4' energy: -62.801
flat angles C4'-P-C4' energy: -64.257
flat angles P-C4'-P energy: -37.055
tors. eta vs tors. theta energy: -53.207
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -760.372725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.372725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.973448 (E_RNA)
where:
Base-Base interactions energy: -495.734
where: short stacking energy: -215.977
Base-Backbone interact. energy: -0.754
local terms energy: -265.486347
where:
bonds (distance) C4'-P energy: -45.484
bonds (distance) P-C4' energy: -69.389
flat angles C4'-P-C4' energy: -64.632
flat angles P-C4'-P energy: -30.935
tors. eta vs tors. theta energy: -55.047
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: 10, replica: 3
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -715.801610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.801610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.875247 (E_RNA)
where:
Base-Base interactions energy: -480.325
where: short stacking energy: -202.151
Base-Backbone interact. energy: 0.039
local terms energy: -237.589109
where:
bonds (distance) C4'-P energy: -62.866
bonds (distance) P-C4' energy: -57.045
flat angles C4'-P-C4' energy: -49.922
flat angles P-C4'-P energy: -33.375
tors. eta vs tors. theta energy: -34.381
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -1210.907244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.907244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.437359 (E_RNA)
where:
Base-Base interactions energy: -837.653
where: short stacking energy: -342.929
Base-Backbone interact. energy: -1.446
local terms energy: -372.338346
where:
bonds (distance) C4'-P energy: -66.997
bonds (distance) P-C4' energy: -73.468
flat angles C4'-P-C4' energy: -70.158
flat angles P-C4'-P energy: -60.102
tors. eta vs tors. theta energy: -101.613
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -1205.805017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.805017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.239174 (E_RNA)
where:
Base-Base interactions energy: -847.437
where: short stacking energy: -353.848
Base-Backbone interact. energy: -1.421
local terms energy: -357.381511
where:
bonds (distance) C4'-P energy: -57.585
bonds (distance) P-C4' energy: -70.312
flat angles C4'-P-C4' energy: -77.186
flat angles P-C4'-P energy: -53.344
tors. eta vs tors. theta energy: -98.955
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: 2
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -1162.602585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.602585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.129118 (E_RNA)
where:
Base-Base interactions energy: -808.137
where: short stacking energy: -352.040
Base-Backbone interact. energy: -1.695
local terms energy: -353.297196
where:
bonds (distance) C4'-P energy: -61.940
bonds (distance) P-C4' energy: -67.547
flat angles C4'-P-C4' energy: -79.443
flat angles P-C4'-P energy: -47.034
tors. eta vs tors. theta energy: -97.334
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: 9
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -1133.845431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.845431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.294226 (E_RNA)
where:
Base-Base interactions energy: -803.388
where: short stacking energy: -340.944
Base-Backbone interact. energy: -1.263
local terms energy: -329.642671
where:
bonds (distance) C4'-P energy: -49.832
bonds (distance) P-C4' energy: -61.827
flat angles C4'-P-C4' energy: -74.689
flat angles P-C4'-P energy: -52.008
tors. eta vs tors. theta energy: -91.287
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -1051.149964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.149964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.952853 (E_RNA)
where:
Base-Base interactions energy: -725.528
where: short stacking energy: -289.698
Base-Backbone interact. energy: -3.345
local terms energy: -323.079510
where:
bonds (distance) C4'-P energy: -67.506
bonds (distance) P-C4' energy: -56.654
flat angles C4'-P-C4' energy: -72.621
flat angles P-C4'-P energy: -45.438
tors. eta vs tors. theta energy: -80.860
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -981.149941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.149941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.944323 (E_RNA)
where:
Base-Base interactions energy: -666.683
where: short stacking energy: -308.064
Base-Backbone interact. energy: -1.140
local terms energy: -314.121412
where:
bonds (distance) C4'-P energy: -68.763
bonds (distance) P-C4' energy: -55.511
flat angles C4'-P-C4' energy: -76.550
flat angles P-C4'-P energy: -37.800
tors. eta vs tors. theta energy: -75.497
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: 8
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -929.905941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.905941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.593370 (E_RNA)
where:
Base-Base interactions energy: -637.181
where: short stacking energy: -263.110
Base-Backbone interact. energy: -0.828
local terms energy: -293.583540
where:
bonds (distance) C4'-P energy: -55.975
bonds (distance) P-C4' energy: -60.628
flat angles C4'-P-C4' energy: -71.390
flat angles P-C4'-P energy: -40.001
tors. eta vs tors. theta energy: -65.590
Dist. restrs. and SS energy: 1.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -790.914037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.914037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.444819 (E_RNA)
where:
Base-Base interactions energy: -530.451
where: short stacking energy: -245.846
Base-Backbone interact. energy: -0.489
local terms energy: -261.504902
where:
bonds (distance) C4'-P energy: -51.267
bonds (distance) P-C4' energy: -70.677
flat angles C4'-P-C4' energy: -51.536
flat angles P-C4'-P energy: -25.602
tors. eta vs tors. theta energy: -62.423
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: 9, replica: 6
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -738.536139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.536139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.648397 (E_RNA)
where:
Base-Base interactions energy: -495.413
where: short stacking energy: -206.149
Base-Backbone interact. energy: -0.295
local terms energy: -244.940350
where:
bonds (distance) C4'-P energy: -56.170
bonds (distance) P-C4' energy: -59.524
flat angles C4'-P-C4' energy: -62.599
flat angles P-C4'-P energy: -29.375
tors. eta vs tors. theta energy: -37.273
Dist. restrs. and SS energy: 2.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -708.602388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.602388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.637173 (E_RNA)
where:
Base-Base interactions energy: -479.758
where: short stacking energy: -208.476
Base-Backbone interact. energy: 3.255
local terms energy: -233.133941
where:
bonds (distance) C4'-P energy: -53.719
bonds (distance) P-C4' energy: -59.714
flat angles C4'-P-C4' energy: -54.776
flat angles P-C4'-P energy: -27.424
tors. eta vs tors. theta energy: -37.500
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: 1, replica: 10
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -1247.711707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.711707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.294320 (E_RNA)
where:
Base-Base interactions energy: -876.061
where: short stacking energy: -353.270
Base-Backbone interact. energy: -2.354
local terms energy: -369.879191
where:
bonds (distance) C4'-P energy: -67.247
bonds (distance) P-C4' energy: -74.899
flat angles C4'-P-C4' energy: -79.548
flat angles P-C4'-P energy: -53.956
tors. eta vs tors. theta energy: -94.229
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: 2, replica: 4
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -1200.626541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.626541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.270652 (E_RNA)
where:
Base-Base interactions energy: -831.211
where: short stacking energy: -351.408
Base-Backbone interact. energy: -1.041
local terms energy: -369.018964
where:
bonds (distance) C4'-P energy: -62.879
bonds (distance) P-C4' energy: -66.555
flat angles C4'-P-C4' energy: -82.046
flat angles P-C4'-P energy: -52.003
tors. eta vs tors. theta energy: -105.537
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: 2
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -1163.883534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.883534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.288638 (E_RNA)
where:
Base-Base interactions energy: -810.560
where: short stacking energy: -352.837
Base-Backbone interact. energy: 6.960
local terms energy: -360.688577
where:
bonds (distance) C4'-P energy: -68.316
bonds (distance) P-C4' energy: -67.930
flat angles C4'-P-C4' energy: -74.961
flat angles P-C4'-P energy: -52.420
tors. eta vs tors. theta energy: -97.062
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -1139.545795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.545795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.115645 (E_RNA)
where:
Base-Base interactions energy: -790.251
where: short stacking energy: -333.538
Base-Backbone interact. energy: -3.867
local terms energy: -345.997827
where:
bonds (distance) C4'-P energy: -62.970
bonds (distance) P-C4' energy: -64.843
flat angles C4'-P-C4' energy: -77.251
flat angles P-C4'-P energy: -49.814
tors. eta vs tors. theta energy: -91.120
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -1021.168163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.168163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.515654 (E_RNA)
where:
Base-Base interactions energy: -700.915
where: short stacking energy: -310.683
Base-Backbone interact. energy: -1.333
local terms energy: -319.267250
where:
bonds (distance) C4'-P energy: -58.735
bonds (distance) P-C4' energy: -59.206
flat angles C4'-P-C4' energy: -76.584
flat angles P-C4'-P energy: -43.975
tors. eta vs tors. theta energy: -80.767
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -1037.228975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.228975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.963451 (E_RNA)
where:
Base-Base interactions energy: -713.607
where: short stacking energy: -290.471
Base-Backbone interact. energy: 0.251
local terms energy: -324.607723
where:
bonds (distance) C4'-P energy: -61.205
bonds (distance) P-C4' energy: -58.856
flat angles C4'-P-C4' energy: -75.874
flat angles P-C4'-P energy: -46.881
tors. eta vs tors. theta energy: -81.791
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -913.646828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.646828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.171585 (E_RNA)
where:
Base-Base interactions energy: -609.040
where: short stacking energy: -263.930
Base-Backbone interact. energy: -2.024
local terms energy: -304.107670
where:
bonds (distance) C4'-P energy: -55.109
bonds (distance) P-C4' energy: -66.939
flat angles C4'-P-C4' energy: -59.226
flat angles P-C4'-P energy: -46.305
tors. eta vs tors. theta energy: -76.529
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: 8, replica: 5
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -818.688074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.688074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.216918 (E_RNA)
where:
Base-Base interactions energy: -535.370
where: short stacking energy: -223.508
Base-Backbone interact. energy: -0.599
local terms energy: -283.248122
where:
bonds (distance) C4'-P energy: -69.506
bonds (distance) P-C4' energy: -70.844
flat angles C4'-P-C4' energy: -64.210
flat angles P-C4'-P energy: -27.928
tors. eta vs tors. theta energy: -50.761
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: 9, replica: 6
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -785.693716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.693716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.775955 (E_RNA)
where:
Base-Base interactions energy: -513.875
where: short stacking energy: -212.402
Base-Backbone interact. energy: -0.612
local terms energy: -272.289260
where:
bonds (distance) C4'-P energy: -46.928
bonds (distance) P-C4' energy: -68.794
flat angles C4'-P-C4' energy: -58.604
flat angles P-C4'-P energy: -45.940
tors. eta vs tors. theta energy: -52.023
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -749.535696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.535696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.510082 (E_RNA)
where:
Base-Base interactions energy: -486.464
where: short stacking energy: -213.917
Base-Backbone interact. energy: -0.817
local terms energy: -264.228993
where:
bonds (distance) C4'-P energy: -55.934
bonds (distance) P-C4' energy: -57.186
flat angles C4'-P-C4' energy: -60.106
flat angles P-C4'-P energy: -36.423
tors. eta vs tors. theta energy: -54.580
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: 1, replica: 10
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -1233.708738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.708738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.245282 (E_RNA)
where:
Base-Base interactions energy: -857.625
where: short stacking energy: -349.864
Base-Backbone interact. energy: -2.211
local terms energy: -374.409656
where:
bonds (distance) C4'-P energy: -58.647
bonds (distance) P-C4' energy: -75.709
flat angles C4'-P-C4' energy: -86.102
flat angles P-C4'-P energy: -57.694
tors. eta vs tors. theta energy: -96.257
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: 4
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -1221.763544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.763544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.271222 (E_RNA)
where:
Base-Base interactions energy: -855.157
where: short stacking energy: -363.401
Base-Backbone interact. energy: 2.693
local terms energy: -369.806704
where:
bonds (distance) C4'-P energy: -64.322
bonds (distance) P-C4' energy: -73.398
flat angles C4'-P-C4' energy: -84.664
flat angles P-C4'-P energy: -45.222
tors. eta vs tors. theta energy: -102.200
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -1141.702713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.702713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.982942 (E_RNA)
where:
Base-Base interactions energy: -793.473
where: short stacking energy: -341.896
Base-Backbone interact. energy: -0.894
local terms energy: -347.615583
where:
bonds (distance) C4'-P energy: -59.691
bonds (distance) P-C4' energy: -67.268
flat angles C4'-P-C4' energy: -79.469
flat angles P-C4'-P energy: -41.179
tors. eta vs tors. theta energy: -100.009
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -1109.424519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.424519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.774570 (E_RNA)
where:
Base-Base interactions energy: -767.900
where: short stacking energy: -320.030
Base-Backbone interact. energy: -0.722
local terms energy: -341.152370
where:
bonds (distance) C4'-P energy: -66.083
bonds (distance) P-C4' energy: -60.567
flat angles C4'-P-C4' energy: -71.261
flat angles P-C4'-P energy: -47.782
tors. eta vs tors. theta energy: -95.459
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -980.264318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.264318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.508134 (E_RNA)
where:
Base-Base interactions energy: -640.250
where: short stacking energy: -278.960
Base-Backbone interact. energy: 0.772
local terms energy: -342.030042
where:
bonds (distance) C4'-P energy: -56.056
bonds (distance) P-C4' energy: -76.913
flat angles C4'-P-C4' energy: -80.392
flat angles P-C4'-P energy: -48.548
tors. eta vs tors. theta energy: -80.121
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -1014.442484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.442484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.892989 (E_RNA)
where:
Base-Base interactions energy: -704.254
where: short stacking energy: -292.732
Base-Backbone interact. energy: -1.783
local terms energy: -308.855706
where:
bonds (distance) C4'-P energy: -59.646
bonds (distance) P-C4' energy: -56.637
flat angles C4'-P-C4' energy: -73.535
flat angles P-C4'-P energy: -33.029
tors. eta vs tors. theta energy: -86.008
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -942.794630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.794630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.612214 (E_RNA)
where:
Base-Base interactions energy: -638.477
where: short stacking energy: -287.726
Base-Backbone interact. energy: 0.268
local terms energy: -305.403664
where:
bonds (distance) C4'-P energy: -64.043
bonds (distance) P-C4' energy: -62.880
flat angles C4'-P-C4' energy: -71.475
flat angles P-C4'-P energy: -38.916
tors. eta vs tors. theta energy: -68.090
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: 8, replica: 5
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -840.787570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.787570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.059462 (E_RNA)
where:
Base-Base interactions energy: -573.283
where: short stacking energy: -246.001
Base-Backbone interact. energy: -1.037
local terms energy: -266.739152
where:
bonds (distance) C4'-P energy: -57.597
bonds (distance) P-C4' energy: -55.965
flat angles C4'-P-C4' energy: -55.062
flat angles P-C4'-P energy: -40.965
tors. eta vs tors. theta energy: -57.151
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -786.090918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.090918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.544971 (E_RNA)
where:
Base-Base interactions energy: -520.633
where: short stacking energy: -213.249
Base-Backbone interact. energy: 0.338
local terms energy: -266.250129
where:
bonds (distance) C4'-P energy: -66.609
bonds (distance) P-C4' energy: -58.078
flat angles C4'-P-C4' energy: -61.234
flat angles P-C4'-P energy: -29.116
tors. eta vs tors. theta energy: -51.213
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -775.047977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.047977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.676041 (E_RNA)
where:
Base-Base interactions energy: -540.240
where: short stacking energy: -227.872
Base-Backbone interact. energy: -0.833
local terms energy: -235.603349
where:
bonds (distance) C4'-P energy: -54.264
bonds (distance) P-C4' energy: -62.147
flat angles C4'-P-C4' energy: -53.135
flat angles P-C4'-P energy: -24.578
tors. eta vs tors. theta energy: -41.480
Dist. restrs. and SS energy: 1.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -1214.805895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.805895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.159517 (E_RNA)
where:
Base-Base interactions energy: -851.700
where: short stacking energy: -364.475
Base-Backbone interact. energy: -3.530
local terms energy: -359.929691
where:
bonds (distance) C4'-P energy: -67.892
bonds (distance) P-C4' energy: -66.544
flat angles C4'-P-C4' energy: -82.595
flat angles P-C4'-P energy: -43.379
tors. eta vs tors. theta energy: -99.519
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: 10
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -1217.274723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.274723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.508994 (E_RNA)
where:
Base-Base interactions energy: -856.253
where: short stacking energy: -347.229
Base-Backbone interact. energy: -1.482
local terms energy: -359.774321
where:
bonds (distance) C4'-P energy: -73.906
bonds (distance) P-C4' energy: -68.101
flat angles C4'-P-C4' energy: -79.479
flat angles P-C4'-P energy: -48.057
tors. eta vs tors. theta energy: -90.232
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -1171.928002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.928002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.162981 (E_RNA)
where:
Base-Base interactions energy: -815.163
where: short stacking energy: -345.178
Base-Backbone interact. energy: -1.326
local terms energy: -355.674319
where:
bonds (distance) C4'-P energy: -70.372
bonds (distance) P-C4' energy: -66.946
flat angles C4'-P-C4' energy: -71.906
flat angles P-C4'-P energy: -47.645
tors. eta vs tors. theta energy: -98.805
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -1110.590801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.590801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.733883 (E_RNA)
where:
Base-Base interactions energy: -774.508
where: short stacking energy: -336.288
Base-Backbone interact. energy: -1.015
local terms energy: -336.211029
where:
bonds (distance) C4'-P energy: -65.903
bonds (distance) P-C4' energy: -61.155
flat angles C4'-P-C4' energy: -69.475
flat angles P-C4'-P energy: -48.588
tors. eta vs tors. theta energy: -91.089
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: 5, replica: 7
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -1072.545443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.545443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.033230 (E_RNA)
where:
Base-Base interactions energy: -731.588
where: short stacking energy: -303.070
Base-Backbone interact. energy: 1.029
local terms energy: -342.473490
where:
bonds (distance) C4'-P energy: -60.797
bonds (distance) P-C4' energy: -71.833
flat angles C4'-P-C4' energy: -76.786
flat angles P-C4'-P energy: -46.285
tors. eta vs tors. theta energy: -86.773
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -965.225916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.225916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.072800 (E_RNA)
where:
Base-Base interactions energy: -666.547
where: short stacking energy: -289.310
Base-Backbone interact. energy: -1.315
local terms energy: -298.210918
where:
bonds (distance) C4'-P energy: -51.458
bonds (distance) P-C4' energy: -63.907
flat angles C4'-P-C4' energy: -54.043
flat angles P-C4'-P energy: -48.891
tors. eta vs tors. theta energy: -79.911
Dist. restrs. and SS energy: 0.847 (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: 8
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -880.766824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.766824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.212974 (E_RNA)
where:
Base-Base interactions energy: -584.706
where: short stacking energy: -242.244
Base-Backbone interact. energy: -1.085
local terms energy: -295.421928
where:
bonds (distance) C4'-P energy: -60.292
bonds (distance) P-C4' energy: -56.654
flat angles C4'-P-C4' energy: -67.498
flat angles P-C4'-P energy: -43.881
tors. eta vs tors. theta energy: -67.097
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: 8, replica: 5
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -829.643168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.643168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.916385 (E_RNA)
where:
Base-Base interactions energy: -546.857
where: short stacking energy: -233.919
Base-Backbone interact. energy: -0.459
local terms energy: -283.600467
where:
bonds (distance) C4'-P energy: -67.804
bonds (distance) P-C4' energy: -57.005
flat angles C4'-P-C4' energy: -54.589
flat angles P-C4'-P energy: -40.445
tors. eta vs tors. theta energy: -63.758
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -853.349587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.349587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.860303 (E_RNA)
where:
Base-Base interactions energy: -568.685
where: short stacking energy: -212.364
Base-Backbone interact. energy: -1.448
local terms energy: -284.727250
where:
bonds (distance) C4'-P energy: -65.574
bonds (distance) P-C4' energy: -62.942
flat angles C4'-P-C4' energy: -61.736
flat angles P-C4'-P energy: -40.029
tors. eta vs tors. theta energy: -54.446
Dist. restrs. and SS energy: 1.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -741.990862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.990862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.800281 (E_RNA)
where:
Base-Base interactions energy: -499.180
where: short stacking energy: -213.505
Base-Backbone interact. energy: 0.818
local terms energy: -244.438852
where:
bonds (distance) C4'-P energy: -51.572
bonds (distance) P-C4' energy: -50.117
flat angles C4'-P-C4' energy: -55.910
flat angles P-C4'-P energy: -43.293
tors. eta vs tors. theta energy: -43.547
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -1228.121806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.121806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.782868 (E_RNA)
where:
Base-Base interactions energy: -846.978
where: short stacking energy: -362.876
Base-Backbone interact. energy: -1.123
local terms energy: -380.681712
where:
bonds (distance) C4'-P energy: -73.274
bonds (distance) P-C4' energy: -70.822
flat angles C4'-P-C4' energy: -85.389
flat angles P-C4'-P energy: -46.896
tors. eta vs tors. theta energy: -104.300
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: 2, replica: 9
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -1180.534602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.534602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.343162 (E_RNA)
where:
Base-Base interactions energy: -804.293
where: short stacking energy: -328.384
Base-Backbone interact. energy: -1.298
local terms energy: -375.752624
where:
bonds (distance) C4'-P energy: -72.546
bonds (distance) P-C4' energy: -72.396
flat angles C4'-P-C4' energy: -77.651
flat angles P-C4'-P energy: -50.312
tors. eta vs tors. theta energy: -102.848
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: 3, replica: 10
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -1179.809006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.809006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.631950 (E_RNA)
where:
Base-Base interactions energy: -809.184
where: short stacking energy: -331.512
Base-Backbone interact. energy: 0.275
local terms energy: -371.722562
where:
bonds (distance) C4'-P energy: -75.738
bonds (distance) P-C4' energy: -68.375
flat angles C4'-P-C4' energy: -81.075
flat angles P-C4'-P energy: -47.153
tors. eta vs tors. theta energy: -99.381
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: 2
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -1131.449054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.449054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.570495 (E_RNA)
where:
Base-Base interactions energy: -766.849
where: short stacking energy: -320.698
Base-Backbone interact. energy: -1.427
local terms energy: -363.295457
where:
bonds (distance) C4'-P energy: -59.675
bonds (distance) P-C4' energy: -67.324
flat angles C4'-P-C4' energy: -81.413
flat angles P-C4'-P energy: -59.831
tors. eta vs tors. theta energy: -95.053
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -1041.777903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.777903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.931501 (E_RNA)
where:
Base-Base interactions energy: -719.004
where: short stacking energy: -298.289
Base-Backbone interact. energy: 2.041
local terms energy: -325.968838
where:
bonds (distance) C4'-P energy: -56.762
bonds (distance) P-C4' energy: -51.149
flat angles C4'-P-C4' energy: -78.116
flat angles P-C4'-P energy: -56.157
tors. eta vs tors. theta energy: -83.785
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: 1
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -986.368608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.368608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.363173 (E_RNA)
where:
Base-Base interactions energy: -675.979
where: short stacking energy: -299.139
Base-Backbone interact. energy: -1.876
local terms energy: -309.508363
where:
bonds (distance) C4'-P energy: -55.062
bonds (distance) P-C4' energy: -63.638
flat angles C4'-P-C4' energy: -63.735
flat angles P-C4'-P energy: -40.428
tors. eta vs tors. theta energy: -86.645
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -854.007847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.007847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.024852 (E_RNA)
where:
Base-Base interactions energy: -570.445
where: short stacking energy: -243.497
Base-Backbone interact. energy: -1.144
local terms energy: -283.435903
where:
bonds (distance) C4'-P energy: -47.107
bonds (distance) P-C4' energy: -64.689
flat angles C4'-P-C4' energy: -68.536
flat angles P-C4'-P energy: -44.348
tors. eta vs tors. theta energy: -58.757
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: 8, replica: 5
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -813.401336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.401336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.189639 (E_RNA)
where:
Base-Base interactions energy: -556.709
where: short stacking energy: -232.886
Base-Backbone interact. energy: -0.609
local terms energy: -257.871862
where:
bonds (distance) C4'-P energy: -37.055
bonds (distance) P-C4' energy: -55.537
flat angles C4'-P-C4' energy: -66.715
flat angles P-C4'-P energy: -41.664
tors. eta vs tors. theta energy: -56.901
Dist. restrs. and SS energy: 1.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -828.072121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.072121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.930955 (E_RNA)
where:
Base-Base interactions energy: -565.055
where: short stacking energy: -239.744
Base-Backbone interact. energy: 0.583
local terms energy: -264.459129
where:
bonds (distance) C4'-P energy: -55.044
bonds (distance) P-C4' energy: -59.146
flat angles C4'-P-C4' energy: -65.925
flat angles P-C4'-P energy: -43.011
tors. eta vs tors. theta energy: -41.333
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -753.557455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.557455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.599822 (E_RNA)
where:
Base-Base interactions energy: -499.018
where: short stacking energy: -218.668
Base-Backbone interact. energy: -0.635
local terms energy: -254.946771
where:
bonds (distance) C4'-P energy: -60.672
bonds (distance) P-C4' energy: -57.123
flat angles C4'-P-C4' energy: -56.589
flat angles P-C4'-P energy: -23.477
tors. eta vs tors. theta energy: -57.085
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: 1, replica: 4
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -1243.687330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.687330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.190350 (E_RNA)
where:
Base-Base interactions energy: -865.894
where: short stacking energy: -381.921
Base-Backbone interact. energy: -2.500
local terms energy: -375.796664
where:
bonds (distance) C4'-P energy: -66.465
bonds (distance) P-C4' energy: -74.191
flat angles C4'-P-C4' energy: -78.313
flat angles P-C4'-P energy: -54.077
tors. eta vs tors. theta energy: -102.751
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: 2, replica: 9
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -1202.745956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.745956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.051511 (E_RNA)
where:
Base-Base interactions energy: -838.844
where: short stacking energy: -347.994
Base-Backbone interact. energy: -2.902
local terms energy: -361.305224
where:
bonds (distance) C4'-P energy: -64.034
bonds (distance) P-C4' energy: -66.566
flat angles C4'-P-C4' energy: -71.371
flat angles P-C4'-P energy: -52.926
tors. eta vs tors. theta energy: -106.409
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: 10
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -1180.546479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.546479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.828230 (E_RNA)
where:
Base-Base interactions energy: -825.824
where: short stacking energy: -342.476
Base-Backbone interact. energy: -2.466
local terms energy: -352.537999
where:
bonds (distance) C4'-P energy: -71.572
bonds (distance) P-C4' energy: -58.874
flat angles C4'-P-C4' energy: -78.235
flat angles P-C4'-P energy: -53.236
tors. eta vs tors. theta energy: -90.621
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: 2
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -1139.715526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.715526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.309133 (E_RNA)
where:
Base-Base interactions energy: -792.330
where: short stacking energy: -355.175
Base-Backbone interact. energy: -1.445
local terms energy: -346.534148
where:
bonds (distance) C4'-P energy: -66.510
bonds (distance) P-C4' energy: -61.869
flat angles C4'-P-C4' energy: -78.150
flat angles P-C4'-P energy: -38.273
tors. eta vs tors. theta energy: -101.731
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -1080.300721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.300721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.743782 (E_RNA)
where:
Base-Base interactions energy: -734.380
where: short stacking energy: -321.820
Base-Backbone interact. energy: -0.072
local terms energy: -346.291791
where:
bonds (distance) C4'-P energy: -60.300
bonds (distance) P-C4' energy: -65.660
flat angles C4'-P-C4' energy: -73.406
flat angles P-C4'-P energy: -58.930
tors. eta vs tors. theta energy: -87.996
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -970.009559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.009559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.882219 (E_RNA)
where:
Base-Base interactions energy: -658.140
where: short stacking energy: -287.959
Base-Backbone interact. energy: -0.434
local terms energy: -312.308057
where:
bonds (distance) C4'-P energy: -52.521
bonds (distance) P-C4' energy: -63.382
flat angles C4'-P-C4' energy: -66.168
flat angles P-C4'-P energy: -48.068
tors. eta vs tors. theta energy: -82.169
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: 5
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -821.300273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.300273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.906210 (E_RNA)
where:
Base-Base interactions energy: -536.726
where: short stacking energy: -233.772
Base-Backbone interact. energy: -1.621
local terms energy: -283.559248
where:
bonds (distance) C4'-P energy: -55.372
bonds (distance) P-C4' energy: -64.616
flat angles C4'-P-C4' energy: -62.421
flat angles P-C4'-P energy: -36.811
tors. eta vs tors. theta energy: -64.339
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: 8, replica: 8
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -832.258765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.258765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.739256 (E_RNA)
where:
Base-Base interactions energy: -532.789
where: short stacking energy: -223.469
Base-Backbone interact. energy: -1.558
local terms energy: -298.392478
where:
bonds (distance) C4'-P energy: -59.270
bonds (distance) P-C4' energy: -66.140
flat angles C4'-P-C4' energy: -67.057
flat angles P-C4'-P energy: -43.329
tors. eta vs tors. theta energy: -62.597
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -797.122418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.122418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.913917 (E_RNA)
where:
Base-Base interactions energy: -543.000
where: short stacking energy: -219.551
Base-Backbone interact. energy: 0.795
local terms energy: -255.708362
where:
bonds (distance) C4'-P energy: -57.057
bonds (distance) P-C4' energy: -49.126
flat angles C4'-P-C4' energy: -51.634
flat angles P-C4'-P energy: -44.275
tors. eta vs tors. theta energy: -53.617
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -786.011574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.011574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.886939 (E_RNA)
where:
Base-Base interactions energy: -535.525
where: short stacking energy: -201.505
Base-Backbone interact. energy: -1.336
local terms energy: -250.026158
where:
bonds (distance) C4'-P energy: -53.440
bonds (distance) P-C4' energy: -58.095
flat angles C4'-P-C4' energy: -61.359
flat angles P-C4'-P energy: -36.020
tors. eta vs tors. theta energy: -41.112
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -1234.721845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.721845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.009130 (E_RNA)
where:
Base-Base interactions energy: -853.369
where: short stacking energy: -380.316
Base-Backbone interact. energy: -2.361
local terms energy: -379.279698
where:
bonds (distance) C4'-P energy: -68.200
bonds (distance) P-C4' energy: -74.309
flat angles C4'-P-C4' energy: -76.524
flat angles P-C4'-P energy: -53.282
tors. eta vs tors. theta energy: -106.964
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: 2, replica: 9
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -1197.895208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.895208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.975578 (E_RNA)
where:
Base-Base interactions energy: -832.731
where: short stacking energy: -339.293
Base-Backbone interact. energy: -2.276
local terms energy: -362.967922
where:
bonds (distance) C4'-P energy: -65.014
bonds (distance) P-C4' energy: -71.846
flat angles C4'-P-C4' energy: -82.915
flat angles P-C4'-P energy: -50.110
tors. eta vs tors. theta energy: -93.083
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -1170.242548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.242548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.960148 (E_RNA)
where:
Base-Base interactions energy: -829.990
where: short stacking energy: -341.731
Base-Backbone interact. energy: -1.122
local terms energy: -339.847859
where:
bonds (distance) C4'-P energy: -59.421
bonds (distance) P-C4' energy: -63.783
flat angles C4'-P-C4' energy: -78.870
flat angles P-C4'-P energy: -43.921
tors. eta vs tors. theta energy: -93.852
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: 4, replica: 2
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -1107.766617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.766617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.187544 (E_RNA)
where:
Base-Base interactions energy: -771.043
where: short stacking energy: -330.214
Base-Backbone interact. energy: 1.181
local terms energy: -338.325578
where:
bonds (distance) C4'-P energy: -61.846
bonds (distance) P-C4' energy: -66.812
flat angles C4'-P-C4' energy: -74.954
flat angles P-C4'-P energy: -45.233
tors. eta vs tors. theta energy: -89.481
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -1052.123087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.123087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.857022 (E_RNA)
where:
Base-Base interactions energy: -716.742
where: short stacking energy: -304.089
Base-Backbone interact. energy: -1.480
local terms energy: -334.634545
where:
bonds (distance) C4'-P energy: -63.851
bonds (distance) P-C4' energy: -70.899
flat angles C4'-P-C4' energy: -67.023
flat angles P-C4'-P energy: -46.298
tors. eta vs tors. theta energy: -86.564
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: 6, replica: 1
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -996.804635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.804635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.099759 (E_RNA)
where:
Base-Base interactions energy: -668.940
where: short stacking energy: -288.862
Base-Backbone interact. energy: -1.929
local terms energy: -326.230137
where:
bonds (distance) C4'-P energy: -72.939
bonds (distance) P-C4' energy: -66.152
flat angles C4'-P-C4' energy: -73.575
flat angles P-C4'-P energy: -40.188
tors. eta vs tors. theta energy: -73.376
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -860.410183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.410183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.171606 (E_RNA)
where:
Base-Base interactions energy: -573.998
where: short stacking energy: -258.038
Base-Backbone interact. energy: -0.327
local terms energy: -286.847378
where:
bonds (distance) C4'-P energy: -49.110
bonds (distance) P-C4' energy: -65.672
flat angles C4'-P-C4' energy: -60.217
flat angles P-C4'-P energy: -47.146
tors. eta vs tors. theta energy: -64.703
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -863.269538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.269538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.247171 (E_RNA)
where:
Base-Base interactions energy: -578.056
where: short stacking energy: -260.591
Base-Backbone interact. energy: -1.246
local terms energy: -284.944917
where:
bonds (distance) C4'-P energy: -57.468
bonds (distance) P-C4' energy: -66.428
flat angles C4'-P-C4' energy: -69.229
flat angles P-C4'-P energy: -28.593
tors. eta vs tors. theta energy: -63.228
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: 9, replica: 6
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -760.307726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.307726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.897319 (E_RNA)
where:
Base-Base interactions energy: -540.377
where: short stacking energy: -223.837
Base-Backbone interact. energy: 1.690
local terms energy: -222.210416
where:
bonds (distance) C4'-P energy: -48.383
bonds (distance) P-C4' energy: -42.507
flat angles C4'-P-C4' energy: -62.192
flat angles P-C4'-P energy: -15.225
tors. eta vs tors. theta energy: -53.904
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -785.168088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.168088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.601423 (E_RNA)
where:
Base-Base interactions energy: -542.866
where: short stacking energy: -209.138
Base-Backbone interact. energy: 0.987
local terms energy: -243.722210
where:
bonds (distance) C4'-P energy: -54.993
bonds (distance) P-C4' energy: -45.967
flat angles C4'-P-C4' energy: -59.968
flat angles P-C4'-P energy: -36.262
tors. eta vs tors. theta energy: -46.533
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -1258.985614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.985614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.321660 (E_RNA)
where:
Base-Base interactions energy: -869.885
where: short stacking energy: -371.852
Base-Backbone interact. energy: -2.395
local terms energy: -387.041428
where:
bonds (distance) C4'-P energy: -83.289
bonds (distance) P-C4' energy: -66.175
flat angles C4'-P-C4' energy: -79.470
flat angles P-C4'-P energy: -53.011
tors. eta vs tors. theta energy: -105.097
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -1203.507330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.507330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.734895 (E_RNA)
where:
Base-Base interactions energy: -831.108
where: short stacking energy: -352.123
Base-Backbone interact. energy: -1.368
local terms energy: -371.259532
where:
bonds (distance) C4'-P energy: -63.374
bonds (distance) P-C4' energy: -63.903
flat angles C4'-P-C4' energy: -87.474
flat angles P-C4'-P energy: -52.889
tors. eta vs tors. theta energy: -103.619
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -1182.905533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.905533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.397210 (E_RNA)
where:
Base-Base interactions energy: -826.855
where: short stacking energy: -356.686
Base-Backbone interact. energy: -1.656
local terms energy: -354.886649
where:
bonds (distance) C4'-P energy: -66.155
bonds (distance) P-C4' energy: -68.290
flat angles C4'-P-C4' energy: -75.367
flat angles P-C4'-P energy: -44.695
tors. eta vs tors. theta energy: -100.380
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: 4, replica: 2
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -1104.956494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.956494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.852773 (E_RNA)
where:
Base-Base interactions energy: -763.426
where: short stacking energy: -347.442
Base-Backbone interact. energy: -0.402
local terms energy: -342.024793
where:
bonds (distance) C4'-P energy: -54.391
bonds (distance) P-C4' energy: -64.176
flat angles C4'-P-C4' energy: -78.368
flat angles P-C4'-P energy: -52.691
tors. eta vs tors. theta energy: -92.399
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: 7
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -1038.211209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.211209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.263963 (E_RNA)
where:
Base-Base interactions energy: -708.366
where: short stacking energy: -294.722
Base-Backbone interact. energy: -1.179
local terms energy: -329.719477
where:
bonds (distance) C4'-P energy: -68.139
bonds (distance) P-C4' energy: -68.880
flat angles C4'-P-C4' energy: -66.150
flat angles P-C4'-P energy: -42.105
tors. eta vs tors. theta energy: -84.445
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: 6, replica: 1
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -991.585838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.585838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.320849 (E_RNA)
where:
Base-Base interactions energy: -658.596
where: short stacking energy: -296.961
Base-Backbone interact. energy: 0.178
local terms energy: -333.903190
where:
bonds (distance) C4'-P energy: -56.683
bonds (distance) P-C4' energy: -60.967
flat angles C4'-P-C4' energy: -74.783
flat angles P-C4'-P energy: -52.033
tors. eta vs tors. theta energy: -89.436
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: 7, replica: 5
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -905.172558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.172558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.050361 (E_RNA)
where:
Base-Base interactions energy: -610.497
where: short stacking energy: -256.511
Base-Backbone interact. energy: -1.821
local terms energy: -293.732287
where:
bonds (distance) C4'-P energy: -53.828
bonds (distance) P-C4' energy: -64.367
flat angles C4'-P-C4' energy: -63.807
flat angles P-C4'-P energy: -45.321
tors. eta vs tors. theta energy: -66.409
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: 8, replica: 8
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -821.731339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.731339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.064416 (E_RNA)
where:
Base-Base interactions energy: -544.328
where: short stacking energy: -229.656
Base-Backbone interact. energy: -2.134
local terms energy: -276.602850
where:
bonds (distance) C4'-P energy: -45.309
bonds (distance) P-C4' energy: -65.245
flat angles C4'-P-C4' energy: -65.968
flat angles P-C4'-P energy: -42.196
tors. eta vs tors. theta energy: -57.885
Dist. restrs. and SS energy: 1.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -805.069358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.069358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.349949 (E_RNA)
where:
Base-Base interactions energy: -553.398
where: short stacking energy: -240.109
Base-Backbone interact. energy: -1.150
local terms energy: -253.802505
where:
bonds (distance) C4'-P energy: -47.373
bonds (distance) P-C4' energy: -57.936
flat angles C4'-P-C4' energy: -62.877
flat angles P-C4'-P energy: -36.270
tors. eta vs tors. theta energy: -49.346
Dist. restrs. and SS energy: 3.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -769.011468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.011468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.843407 (E_RNA)
where:
Base-Base interactions energy: -531.160
where: short stacking energy: -218.213
Base-Backbone interact. energy: 2.775
local terms energy: -241.457845
where:
bonds (distance) C4'-P energy: -41.507
bonds (distance) P-C4' energy: -62.888
flat angles C4'-P-C4' energy: -51.752
flat angles P-C4'-P energy: -44.535
tors. eta vs tors. theta energy: -40.776
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: 1, replica: 9
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -1236.219955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.219955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.354833 (E_RNA)
where:
Base-Base interactions energy: -856.933
where: short stacking energy: -355.686
Base-Backbone interact. energy: -3.257
local terms energy: -376.164141
where:
bonds (distance) C4'-P energy: -68.227
bonds (distance) P-C4' energy: -71.553
flat angles C4'-P-C4' energy: -81.285
flat angles P-C4'-P energy: -53.047
tors. eta vs tors. theta energy: -102.052
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -1198.976344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.976344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.258609 (E_RNA)
where:
Base-Base interactions energy: -818.911
where: short stacking energy: -341.524
Base-Backbone interact. energy: -0.153
local terms energy: -380.194585
where:
bonds (distance) C4'-P energy: -68.986
bonds (distance) P-C4' energy: -73.526
flat angles C4'-P-C4' energy: -83.950
flat angles P-C4'-P energy: -51.073
tors. eta vs tors. theta energy: -102.659
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: 3, replica: 10
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -1170.734387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.734387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.510934 (E_RNA)
where:
Base-Base interactions energy: -831.565
where: short stacking energy: -351.398
Base-Backbone interact. energy: -1.442
local terms energy: -338.503582
where:
bonds (distance) C4'-P energy: -67.377
bonds (distance) P-C4' energy: -57.411
flat angles C4'-P-C4' energy: -74.778
flat angles P-C4'-P energy: -42.459
tors. eta vs tors. theta energy: -96.478
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -1119.074824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.074824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.804853 (E_RNA)
where:
Base-Base interactions energy: -759.685
where: short stacking energy: -335.508
Base-Backbone interact. energy: 4.799
local terms energy: -364.919457
where:
bonds (distance) C4'-P energy: -58.131
bonds (distance) P-C4' energy: -78.343
flat angles C4'-P-C4' energy: -73.495
flat angles P-C4'-P energy: -58.484
tors. eta vs tors. theta energy: -96.467
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: 7
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -1093.783820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.783820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.558522 (E_RNA)
where:
Base-Base interactions energy: -765.522
where: short stacking energy: -332.140
Base-Backbone interact. energy: 0.558
local terms energy: -329.594027
where:
bonds (distance) C4'-P energy: -64.598
bonds (distance) P-C4' energy: -61.803
flat angles C4'-P-C4' energy: -67.298
flat angles P-C4'-P energy: -48.883
tors. eta vs tors. theta energy: -87.013
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: 6, replica: 1
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -1029.157070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.157070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.584643 (E_RNA)
where:
Base-Base interactions energy: -702.770
where: short stacking energy: -304.956
Base-Backbone interact. energy: 0.362
local terms energy: -327.176222
where:
bonds (distance) C4'-P energy: -67.872
bonds (distance) P-C4' energy: -69.792
flat angles C4'-P-C4' energy: -57.402
flat angles P-C4'-P energy: -43.405
tors. eta vs tors. theta energy: -88.706
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -841.002367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.002367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.617394 (E_RNA)
where:
Base-Base interactions energy: -568.800
where: short stacking energy: -233.750
Base-Backbone interact. energy: -0.713
local terms energy: -272.104081
where:
bonds (distance) C4'-P energy: -59.218
bonds (distance) P-C4' energy: -57.717
flat angles C4'-P-C4' energy: -65.575
flat angles P-C4'-P energy: -33.331
tors. eta vs tors. theta energy: -56.263
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: 8, replica: 8
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -908.789643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.789643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.106751 (E_RNA)
where:
Base-Base interactions energy: -608.093
where: short stacking energy: -266.410
Base-Backbone interact. energy: -1.139
local terms energy: -299.875214
where:
bonds (distance) C4'-P energy: -60.131
bonds (distance) P-C4' energy: -54.024
flat angles C4'-P-C4' energy: -64.589
flat angles P-C4'-P energy: -45.374
tors. eta vs tors. theta energy: -75.757
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -789.205420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.205420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.109844 (E_RNA)
where:
Base-Base interactions energy: -526.971
where: short stacking energy: -213.022
Base-Backbone interact. energy: 1.894
local terms energy: -273.032414
where:
bonds (distance) C4'-P energy: -51.448
bonds (distance) P-C4' energy: -63.780
flat angles C4'-P-C4' energy: -63.916
flat angles P-C4'-P energy: -39.961
tors. eta vs tors. theta energy: -53.928
Dist. restrs. and SS energy: 8.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -742.819748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.819748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.998915 (E_RNA)
where:
Base-Base interactions energy: -495.940
where: short stacking energy: -209.133
Base-Backbone interact. energy: 1.995
local terms energy: -250.053775
where:
bonds (distance) C4'-P energy: -58.357
bonds (distance) P-C4' energy: -64.783
flat angles C4'-P-C4' energy: -61.396
flat angles P-C4'-P energy: -20.043
tors. eta vs tors. theta energy: -45.475
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: 1, replica: 9
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -1244.068645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.068645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.999903 (E_RNA)
where:
Base-Base interactions energy: -864.728
where: short stacking energy: -366.927
Base-Backbone interact. energy: -3.484
local terms energy: -376.788452
where:
bonds (distance) C4'-P energy: -68.355
bonds (distance) P-C4' energy: -70.805
flat angles C4'-P-C4' energy: -81.450
flat angles P-C4'-P energy: -56.924
tors. eta vs tors. theta energy: -99.255
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: 2, replica: 4
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -1190.089689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.089689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.020908 (E_RNA)
where:
Base-Base interactions energy: -821.130
where: short stacking energy: -353.270
Base-Backbone interact. energy: -0.923
local terms energy: -368.968186
where:
bonds (distance) C4'-P energy: -70.055
bonds (distance) P-C4' energy: -67.347
flat angles C4'-P-C4' energy: -76.298
flat angles P-C4'-P energy: -61.121
tors. eta vs tors. theta energy: -94.148
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: 3, replica: 10
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -1175.208868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.208868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.702868 (E_RNA)
where:
Base-Base interactions energy: -819.072
where: short stacking energy: -345.737
Base-Backbone interact. energy: 1.150
local terms energy: -357.781209
where:
bonds (distance) C4'-P energy: -71.702
bonds (distance) P-C4' energy: -72.395
flat angles C4'-P-C4' energy: -74.563
flat angles P-C4'-P energy: -39.731
tors. eta vs tors. theta energy: -99.391
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: 4, replica: 2
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -1123.887448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.887448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.332493 (E_RNA)
where:
Base-Base interactions energy: -769.587
where: short stacking energy: -333.529
Base-Backbone interact. energy: -0.068
local terms energy: -354.677054
where:
bonds (distance) C4'-P energy: -61.632
bonds (distance) P-C4' energy: -75.458
flat angles C4'-P-C4' energy: -73.301
flat angles P-C4'-P energy: -54.362
tors. eta vs tors. theta energy: -89.924
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -1032.770766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.770766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.704650 (E_RNA)
where:
Base-Base interactions energy: -686.864
where: short stacking energy: -314.294
Base-Backbone interact. energy: -0.177
local terms energy: -346.664216
where:
bonds (distance) C4'-P energy: -70.444
bonds (distance) P-C4' energy: -63.639
flat angles C4'-P-C4' energy: -68.553
flat angles P-C4'-P energy: -48.048
tors. eta vs tors. theta energy: -95.979
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: 6, replica: 7
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -1033.129962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.129962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.207038 (E_RNA)
where:
Base-Base interactions energy: -716.762
where: short stacking energy: -279.072
Base-Backbone interact. energy: -1.157
local terms energy: -316.287567
where:
bonds (distance) C4'-P energy: -52.696
bonds (distance) P-C4' energy: -64.268
flat angles C4'-P-C4' energy: -70.638
flat angles P-C4'-P energy: -51.131
tors. eta vs tors. theta energy: -77.555
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: 7, replica: 8
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -871.645676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.645676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.150789 (E_RNA)
where:
Base-Base interactions energy: -602.862
where: short stacking energy: -244.873
Base-Backbone interact. energy: 0.532
local terms energy: -269.820733
where:
bonds (distance) C4'-P energy: -58.008
bonds (distance) P-C4' energy: -53.423
flat angles C4'-P-C4' energy: -66.314
flat angles P-C4'-P energy: -33.961
tors. eta vs tors. theta energy: -58.115
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -827.278647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.278647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.495713 (E_RNA)
where:
Base-Base interactions energy: -542.154
where: short stacking energy: -217.131
Base-Backbone interact. energy: -0.595
local terms energy: -286.747011
where:
bonds (distance) C4'-P energy: -65.580
bonds (distance) P-C4' energy: -68.629
flat angles C4'-P-C4' energy: -66.405
flat angles P-C4'-P energy: -39.057
tors. eta vs tors. theta energy: -47.075
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: 9, replica: 6
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -790.962411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.962411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.985997 (E_RNA)
where:
Base-Base interactions energy: -527.607
where: short stacking energy: -209.554
Base-Backbone interact. energy: -2.745
local terms energy: -261.633718
where:
bonds (distance) C4'-P energy: -57.892
bonds (distance) P-C4' energy: -70.609
flat angles C4'-P-C4' energy: -57.200
flat angles P-C4'-P energy: -38.396
tors. eta vs tors. theta energy: -37.537
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: 10, replica: 3
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -769.869231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.869231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.069075 (E_RNA)
where:
Base-Base interactions energy: -536.867
where: short stacking energy: -233.836
Base-Backbone interact. energy: -0.196
local terms energy: -235.005696
where:
bonds (distance) C4'-P energy: -59.102
bonds (distance) P-C4' energy: -40.876
flat angles C4'-P-C4' energy: -58.488
flat angles P-C4'-P energy: -26.188
tors. eta vs tors. theta energy: -50.351
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: 1, replica: 9
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -1252.025173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.025173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.649135 (E_RNA)
where:
Base-Base interactions energy: -865.794
where: short stacking energy: -366.119
Base-Backbone interact. energy: -2.063
local terms energy: -384.792018
where:
bonds (distance) C4'-P energy: -74.737
bonds (distance) P-C4' energy: -74.750
flat angles C4'-P-C4' energy: -74.453
flat angles P-C4'-P energy: -55.063
tors. eta vs tors. theta energy: -105.790
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: 2, replica: 10
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -1199.660526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.660526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.782090 (E_RNA)
where:
Base-Base interactions energy: -827.807
where: short stacking energy: -328.431
Base-Backbone interact. energy: -1.217
local terms energy: -370.758233
where:
bonds (distance) C4'-P energy: -67.603
bonds (distance) P-C4' energy: -70.942
flat angles C4'-P-C4' energy: -79.461
flat angles P-C4'-P energy: -54.958
tors. eta vs tors. theta energy: -97.794
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -1171.024538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.024538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.569785 (E_RNA)
where:
Base-Base interactions energy: -814.256
where: short stacking energy: -342.359
Base-Backbone interact. energy: 0.000
local terms energy: -357.313414
where:
bonds (distance) C4'-P energy: -55.897
bonds (distance) P-C4' energy: -70.528
flat angles C4'-P-C4' energy: -78.880
flat angles P-C4'-P energy: -52.423
tors. eta vs tors. theta energy: -99.586
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: 4, replica: 2
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -1134.203137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.203137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.766273 (E_RNA)
where:
Base-Base interactions energy: -787.001
where: short stacking energy: -338.474
Base-Backbone interact. energy: -2.640
local terms energy: -345.124614
where:
bonds (distance) C4'-P energy: -55.606
bonds (distance) P-C4' energy: -67.104
flat angles C4'-P-C4' energy: -78.064
flat angles P-C4'-P energy: -47.864
tors. eta vs tors. theta energy: -96.487
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -977.797646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.797646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.051670 (E_RNA)
where:
Base-Base interactions energy: -662.160
where: short stacking energy: -258.718
Base-Backbone interact. energy: 0.112
local terms energy: -316.003171
where:
bonds (distance) C4'-P energy: -68.272
bonds (distance) P-C4' energy: -67.251
flat angles C4'-P-C4' energy: -71.282
flat angles P-C4'-P energy: -36.792
tors. eta vs tors. theta energy: -72.406
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: 6, replica: 7
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -998.446857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.446857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.018935 (E_RNA)
where:
Base-Base interactions energy: -692.807
where: short stacking energy: -265.512
Base-Backbone interact. energy: -2.169
local terms energy: -304.042877
where:
bonds (distance) C4'-P energy: -60.900
bonds (distance) P-C4' energy: -65.944
flat angles C4'-P-C4' energy: -60.896
flat angles P-C4'-P energy: -45.854
tors. eta vs tors. theta energy: -70.448
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -867.878545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.878545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.624283 (E_RNA)
where:
Base-Base interactions energy: -573.051
where: short stacking energy: -246.799
Base-Backbone interact. energy: -0.925
local terms energy: -294.647725
where:
bonds (distance) C4'-P energy: -51.320
bonds (distance) P-C4' energy: -63.776
flat angles C4'-P-C4' energy: -72.066
flat angles P-C4'-P energy: -46.104
tors. eta vs tors. theta energy: -61.382
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: 8, replica: 6
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -864.278628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.278628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.112677 (E_RNA)
where:
Base-Base interactions energy: -578.327
where: short stacking energy: -252.930
Base-Backbone interact. energy: 0.628
local terms energy: -287.414294
where:
bonds (distance) C4'-P energy: -57.071
bonds (distance) P-C4' energy: -51.300
flat angles C4'-P-C4' energy: -68.673
flat angles P-C4'-P energy: -46.776
tors. eta vs tors. theta energy: -63.594
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: 9, replica: 5
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -739.926314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.926314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.741456 (E_RNA)
where:
Base-Base interactions energy: -503.010
where: short stacking energy: -207.039
Base-Backbone interact. energy: 3.301
local terms energy: -242.032150
where:
bonds (distance) C4'-P energy: -45.910
bonds (distance) P-C4' energy: -63.475
flat angles C4'-P-C4' energy: -49.836
flat angles P-C4'-P energy: -46.302
tors. eta vs tors. theta energy: -36.509
Dist. restrs. and SS energy: 1.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -767.825088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.825088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.298287 (E_RNA)
where:
Base-Base interactions energy: -521.426
where: short stacking energy: -209.888
Base-Backbone interact. energy: -0.758
local terms energy: -247.114364
where:
bonds (distance) C4'-P energy: -48.799
bonds (distance) P-C4' energy: -53.570
flat angles C4'-P-C4' energy: -61.628
flat angles P-C4'-P energy: -34.364
tors. eta vs tors. theta energy: -48.753
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: 1, replica: 9
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -1261.552078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.552078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.001080 (E_RNA)
where:
Base-Base interactions energy: -881.528
where: short stacking energy: -358.623
Base-Backbone interact. energy: -1.585
local terms energy: -378.888559
where:
bonds (distance) C4'-P energy: -78.547
bonds (distance) P-C4' energy: -60.528
flat angles C4'-P-C4' energy: -82.440
flat angles P-C4'-P energy: -56.069
tors. eta vs tors. theta energy: -101.305
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -1220.266612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.266612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.548049 (E_RNA)
where:
Base-Base interactions energy: -870.608
where: short stacking energy: -364.749
Base-Backbone interact. energy: -1.990
local terms energy: -347.949860
where:
bonds (distance) C4'-P energy: -65.433
bonds (distance) P-C4' energy: -60.903
flat angles C4'-P-C4' energy: -77.337
flat angles P-C4'-P energy: -46.551
tors. eta vs tors. theta energy: -97.727
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -1163.737223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.737223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.654185 (E_RNA)
where:
Base-Base interactions energy: -794.891
where: short stacking energy: -334.116
Base-Backbone interact. energy: -1.115
local terms energy: -368.648438
where:
bonds (distance) C4'-P energy: -71.579
bonds (distance) P-C4' energy: -68.724
flat angles C4'-P-C4' energy: -76.029
flat angles P-C4'-P energy: -58.752
tors. eta vs tors. theta energy: -93.565
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: 4, replica: 2
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -1107.752778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.752778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.467528 (E_RNA)
where:
Base-Base interactions energy: -761.343
where: short stacking energy: -325.938
Base-Backbone interact. energy: -0.335
local terms energy: -346.789785
where:
bonds (distance) C4'-P energy: -66.072
bonds (distance) P-C4' energy: -63.754
flat angles C4'-P-C4' energy: -75.828
flat angles P-C4'-P energy: -45.817
tors. eta vs tors. theta energy: -95.318
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: 7
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -1115.750947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.750947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.899013 (E_RNA)
where:
Base-Base interactions energy: -771.653
where: short stacking energy: -351.144
Base-Backbone interact. energy: -0.187
local terms energy: -344.058886
where:
bonds (distance) C4'-P energy: -57.868
bonds (distance) P-C4' energy: -66.101
flat angles C4'-P-C4' energy: -81.381
flat angles P-C4'-P energy: -32.034
tors. eta vs tors. theta energy: -106.676
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -962.800778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.800778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.807104 (E_RNA)
where:
Base-Base interactions energy: -644.118
where: short stacking energy: -273.304
Base-Backbone interact. energy: -0.214
local terms energy: -319.474967
where:
bonds (distance) C4'-P energy: -65.498
bonds (distance) P-C4' energy: -58.148
flat angles C4'-P-C4' energy: -69.646
flat angles P-C4'-P energy: -55.532
tors. eta vs tors. theta energy: -70.651
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -851.216978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.216978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.534167 (E_RNA)
where:
Base-Base interactions energy: -567.801
where: short stacking energy: -251.955
Base-Backbone interact. energy: -3.242
local terms energy: -282.490513
where:
bonds (distance) C4'-P energy: -68.540
bonds (distance) P-C4' energy: -60.873
flat angles C4'-P-C4' energy: -65.852
flat angles P-C4'-P energy: -32.691
tors. eta vs tors. theta energy: -54.535
Dist. restrs. and SS energy: 2.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -831.012943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.012943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.355446 (E_RNA)
where:
Base-Base interactions energy: -562.051
where: short stacking energy: -249.930
Base-Backbone interact. energy: 0.292
local terms energy: -269.596688
where:
bonds (distance) C4'-P energy: -62.245
bonds (distance) P-C4' energy: -58.506
flat angles C4'-P-C4' energy: -61.426
flat angles P-C4'-P energy: -33.743
tors. eta vs tors. theta energy: -53.676
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: 9, replica: 3
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -784.926798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.926798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.388222 (E_RNA)
where:
Base-Base interactions energy: -525.768
where: short stacking energy: -210.470
Base-Backbone interact. energy: -2.622
local terms energy: -256.998891
where:
bonds (distance) C4'-P energy: -61.356
bonds (distance) P-C4' energy: -49.062
flat angles C4'-P-C4' energy: -56.877
flat angles P-C4'-P energy: -41.599
tors. eta vs tors. theta energy: -48.104
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -733.179683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.179683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.934599 (E_RNA)
where:
Base-Base interactions energy: -507.479
where: short stacking energy: -221.872
Base-Backbone interact. energy: -0.472
local terms energy: -226.983568
where:
bonds (distance) C4'-P energy: -51.589
bonds (distance) P-C4' energy: -50.408
flat angles C4'-P-C4' energy: -47.740
flat angles P-C4'-P energy: -26.661
tors. eta vs tors. theta energy: -50.585
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: 1, replica: 9
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -1253.965363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.965363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.261686 (E_RNA)
where:
Base-Base interactions energy: -880.119
where: short stacking energy: -375.796
Base-Backbone interact. energy: -2.238
local terms energy: -371.904857
where:
bonds (distance) C4'-P energy: -70.106
bonds (distance) P-C4' energy: -59.770
flat angles C4'-P-C4' energy: -76.746
flat angles P-C4'-P energy: -53.988
tors. eta vs tors. theta energy: -111.294
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -1212.869097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.869097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.694120 (E_RNA)
where:
Base-Base interactions energy: -856.775
where: short stacking energy: -366.895
Base-Backbone interact. energy: -1.579
local terms energy: -355.340074
where:
bonds (distance) C4'-P energy: -68.856
bonds (distance) P-C4' energy: -69.190
flat angles C4'-P-C4' energy: -75.149
flat angles P-C4'-P energy: -41.613
tors. eta vs tors. theta energy: -100.531
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -1180.029081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.029081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.576924 (E_RNA)
where:
Base-Base interactions energy: -809.875
where: short stacking energy: -361.543
Base-Backbone interact. energy: -0.525
local terms energy: -370.176744
where:
bonds (distance) C4'-P energy: -61.025
bonds (distance) P-C4' energy: -74.276
flat angles C4'-P-C4' energy: -73.709
flat angles P-C4'-P energy: -58.137
tors. eta vs tors. theta energy: -103.029
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: 2
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -1110.719918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.719918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.944734 (E_RNA)
where:
Base-Base interactions energy: -773.965
where: short stacking energy: -335.461
Base-Backbone interact. energy: -0.654
local terms energy: -336.326307
where:
bonds (distance) C4'-P energy: -48.540
bonds (distance) P-C4' energy: -65.498
flat angles C4'-P-C4' energy: -70.428
flat angles P-C4'-P energy: -49.785
tors. eta vs tors. theta energy: -102.075
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -1126.566784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.566784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.023033 (E_RNA)
where:
Base-Base interactions energy: -784.120
where: short stacking energy: -338.747
Base-Backbone interact. energy: 5.261
local terms energy: -348.163732
where:
bonds (distance) C4'-P energy: -71.324
bonds (distance) P-C4' energy: -61.553
flat angles C4'-P-C4' energy: -72.981
flat angles P-C4'-P energy: -43.639
tors. eta vs tors. theta energy: -98.666
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: 6, replica: 1
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -977.088013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.088013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.643634 (E_RNA)
where:
Base-Base interactions energy: -662.224
where: short stacking energy: -283.209
Base-Backbone interact. energy: 0.663
local terms energy: -316.082864
where:
bonds (distance) C4'-P energy: -54.334
bonds (distance) P-C4' energy: -60.431
flat angles C4'-P-C4' energy: -76.796
flat angles P-C4'-P energy: -51.303
tors. eta vs tors. theta energy: -73.219
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -837.938680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.938680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.871078 (E_RNA)
where:
Base-Base interactions energy: -561.403
where: short stacking energy: -241.074
Base-Backbone interact. energy: 0.682
local terms energy: -278.149919
where:
bonds (distance) C4'-P energy: -48.510
bonds (distance) P-C4' energy: -68.840
flat angles C4'-P-C4' energy: -65.141
flat angles P-C4'-P energy: -36.602
tors. eta vs tors. theta energy: -59.057
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -861.424499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.424499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.198347 (E_RNA)
where:
Base-Base interactions energy: -601.560
where: short stacking energy: -236.076
Base-Backbone interact. energy: 3.823
local terms energy: -264.461182
where:
bonds (distance) C4'-P energy: -52.784
bonds (distance) P-C4' energy: -65.054
flat angles C4'-P-C4' energy: -50.717
flat angles P-C4'-P energy: -44.101
tors. eta vs tors. theta energy: -51.806
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: 9, replica: 6
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -771.837642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.837642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.602197 (E_RNA)
where:
Base-Base interactions energy: -531.115
where: short stacking energy: -221.785
Base-Backbone interact. energy: -1.441
local terms energy: -240.046724
where:
bonds (distance) C4'-P energy: -48.570
bonds (distance) P-C4' energy: -59.694
flat angles C4'-P-C4' energy: -62.832
flat angles P-C4'-P energy: -25.921
tors. eta vs tors. theta energy: -43.030
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: 10, replica: 5
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -721.732293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.732293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.696205 (E_RNA)
where:
Base-Base interactions energy: -478.112
where: short stacking energy: -188.324
Base-Backbone interact. energy: 1.658
local terms energy: -246.241920
where:
bonds (distance) C4'-P energy: -54.032
bonds (distance) P-C4' energy: -59.128
flat angles C4'-P-C4' energy: -51.649
flat angles P-C4'-P energy: -41.878
tors. eta vs tors. theta energy: -39.555
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -1250.439379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.439379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.983252 (E_RNA)
where:
Base-Base interactions energy: -873.705
where: short stacking energy: -377.482
Base-Backbone interact. energy: -2.949
local terms energy: -374.329628
where:
bonds (distance) C4'-P energy: -75.480
bonds (distance) P-C4' energy: -69.741
flat angles C4'-P-C4' energy: -73.232
flat angles P-C4'-P energy: -47.141
tors. eta vs tors. theta energy: -108.734
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: 2, replica: 10
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -1204.507545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.507545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.035412 (E_RNA)
where:
Base-Base interactions energy: -843.789
where: short stacking energy: -346.632
Base-Backbone interact. energy: 0.180
local terms energy: -361.427061
where:
bonds (distance) C4'-P energy: -60.052
bonds (distance) P-C4' energy: -70.790
flat angles C4'-P-C4' energy: -83.910
flat angles P-C4'-P energy: -52.757
tors. eta vs tors. theta energy: -93.917
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: 3, replica: 4
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -1147.540550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.540550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.110304 (E_RNA)
where:
Base-Base interactions energy: -791.303
where: short stacking energy: -348.259
Base-Backbone interact. energy: -0.974
local terms energy: -355.833266
where:
bonds (distance) C4'-P energy: -63.361
bonds (distance) P-C4' energy: -60.447
flat angles C4'-P-C4' energy: -74.521
flat angles P-C4'-P energy: -61.091
tors. eta vs tors. theta energy: -96.413
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: 4, replica: 2
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -1129.161753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.161753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.263229 (E_RNA)
where:
Base-Base interactions energy: -777.366
where: short stacking energy: -343.705
Base-Backbone interact. energy: -3.106
local terms energy: -349.791997
where:
bonds (distance) C4'-P energy: -65.822
bonds (distance) P-C4' energy: -57.198
flat angles C4'-P-C4' energy: -78.353
flat angles P-C4'-P energy: -51.686
tors. eta vs tors. theta energy: -96.733
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: 7
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -1129.540533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.540533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.852240 (E_RNA)
where:
Base-Base interactions energy: -779.671
where: short stacking energy: -329.547
Base-Backbone interact. energy: 2.328
local terms energy: -352.508876
where:
bonds (distance) C4'-P energy: -62.219
bonds (distance) P-C4' energy: -68.051
flat angles C4'-P-C4' energy: -68.863
flat angles P-C4'-P energy: -54.969
tors. eta vs tors. theta energy: -98.407
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -1015.236168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.236168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.146665 (E_RNA)
where:
Base-Base interactions energy: -699.970
where: short stacking energy: -305.365
Base-Backbone interact. energy: -2.295
local terms energy: -313.881361
where:
bonds (distance) C4'-P energy: -56.758
bonds (distance) P-C4' energy: -60.552
flat angles C4'-P-C4' energy: -67.536
flat angles P-C4'-P energy: -40.513
tors. eta vs tors. theta energy: -88.523
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: 7, replica: 3
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -931.143071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.143071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.603553 (E_RNA)
where:
Base-Base interactions energy: -628.923
where: short stacking energy: -274.979
Base-Backbone interact. energy: -1.765
local terms energy: -301.915708
where:
bonds (distance) C4'-P energy: -51.422
bonds (distance) P-C4' energy: -57.685
flat angles C4'-P-C4' energy: -66.939
flat angles P-C4'-P energy: -49.150
tors. eta vs tors. theta energy: -76.720
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: 8, replica: 8
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -819.805574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.805574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.741648 (E_RNA)
where:
Base-Base interactions energy: -538.927
where: short stacking energy: -226.069
Base-Backbone interact. energy: -0.782
local terms energy: -281.033277
where:
bonds (distance) C4'-P energy: -57.629
bonds (distance) P-C4' energy: -71.935
flat angles C4'-P-C4' energy: -56.987
flat angles P-C4'-P energy: -36.051
tors. eta vs tors. theta energy: -58.431
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: 9, replica: 5
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -774.691395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.691395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.047127 (E_RNA)
where:
Base-Base interactions energy: -489.104
where: short stacking energy: -204.794
Base-Backbone interact. energy: -2.647
local terms energy: -284.295667
where:
bonds (distance) C4'-P energy: -71.037
bonds (distance) P-C4' energy: -57.076
flat angles C4'-P-C4' energy: -59.769
flat angles P-C4'-P energy: -51.332
tors. eta vs tors. theta energy: -45.082
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -716.215544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.215544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.685179 (E_RNA)
where:
Base-Base interactions energy: -468.621
where: short stacking energy: -191.539
Base-Backbone interact. energy: 3.103
local terms energy: -252.167111
where:
bonds (distance) C4'-P energy: -55.261
bonds (distance) P-C4' energy: -50.878
flat angles C4'-P-C4' energy: -61.258
flat angles P-C4'-P energy: -34.228
tors. eta vs tors. theta energy: -50.542
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: 1, replica: 9
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -1253.662887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.662887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.150540 (E_RNA)
where:
Base-Base interactions energy: -881.302
where: short stacking energy: -360.579
Base-Backbone interact. energy: -0.597
local terms energy: -372.251521
where:
bonds (distance) C4'-P energy: -61.640
bonds (distance) P-C4' energy: -66.427
flat angles C4'-P-C4' energy: -78.177
flat angles P-C4'-P energy: -60.621
tors. eta vs tors. theta energy: -105.386
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: 2, replica: 10
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -1206.367384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.367384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.974777 (E_RNA)
where:
Base-Base interactions energy: -851.039
where: short stacking energy: -366.785
Base-Backbone interact. energy: -2.582
local terms energy: -353.353715
where:
bonds (distance) C4'-P energy: -63.969
bonds (distance) P-C4' energy: -57.127
flat angles C4'-P-C4' energy: -76.592
flat angles P-C4'-P energy: -55.484
tors. eta vs tors. theta energy: -100.182
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: 3, replica: 4
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -1170.497495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.497495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.025775 (E_RNA)
where:
Base-Base interactions energy: -797.164
where: short stacking energy: -351.742
Base-Backbone interact. energy: -1.509
local terms energy: -372.353098
where:
bonds (distance) C4'-P energy: -72.244
bonds (distance) P-C4' energy: -72.285
flat angles C4'-P-C4' energy: -71.188
flat angles P-C4'-P energy: -52.077
tors. eta vs tors. theta energy: -104.558
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: 7
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -1158.873074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.873074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.205001 (E_RNA)
where:
Base-Base interactions energy: -808.248
where: short stacking energy: -355.726
Base-Backbone interact. energy: -0.847
local terms energy: -350.110047
where:
bonds (distance) C4'-P energy: -60.018
bonds (distance) P-C4' energy: -66.752
flat angles C4'-P-C4' energy: -81.779
flat angles P-C4'-P energy: -47.047
tors. eta vs tors. theta energy: -94.514
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -1098.188651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.188651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.035341 (E_RNA)
where:
Base-Base interactions energy: -760.092
where: short stacking energy: -327.152
Base-Backbone interact. energy: -0.592
local terms energy: -338.351512
where:
bonds (distance) C4'-P energy: -60.885
bonds (distance) P-C4' energy: -63.626
flat angles C4'-P-C4' energy: -71.538
flat angles P-C4'-P energy: -54.793
tors. eta vs tors. theta energy: -87.510
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -1028.386074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.386074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.228513 (E_RNA)
where:
Base-Base interactions energy: -709.071
where: short stacking energy: -317.771
Base-Backbone interact. energy: 0.310
local terms energy: -320.467476
where:
bonds (distance) C4'-P energy: -56.708
bonds (distance) P-C4' energy: -54.863
flat angles C4'-P-C4' energy: -70.077
flat angles P-C4'-P energy: -42.464
tors. eta vs tors. theta energy: -96.357
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: 7, replica: 3
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -947.204883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.204883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.806216 (E_RNA)
where:
Base-Base interactions energy: -621.021
where: short stacking energy: -269.277
Base-Backbone interact. energy: -1.579
local terms energy: -325.206418
where:
bonds (distance) C4'-P energy: -61.925
bonds (distance) P-C4' energy: -66.192
flat angles C4'-P-C4' energy: -65.855
flat angles P-C4'-P energy: -51.911
tors. eta vs tors. theta energy: -79.323
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: 8, replica: 5
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -809.937938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.937938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.918319 (E_RNA)
where:
Base-Base interactions energy: -546.418
where: short stacking energy: -230.205
Base-Backbone interact. energy: -1.521
local terms energy: -262.978999
where:
bonds (distance) C4'-P energy: -66.478
bonds (distance) P-C4' energy: -53.659
flat angles C4'-P-C4' energy: -68.029
flat angles P-C4'-P energy: -26.876
tors. eta vs tors. theta energy: -47.937
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: 9, replica: 8
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -776.076753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.076753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.845062 (E_RNA)
where:
Base-Base interactions energy: -510.281
where: short stacking energy: -212.258
Base-Backbone interact. energy: 0.137
local terms energy: -266.701070
where:
bonds (distance) C4'-P energy: -58.633
bonds (distance) P-C4' energy: -53.212
flat angles C4'-P-C4' energy: -60.694
flat angles P-C4'-P energy: -48.287
tors. eta vs tors. theta energy: -45.875
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: 10, replica: 6
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -722.345587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.345587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.238298 (E_RNA)
where:
Base-Base interactions energy: -485.100
where: short stacking energy: -209.935
Base-Backbone interact. energy: 7.340
local terms energy: -245.478238
where:
bonds (distance) C4'-P energy: -70.905
bonds (distance) P-C4' energy: -61.064
flat angles C4'-P-C4' energy: -43.695
flat angles P-C4'-P energy: -27.800
tors. eta vs tors. theta energy: -42.015
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -1252.571421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.571421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.002110 (E_RNA)
where:
Base-Base interactions energy: -869.370
where: short stacking energy: -363.091
Base-Backbone interact. energy: -2.026
local terms energy: -381.605440
where:
bonds (distance) C4'-P energy: -73.009
bonds (distance) P-C4' energy: -71.436
flat angles C4'-P-C4' energy: -81.520
flat angles P-C4'-P energy: -53.363
tors. eta vs tors. theta energy: -102.277
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: 10
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -1213.196792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.196792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.428652 (E_RNA)
where:
Base-Base interactions energy: -852.849
where: short stacking energy: -340.963
Base-Backbone interact. energy: -0.222
local terms energy: -360.356759
where:
bonds (distance) C4'-P energy: -71.779
bonds (distance) P-C4' energy: -64.233
flat angles C4'-P-C4' energy: -74.657
flat angles P-C4'-P energy: -49.918
tors. eta vs tors. theta energy: -99.770
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -1173.098954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.098954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.534551 (E_RNA)
where:
Base-Base interactions energy: -793.461
where: short stacking energy: -349.689
Base-Backbone interact. energy: -0.673
local terms energy: -379.401119
where:
bonds (distance) C4'-P energy: -65.432
bonds (distance) P-C4' energy: -67.421
flat angles C4'-P-C4' energy: -83.361
flat angles P-C4'-P energy: -61.245
tors. eta vs tors. theta energy: -101.942
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -1131.205878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.205878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.800863 (E_RNA)
where:
Base-Base interactions energy: -789.963
where: short stacking energy: -343.318
Base-Backbone interact. energy: -1.288
local terms energy: -340.549915
where:
bonds (distance) C4'-P energy: -70.300
bonds (distance) P-C4' energy: -60.971
flat angles C4'-P-C4' energy: -66.149
flat angles P-C4'-P energy: -50.170
tors. eta vs tors. theta energy: -92.960
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: 2
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -1132.151723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.151723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.485613 (E_RNA)
where:
Base-Base interactions energy: -784.984
where: short stacking energy: -342.577
Base-Backbone interact. energy: -1.437
local terms energy: -346.065192
where:
bonds (distance) C4'-P energy: -63.273
bonds (distance) P-C4' energy: -65.661
flat angles C4'-P-C4' energy: -69.722
flat angles P-C4'-P energy: -43.687
tors. eta vs tors. theta energy: -103.722
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -963.754162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.754162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.458858 (E_RNA)
where:
Base-Base interactions energy: -644.577
where: short stacking energy: -281.225
Base-Backbone interact. energy: 0.369
local terms energy: -320.250175
where:
bonds (distance) C4'-P energy: -64.100
bonds (distance) P-C4' energy: -58.398
flat angles C4'-P-C4' energy: -63.362
flat angles P-C4'-P energy: -52.621
tors. eta vs tors. theta energy: -81.769
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: 7, replica: 3
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -876.856762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.856762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.336606 (E_RNA)
where:
Base-Base interactions energy: -588.976
where: short stacking energy: -230.880
Base-Backbone interact. energy: 0.199
local terms energy: -290.558920
where:
bonds (distance) C4'-P energy: -63.492
bonds (distance) P-C4' energy: -66.526
flat angles C4'-P-C4' energy: -59.763
flat angles P-C4'-P energy: -38.171
tors. eta vs tors. theta energy: -62.607
Dist. restrs. and SS energy: 2.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -866.163036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.163036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.612958 (E_RNA)
where:
Base-Base interactions energy: -593.198
where: short stacking energy: -256.859
Base-Backbone interact. energy: 3.357
local terms energy: -276.771646
where:
bonds (distance) C4'-P energy: -68.851
bonds (distance) P-C4' energy: -60.436
flat angles C4'-P-C4' energy: -59.010
flat angles P-C4'-P energy: -33.017
tors. eta vs tors. theta energy: -55.458
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: 9, replica: 8
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -759.584920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.584920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.658243 (E_RNA)
where:
Base-Base interactions energy: -514.978
where: short stacking energy: -225.880
Base-Backbone interact. energy: -1.561
local terms energy: -244.119715
where:
bonds (distance) C4'-P energy: -48.575
bonds (distance) P-C4' energy: -71.282
flat angles C4'-P-C4' energy: -63.757
flat angles P-C4'-P energy: -23.829
tors. eta vs tors. theta energy: -36.677
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: 10, replica: 6
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -716.117659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.117659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.466721 (E_RNA)
where:
Base-Base interactions energy: -474.943
where: short stacking energy: -198.153
Base-Backbone interact. energy: -0.702
local terms energy: -246.820860
where:
bonds (distance) C4'-P energy: -49.598
bonds (distance) P-C4' energy: -69.889
flat angles C4'-P-C4' energy: -47.246
flat angles P-C4'-P energy: -33.038
tors. eta vs tors. theta energy: -47.049
Dist. restrs. and SS energy: 6.349 (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: 9
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -1256.287014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.287014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.217892 (E_RNA)
where:
Base-Base interactions energy: -879.750
where: short stacking energy: -366.196
Base-Backbone interact. energy: 0.620
local terms energy: -378.088611
where:
bonds (distance) C4'-P energy: -65.224
bonds (distance) P-C4' energy: -70.375
flat angles C4'-P-C4' energy: -85.069
flat angles P-C4'-P energy: -50.308
tors. eta vs tors. theta energy: -107.113
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: 2, replica: 10
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -1222.400670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.400670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.982924 (E_RNA)
where:
Base-Base interactions energy: -843.447
where: short stacking energy: -334.995
Base-Backbone interact. energy: -0.138
local terms energy: -379.398114
where:
bonds (distance) C4'-P energy: -64.951
bonds (distance) P-C4' energy: -71.475
flat angles C4'-P-C4' energy: -87.744
flat angles P-C4'-P energy: -55.940
tors. eta vs tors. theta energy: -99.289
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: 7
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -1160.144973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.144973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.208816 (E_RNA)
where:
Base-Base interactions energy: -809.368
where: short stacking energy: -358.422
Base-Backbone interact. energy: -1.342
local terms energy: -350.499585
where:
bonds (distance) C4'-P energy: -68.189
bonds (distance) P-C4' energy: -57.502
flat angles C4'-P-C4' energy: -70.144
flat angles P-C4'-P energy: -52.407
tors. eta vs tors. theta energy: -102.257
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: 2
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -1151.263623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.263623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.394127 (E_RNA)
where:
Base-Base interactions energy: -800.385
where: short stacking energy: -341.890
Base-Backbone interact. energy: -1.594
local terms energy: -350.415113
where:
bonds (distance) C4'-P energy: -52.791
bonds (distance) P-C4' energy: -71.930
flat angles C4'-P-C4' energy: -72.575
flat angles P-C4'-P energy: -52.241
tors. eta vs tors. theta energy: -100.878
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: 5, replica: 4
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -1092.707950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.707950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.128558 (E_RNA)
where:
Base-Base interactions energy: -754.446
where: short stacking energy: -329.512
Base-Backbone interact. energy: 0.055
local terms energy: -338.738019
where:
bonds (distance) C4'-P energy: -60.392
bonds (distance) P-C4' energy: -57.329
flat angles C4'-P-C4' energy: -76.476
flat angles P-C4'-P energy: -43.759
tors. eta vs tors. theta energy: -100.783
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -941.866685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.866685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.908913 (E_RNA)
where:
Base-Base interactions energy: -638.524
where: short stacking energy: -287.536
Base-Backbone interact. energy: -2.401
local terms energy: -301.983605
where:
bonds (distance) C4'-P energy: -64.318
bonds (distance) P-C4' energy: -59.784
flat angles C4'-P-C4' energy: -68.532
flat angles P-C4'-P energy: -33.557
tors. eta vs tors. theta energy: -75.793
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: 7, replica: 3
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -876.534075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.534075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.422280 (E_RNA)
where:
Base-Base interactions energy: -594.782
where: short stacking energy: -239.547
Base-Backbone interact. energy: -1.223
local terms energy: -281.417143
where:
bonds (distance) C4'-P energy: -57.490
bonds (distance) P-C4' energy: -56.091
flat angles C4'-P-C4' energy: -68.261
flat angles P-C4'-P energy: -45.717
tors. eta vs tors. theta energy: -53.858
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: 8, replica: 8
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -800.207210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.207210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.380621 (E_RNA)
where:
Base-Base interactions energy: -518.265
where: short stacking energy: -201.731
Base-Backbone interact. energy: -1.684
local terms energy: -280.431366
where:
bonds (distance) C4'-P energy: -64.747
bonds (distance) P-C4' energy: -67.120
flat angles C4'-P-C4' energy: -58.658
flat angles P-C4'-P energy: -45.073
tors. eta vs tors. theta energy: -44.834
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -849.946770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.946770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.497988 (E_RNA)
where:
Base-Base interactions energy: -577.407
where: short stacking energy: -242.333
Base-Backbone interact. energy: -0.815
local terms energy: -272.275265
where:
bonds (distance) C4'-P energy: -55.745
bonds (distance) P-C4' energy: -58.049
flat angles C4'-P-C4' energy: -67.091
flat angles P-C4'-P energy: -30.748
tors. eta vs tors. theta energy: -60.643
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -751.649077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.649077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.558404 (E_RNA)
where:
Base-Base interactions energy: -486.129
where: short stacking energy: -198.263
Base-Backbone interact. energy: 1.381
local terms energy: -267.810123
where:
bonds (distance) C4'-P energy: -56.698
bonds (distance) P-C4' energy: -54.706
flat angles C4'-P-C4' energy: -58.499
flat angles P-C4'-P energy: -50.689
tors. eta vs tors. theta energy: -47.218
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: 1, replica: 9
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -1229.742628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.742628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.017653 (E_RNA)
where:
Base-Base interactions energy: -862.147
where: short stacking energy: -359.510
Base-Backbone interact. energy: -3.347
local terms energy: -364.523264
where:
bonds (distance) C4'-P energy: -66.536
bonds (distance) P-C4' energy: -66.198
flat angles C4'-P-C4' energy: -79.697
flat angles P-C4'-P energy: -47.879
tors. eta vs tors. theta energy: -104.214
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -1207.275583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.275583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.599079 (E_RNA)
where:
Base-Base interactions energy: -853.173
where: short stacking energy: -353.145
Base-Backbone interact. energy: -1.724
local terms energy: -352.702364
where:
bonds (distance) C4'-P energy: -59.980
bonds (distance) P-C4' energy: -72.186
flat angles C4'-P-C4' energy: -77.366
flat angles P-C4'-P energy: -51.256
tors. eta vs tors. theta energy: -91.915
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -1173.740934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.740934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.315288 (E_RNA)
where:
Base-Base interactions energy: -791.103
where: short stacking energy: -334.302
Base-Backbone interact. energy: -1.765
local terms energy: -381.447334
where:
bonds (distance) C4'-P energy: -74.944
bonds (distance) P-C4' energy: -77.528
flat angles C4'-P-C4' energy: -80.179
flat angles P-C4'-P energy: -53.135
tors. eta vs tors. theta energy: -95.661
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: 4, replica: 2
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -1144.539492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.539492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.577879 (E_RNA)
where:
Base-Base interactions energy: -806.359
where: short stacking energy: -342.090
Base-Backbone interact. energy: -0.665
local terms energy: -338.553551
where:
bonds (distance) C4'-P energy: -54.275
bonds (distance) P-C4' energy: -65.405
flat angles C4'-P-C4' energy: -72.921
flat angles P-C4'-P energy: -51.560
tors. eta vs tors. theta energy: -94.394
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: 5, replica: 4
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -1092.022793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.022793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.647156 (E_RNA)
where:
Base-Base interactions energy: -758.494
where: short stacking energy: -331.944
Base-Backbone interact. energy: -0.419
local terms energy: -333.734594
where:
bonds (distance) C4'-P energy: -40.101
bonds (distance) P-C4' energy: -70.968
flat angles C4'-P-C4' energy: -73.504
flat angles P-C4'-P energy: -52.599
tors. eta vs tors. theta energy: -96.563
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: 1
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -959.398858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.398858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.961139 (E_RNA)
where:
Base-Base interactions energy: -658.160
where: short stacking energy: -283.471
Base-Backbone interact. energy: -1.834
local terms energy: -300.967273
where:
bonds (distance) C4'-P energy: -66.065
bonds (distance) P-C4' energy: -57.545
flat angles C4'-P-C4' energy: -60.808
flat angles P-C4'-P energy: -42.354
tors. eta vs tors. theta energy: -74.196
Dist. restrs. and SS energy: 1.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -840.932370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.932370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.124807 (E_RNA)
where:
Base-Base interactions energy: -569.980
where: short stacking energy: -230.530
Base-Backbone interact. energy: -2.071
local terms energy: -270.073939
where:
bonds (distance) C4'-P energy: -54.063
bonds (distance) P-C4' energy: -66.564
flat angles C4'-P-C4' energy: -60.708
flat angles P-C4'-P energy: -40.090
tors. eta vs tors. theta energy: -48.650
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -860.323678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.323678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.902430 (E_RNA)
where:
Base-Base interactions energy: -578.759
where: short stacking energy: -237.768
Base-Backbone interact. energy: -1.557
local terms energy: -280.586279
where:
bonds (distance) C4'-P energy: -62.988
bonds (distance) P-C4' energy: -63.814
flat angles C4'-P-C4' energy: -59.263
flat angles P-C4'-P energy: -36.072
tors. eta vs tors. theta energy: -58.449
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -854.053079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.053079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.593286 (E_RNA)
where:
Base-Base interactions energy: -575.451
where: short stacking energy: -228.420
Base-Backbone interact. energy: -0.519
local terms energy: -279.622653
where:
bonds (distance) C4'-P energy: -61.952
bonds (distance) P-C4' energy: -54.327
flat angles C4'-P-C4' energy: -65.631
flat angles P-C4'-P energy: -38.455
tors. eta vs tors. theta energy: -59.258
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -736.997160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.997160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.431084 (E_RNA)
where:
Base-Base interactions energy: -500.474
where: short stacking energy: -202.354
Base-Backbone interact. energy: 1.089
local terms energy: -238.045739
where:
bonds (distance) C4'-P energy: -46.055
bonds (distance) P-C4' energy: -66.075
flat angles C4'-P-C4' energy: -53.913
flat angles P-C4'-P energy: -31.464
tors. eta vs tors. theta energy: -40.539
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: 1, replica: 9
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -1230.030698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.030698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.137498 (E_RNA)
where:
Base-Base interactions energy: -873.340
where: short stacking energy: -374.474
Base-Backbone interact. energy: -0.488
local terms energy: -356.309620
where:
bonds (distance) C4'-P energy: -54.870
bonds (distance) P-C4' energy: -68.793
flat angles C4'-P-C4' energy: -81.306
flat angles P-C4'-P energy: -41.634
tors. eta vs tors. theta energy: -109.707
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -1176.163460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.163460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.591953 (E_RNA)
where:
Base-Base interactions energy: -799.845
where: short stacking energy: -351.877
Base-Backbone interact. energy: -1.014
local terms energy: -375.733388
where:
bonds (distance) C4'-P energy: -72.148
bonds (distance) P-C4' energy: -66.609
flat angles C4'-P-C4' energy: -74.282
flat angles P-C4'-P energy: -60.939
tors. eta vs tors. theta energy: -101.755
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -1183.466403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.466403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.332703 (E_RNA)
where:
Base-Base interactions energy: -831.318
where: short stacking energy: -335.592
Base-Backbone interact. energy: -1.271
local terms energy: -351.744457
where:
bonds (distance) C4'-P energy: -65.013
bonds (distance) P-C4' energy: -66.559
flat angles C4'-P-C4' energy: -77.466
flat angles P-C4'-P energy: -49.765
tors. eta vs tors. theta energy: -92.941
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: 2
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -1122.197557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.197557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.146376 (E_RNA)
where:
Base-Base interactions energy: -767.641
where: short stacking energy: -338.467
Base-Backbone interact. energy: 0.118
local terms energy: -355.623458
where:
bonds (distance) C4'-P energy: -62.386
bonds (distance) P-C4' energy: -59.500
flat angles C4'-P-C4' energy: -77.269
flat angles P-C4'-P energy: -54.284
tors. eta vs tors. theta energy: -102.185
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: 4
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -1098.325825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.325825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.794177 (E_RNA)
where:
Base-Base interactions energy: -754.402
where: short stacking energy: -311.885
Base-Backbone interact. energy: -0.691
local terms energy: -343.700987
where:
bonds (distance) C4'-P energy: -66.747
bonds (distance) P-C4' energy: -72.673
flat angles C4'-P-C4' energy: -69.114
flat angles P-C4'-P energy: -47.039
tors. eta vs tors. theta energy: -88.128
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: 1
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -945.298839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.298839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.638193 (E_RNA)
where:
Base-Base interactions energy: -643.236
where: short stacking energy: -275.934
Base-Backbone interact. energy: -0.826
local terms energy: -301.576178
where:
bonds (distance) C4'-P energy: -54.216
bonds (distance) P-C4' energy: -66.461
flat angles C4'-P-C4' energy: -68.698
flat angles P-C4'-P energy: -47.689
tors. eta vs tors. theta energy: -64.511
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -839.133601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.133601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.031620 (E_RNA)
where:
Base-Base interactions energy: -549.946
where: short stacking energy: -228.693
Base-Backbone interact. energy: 0.010
local terms energy: -290.095597
where:
bonds (distance) C4'-P energy: -66.252
bonds (distance) P-C4' energy: -49.184
flat angles C4'-P-C4' energy: -70.655
flat angles P-C4'-P energy: -50.695
tors. eta vs tors. theta energy: -53.309
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -765.278728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.278728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.776417 (E_RNA)
where:
Base-Base interactions energy: -507.835
where: short stacking energy: -203.117
Base-Backbone interact. energy: -1.850
local terms energy: -257.091928
where:
bonds (distance) C4'-P energy: -58.978
bonds (distance) P-C4' energy: -61.032
flat angles C4'-P-C4' energy: -56.022
flat angles P-C4'-P energy: -44.941
tors. eta vs tors. theta energy: -36.119
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -792.884425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.884425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.561183 (E_RNA)
where:
Base-Base interactions energy: -527.961
where: short stacking energy: -228.130
Base-Backbone interact. energy: 2.215
local terms energy: -267.814562
where:
bonds (distance) C4'-P energy: -54.633
bonds (distance) P-C4' energy: -54.093
flat angles C4'-P-C4' energy: -70.208
flat angles P-C4'-P energy: -32.954
tors. eta vs tors. theta energy: -55.927
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -718.834219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.834219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.226459 (E_RNA)
where:
Base-Base interactions energy: -467.428
where: short stacking energy: -188.847
Base-Backbone interact. energy: -0.463
local terms energy: -252.335270
where:
bonds (distance) C4'-P energy: -65.532
bonds (distance) P-C4' energy: -56.731
flat angles C4'-P-C4' energy: -58.078
flat angles P-C4'-P energy: -32.719
tors. eta vs tors. theta energy: -39.275
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -1238.702549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.702549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.049933 (E_RNA)
where:
Base-Base interactions energy: -878.089
where: short stacking energy: -361.833
Base-Backbone interact. energy: -1.079
local terms energy: -359.881886
where:
bonds (distance) C4'-P energy: -59.088
bonds (distance) P-C4' energy: -71.993
flat angles C4'-P-C4' energy: -81.503
flat angles P-C4'-P energy: -47.001
tors. eta vs tors. theta energy: -100.297
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -1172.009848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.009848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.329259 (E_RNA)
where:
Base-Base interactions energy: -805.888
where: short stacking energy: -341.997
Base-Backbone interact. energy: -1.735
local terms energy: -364.706225
where:
bonds (distance) C4'-P energy: -66.262
bonds (distance) P-C4' energy: -66.356
flat angles C4'-P-C4' energy: -78.987
flat angles P-C4'-P energy: -51.297
tors. eta vs tors. theta energy: -101.805
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -1200.305839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.305839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.772460 (E_RNA)
where:
Base-Base interactions energy: -851.363
where: short stacking energy: -332.065
Base-Backbone interact. energy: -1.710
local terms energy: -347.699245
where:
bonds (distance) C4'-P energy: -65.011
bonds (distance) P-C4' energy: -65.514
flat angles C4'-P-C4' energy: -73.422
flat angles P-C4'-P energy: -42.121
tors. eta vs tors. theta energy: -101.632
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: 4, replica: 2
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -1138.232337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.232337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.703049 (E_RNA)
where:
Base-Base interactions energy: -783.306
where: short stacking energy: -330.264
Base-Backbone interact. energy: 0.030
local terms energy: -355.427206
where:
bonds (distance) C4'-P energy: -65.660
bonds (distance) P-C4' energy: -71.019
flat angles C4'-P-C4' energy: -72.830
flat angles P-C4'-P energy: -49.729
tors. eta vs tors. theta energy: -96.189
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -1060.766549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.766549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.803228 (E_RNA)
where:
Base-Base interactions energy: -723.418
where: short stacking energy: -308.093
Base-Backbone interact. energy: -0.759
local terms energy: -337.625493
where:
bonds (distance) C4'-P energy: -59.923
bonds (distance) P-C4' energy: -65.402
flat angles C4'-P-C4' energy: -74.548
flat angles P-C4'-P energy: -47.829
tors. eta vs tors. theta energy: -89.924
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -955.395636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.395636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.294743 (E_RNA)
where:
Base-Base interactions energy: -648.003
where: short stacking energy: -278.904
Base-Backbone interact. energy: -0.577
local terms energy: -307.714510
where:
bonds (distance) C4'-P energy: -60.403
bonds (distance) P-C4' energy: -74.108
flat angles C4'-P-C4' energy: -63.605
flat angles P-C4'-P energy: -37.143
tors. eta vs tors. theta energy: -72.456
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: 7, replica: 8
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -869.738703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.738703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.664634 (E_RNA)
where:
Base-Base interactions energy: -589.209
where: short stacking energy: -247.668
Base-Backbone interact. energy: 0.375
local terms energy: -281.830143
where:
bonds (distance) C4'-P energy: -60.055
bonds (distance) P-C4' energy: -52.492
flat angles C4'-P-C4' energy: -64.499
flat angles P-C4'-P energy: -44.345
tors. eta vs tors. theta energy: -60.439
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -771.269734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.269734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.994760 (E_RNA)
where:
Base-Base interactions energy: -507.212
where: short stacking energy: -218.734
Base-Backbone interact. energy: -0.281
local terms energy: -264.501661
where:
bonds (distance) C4'-P energy: -53.274
bonds (distance) P-C4' energy: -57.655
flat angles C4'-P-C4' energy: -60.816
flat angles P-C4'-P energy: -40.837
tors. eta vs tors. theta energy: -51.919
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: 9, replica: 3
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -804.937972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.937972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.160582 (E_RNA)
where:
Base-Base interactions energy: -554.622
where: short stacking energy: -242.331
Base-Backbone interact. energy: -1.752
local terms energy: -249.787307
where:
bonds (distance) C4'-P energy: -58.203
bonds (distance) P-C4' energy: -59.656
flat angles C4'-P-C4' energy: -46.285
flat angles P-C4'-P energy: -34.841
tors. eta vs tors. theta energy: -50.802
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -740.706913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.706913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.202871 (E_RNA)
where:
Base-Base interactions energy: -493.141
where: short stacking energy: -219.365
Base-Backbone interact. energy: 0.408
local terms energy: -249.469595
where:
bonds (distance) C4'-P energy: -57.554
bonds (distance) P-C4' energy: -43.474
flat angles C4'-P-C4' energy: -57.072
flat angles P-C4'-P energy: -40.826
tors. eta vs tors. theta energy: -50.543
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: 1, replica: 9
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -1219.300311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.300311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.410698 (E_RNA)
where:
Base-Base interactions energy: -850.569
where: short stacking energy: -350.809
Base-Backbone interact. energy: -0.914
local terms energy: -367.928023
where:
bonds (distance) C4'-P energy: -68.476
bonds (distance) P-C4' energy: -77.589
flat angles C4'-P-C4' energy: -81.069
flat angles P-C4'-P energy: -44.322
tors. eta vs tors. theta energy: -96.472
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -1201.893708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.893708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.180923 (E_RNA)
where:
Base-Base interactions energy: -849.410
where: short stacking energy: -362.089
Base-Backbone interact. energy: -2.185
local terms energy: -350.585037
where:
bonds (distance) C4'-P energy: -66.093
bonds (distance) P-C4' energy: -62.969
flat angles C4'-P-C4' energy: -78.399
flat angles P-C4'-P energy: -46.241
tors. eta vs tors. theta energy: -96.882
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: 7
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -1149.634989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.634989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.980333 (E_RNA)
where:
Base-Base interactions energy: -806.580
where: short stacking energy: -352.668
Base-Backbone interact. energy: -1.521
local terms energy: -341.879292
where:
bonds (distance) C4'-P energy: -61.773
bonds (distance) P-C4' energy: -61.379
flat angles C4'-P-C4' energy: -71.941
flat angles P-C4'-P energy: -49.159
tors. eta vs tors. theta energy: -97.628
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -1143.010241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.010241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.495675 (E_RNA)
where:
Base-Base interactions energy: -793.966
where: short stacking energy: -330.789
Base-Backbone interact. energy: 0.043
local terms energy: -349.573188
where:
bonds (distance) C4'-P energy: -59.343
bonds (distance) P-C4' energy: -69.625
flat angles C4'-P-C4' energy: -69.059
flat angles P-C4'-P energy: -53.927
tors. eta vs tors. theta energy: -97.620
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -1081.558738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.558738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.186162 (E_RNA)
where:
Base-Base interactions energy: -751.845
where: short stacking energy: -310.855
Base-Backbone interact. energy: 2.148
local terms energy: -332.489315
where:
bonds (distance) C4'-P energy: -64.483
bonds (distance) P-C4' energy: -68.557
flat angles C4'-P-C4' energy: -63.627
flat angles P-C4'-P energy: -45.759
tors. eta vs tors. theta energy: -90.063
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: 6, replica: 1
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -950.734953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.734953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.539762 (E_RNA)
where:
Base-Base interactions energy: -647.978
where: short stacking energy: -273.513
Base-Backbone interact. energy: -1.302
local terms energy: -302.260192
where:
bonds (distance) C4'-P energy: -62.520
bonds (distance) P-C4' energy: -55.617
flat angles C4'-P-C4' energy: -73.717
flat angles P-C4'-P energy: -41.878
tors. eta vs tors. theta energy: -68.529
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: 7, replica: 8
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -870.135764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.135764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.933321 (E_RNA)
where:
Base-Base interactions energy: -575.201
where: short stacking energy: -241.941
Base-Backbone interact. energy: -1.366
local terms energy: -294.366679
where:
bonds (distance) C4'-P energy: -60.909
bonds (distance) P-C4' energy: -68.029
flat angles C4'-P-C4' energy: -57.214
flat angles P-C4'-P energy: -41.602
tors. eta vs tors. theta energy: -66.612
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: 8, replica: 3
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -764.358278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.358278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.751305 (E_RNA)
where:
Base-Base interactions energy: -494.069
where: short stacking energy: -204.848
Base-Backbone interact. energy: -1.135
local terms energy: -269.547559
where:
bonds (distance) C4'-P energy: -72.679
bonds (distance) P-C4' energy: -58.425
flat angles C4'-P-C4' energy: -53.736
flat angles P-C4'-P energy: -40.849
tors. eta vs tors. theta energy: -43.858
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: 9, replica: 5
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -798.493633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.493633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.512362 (E_RNA)
where:
Base-Base interactions energy: -536.385
where: short stacking energy: -223.465
Base-Backbone interact. energy: -0.002
local terms energy: -264.125461
where:
bonds (distance) C4'-P energy: -41.048
bonds (distance) P-C4' energy: -67.201
flat angles C4'-P-C4' energy: -64.201
flat angles P-C4'-P energy: -38.727
tors. eta vs tors. theta energy: -52.949
Dist. restrs. and SS energy: 2.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -734.520345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.520345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.952720 (E_RNA)
where:
Base-Base interactions energy: -506.269
where: short stacking energy: -219.082
Base-Backbone interact. energy: 0.935
local terms energy: -229.618969
where:
bonds (distance) C4'-P energy: -49.883
bonds (distance) P-C4' energy: -47.390
flat angles C4'-P-C4' energy: -56.745
flat angles P-C4'-P energy: -28.382
tors. eta vs tors. theta energy: -47.219
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -1235.100467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.100467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.658122 (E_RNA)
where:
Base-Base interactions energy: -861.828
where: short stacking energy: -357.683
Base-Backbone interact. energy: -1.695
local terms energy: -372.134888
where:
bonds (distance) C4'-P energy: -71.295
bonds (distance) P-C4' energy: -65.101
flat angles C4'-P-C4' energy: -82.996
flat angles P-C4'-P energy: -55.112
tors. eta vs tors. theta energy: -97.631
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -1183.613862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.613862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.815717 (E_RNA)
where:
Base-Base interactions energy: -817.158
where: short stacking energy: -336.280
Base-Backbone interact. energy: 0.117
local terms energy: -366.775068
where:
bonds (distance) C4'-P energy: -72.858
bonds (distance) P-C4' energy: -74.394
flat angles C4'-P-C4' energy: -82.970
flat angles P-C4'-P energy: -43.369
tors. eta vs tors. theta energy: -93.184
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -1155.269775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.269775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.921900 (E_RNA)
where:
Base-Base interactions energy: -794.230
where: short stacking energy: -346.827
Base-Backbone interact. energy: -1.893
local terms energy: -359.799399
where:
bonds (distance) C4'-P energy: -59.081
bonds (distance) P-C4' energy: -72.426
flat angles C4'-P-C4' energy: -74.192
flat angles P-C4'-P energy: -53.184
tors. eta vs tors. theta energy: -100.917
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -1121.726865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.726865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.640882 (E_RNA)
where:
Base-Base interactions energy: -790.341
where: short stacking energy: -343.082
Base-Backbone interact. energy: -0.475
local terms energy: -331.824911
where:
bonds (distance) C4'-P energy: -58.641
bonds (distance) P-C4' energy: -64.485
flat angles C4'-P-C4' energy: -72.029
flat angles P-C4'-P energy: -48.834
tors. eta vs tors. theta energy: -87.836
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -1099.127716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.127716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.551577 (E_RNA)
where:
Base-Base interactions energy: -769.052
where: short stacking energy: -339.165
Base-Backbone interact. energy: -1.088
local terms energy: -329.411133
where:
bonds (distance) C4'-P energy: -40.453
bonds (distance) P-C4' energy: -69.569
flat angles C4'-P-C4' energy: -70.463
flat angles P-C4'-P energy: -49.945
tors. eta vs tors. theta energy: -98.981
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -950.663611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.663611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.837959 (E_RNA)
where:
Base-Base interactions energy: -631.005
where: short stacking energy: -272.203
Base-Backbone interact. energy: -0.193
local terms energy: -319.640314
where:
bonds (distance) C4'-P energy: -62.863
bonds (distance) P-C4' energy: -65.608
flat angles C4'-P-C4' energy: -65.699
flat angles P-C4'-P energy: -48.470
tors. eta vs tors. theta energy: -77.001
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -843.204885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.204885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.821941 (E_RNA)
where:
Base-Base interactions energy: -551.355
where: short stacking energy: -245.590
Base-Backbone interact. energy: -1.235
local terms energy: -291.232596
where:
bonds (distance) C4'-P energy: -67.000
bonds (distance) P-C4' energy: -62.287
flat angles C4'-P-C4' energy: -66.501
flat angles P-C4'-P energy: -38.921
tors. eta vs tors. theta energy: -56.523
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: 8, replica: 3
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -781.005840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.005840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.855551 (E_RNA)
where:
Base-Base interactions energy: -527.463
where: short stacking energy: -224.783
Base-Backbone interact. energy: -0.010
local terms energy: -254.382114
where:
bonds (distance) C4'-P energy: -65.879
bonds (distance) P-C4' energy: -54.140
flat angles C4'-P-C4' energy: -61.189
flat angles P-C4'-P energy: -23.456
tors. eta vs tors. theta energy: -49.718
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: 9, replica: 6
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -758.925916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.925916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.642803 (E_RNA)
where:
Base-Base interactions energy: -520.534
where: short stacking energy: -213.584
Base-Backbone interact. energy: 3.375
local terms energy: -242.483874
where:
bonds (distance) C4'-P energy: -48.538
bonds (distance) P-C4' energy: -59.876
flat angles C4'-P-C4' energy: -58.909
flat angles P-C4'-P energy: -34.927
tors. eta vs tors. theta energy: -40.235
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: 10, replica: 5
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -783.447184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.447184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.354537 (E_RNA)
where:
Base-Base interactions energy: -523.710
where: short stacking energy: -223.967
Base-Backbone interact. energy: -0.465
local terms energy: -263.179565
where:
bonds (distance) C4'-P energy: -56.330
bonds (distance) P-C4' energy: -66.113
flat angles C4'-P-C4' energy: -48.548
flat angles P-C4'-P energy: -40.133
tors. eta vs tors. theta energy: -52.055
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: 1, replica: 9
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -1243.330049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.330049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.588182 (E_RNA)
where:
Base-Base interactions energy: -867.076
where: short stacking energy: -341.915
Base-Backbone interact. energy: -1.588
local terms energy: -374.923348
where:
bonds (distance) C4'-P energy: -60.770
bonds (distance) P-C4' energy: -74.315
flat angles C4'-P-C4' energy: -85.690
flat angles P-C4'-P energy: -52.522
tors. eta vs tors. theta energy: -101.627
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: 10
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -1188.049970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.049970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.407459 (E_RNA)
where:
Base-Base interactions energy: -817.278
where: short stacking energy: -327.715
Base-Backbone interact. energy: -1.377
local terms energy: -369.752522
where:
bonds (distance) C4'-P energy: -76.903
bonds (distance) P-C4' energy: -66.986
flat angles C4'-P-C4' energy: -82.055
flat angles P-C4'-P energy: -54.036
tors. eta vs tors. theta energy: -89.773
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -1151.808963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.808963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.900354 (E_RNA)
where:
Base-Base interactions energy: -792.612
where: short stacking energy: -338.995
Base-Backbone interact. energy: -0.174
local terms energy: -359.114865
where:
bonds (distance) C4'-P energy: -67.104
bonds (distance) P-C4' energy: -66.661
flat angles C4'-P-C4' energy: -71.957
flat angles P-C4'-P energy: -56.591
tors. eta vs tors. theta energy: -96.802
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -1136.153933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.153933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.972451 (E_RNA)
where:
Base-Base interactions energy: -803.422
where: short stacking energy: -317.619
Base-Backbone interact. energy: 0.497
local terms energy: -334.047489
where:
bonds (distance) C4'-P energy: -62.388
bonds (distance) P-C4' energy: -62.534
flat angles C4'-P-C4' energy: -76.680
flat angles P-C4'-P energy: -47.514
tors. eta vs tors. theta energy: -84.931
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: 5, replica: 4
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -1122.771138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.771138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.129477 (E_RNA)
where:
Base-Base interactions energy: -791.298
where: short stacking energy: -342.910
Base-Backbone interact. energy: -1.081
local terms energy: -330.749931
where:
bonds (distance) C4'-P energy: -57.160
bonds (distance) P-C4' energy: -64.532
flat angles C4'-P-C4' energy: -70.430
flat angles P-C4'-P energy: -44.427
tors. eta vs tors. theta energy: -94.201
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: 1
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -972.821056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.821056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.743663 (E_RNA)
where:
Base-Base interactions energy: -665.363
where: short stacking energy: -271.387
Base-Backbone interact. energy: -1.731
local terms energy: -306.648710
where:
bonds (distance) C4'-P energy: -54.665
bonds (distance) P-C4' energy: -62.460
flat angles C4'-P-C4' energy: -77.647
flat angles P-C4'-P energy: -43.061
tors. eta vs tors. theta energy: -68.814
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: 8
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -848.260709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.260709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.884560 (E_RNA)
where:
Base-Base interactions energy: -560.305
where: short stacking energy: -233.638
Base-Backbone interact. energy: 1.479
local terms energy: -290.058118
where:
bonds (distance) C4'-P energy: -59.364
bonds (distance) P-C4' energy: -63.390
flat angles C4'-P-C4' energy: -72.956
flat angles P-C4'-P energy: -44.693
tors. eta vs tors. theta energy: -49.655
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: 8, replica: 3
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -798.410613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.410613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.843293 (E_RNA)
where:
Base-Base interactions energy: -532.154
where: short stacking energy: -213.608
Base-Backbone interact. energy: -0.833
local terms energy: -265.855722
where:
bonds (distance) C4'-P energy: -58.497
bonds (distance) P-C4' energy: -56.032
flat angles C4'-P-C4' energy: -60.946
flat angles P-C4'-P energy: -33.367
tors. eta vs tors. theta energy: -57.014
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -763.537460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.537460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.283478 (E_RNA)
where:
Base-Base interactions energy: -512.142
where: short stacking energy: -208.800
Base-Backbone interact. energy: 0.628
local terms energy: -252.769444
where:
bonds (distance) C4'-P energy: -58.560
bonds (distance) P-C4' energy: -43.140
flat angles C4'-P-C4' energy: -58.312
flat angles P-C4'-P energy: -37.616
tors. eta vs tors. theta energy: -55.142
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -728.208485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.208485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.356635 (E_RNA)
where:
Base-Base interactions energy: -500.581
where: short stacking energy: -202.604
Base-Backbone interact. energy: 0.269
local terms energy: -230.044163
where:
bonds (distance) C4'-P energy: -45.663
bonds (distance) P-C4' energy: -52.955
flat angles C4'-P-C4' energy: -49.484
flat angles P-C4'-P energy: -36.440
tors. eta vs tors. theta energy: -45.502
Dist. restrs. and SS energy: 2.148 (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: 10
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -1211.680957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.680957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.478288 (E_RNA)
where:
Base-Base interactions energy: -829.371
where: short stacking energy: -347.404
Base-Backbone interact. energy: -1.488
local terms energy: -381.619228
where:
bonds (distance) C4'-P energy: -77.915
bonds (distance) P-C4' energy: -76.818
flat angles C4'-P-C4' energy: -76.753
flat angles P-C4'-P energy: -49.765
tors. eta vs tors. theta energy: -100.367
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: 2, replica: 9
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -1197.272842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.272842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.129447 (E_RNA)
where:
Base-Base interactions energy: -824.027
where: short stacking energy: -353.040
Base-Backbone interact. energy: -3.180
local terms energy: -370.921932
where:
bonds (distance) C4'-P energy: -70.547
bonds (distance) P-C4' energy: -68.842
flat angles C4'-P-C4' energy: -83.265
flat angles P-C4'-P energy: -47.651
tors. eta vs tors. theta energy: -100.617
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -1128.764659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.764659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.339297 (E_RNA)
where:
Base-Base interactions energy: -785.298
where: short stacking energy: -329.721
Base-Backbone interact. energy: -0.940
local terms energy: -343.101148
where:
bonds (distance) C4'-P energy: -64.864
bonds (distance) P-C4' energy: -65.324
flat angles C4'-P-C4' energy: -73.669
flat angles P-C4'-P energy: -53.721
tors. eta vs tors. theta energy: -85.523
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -1134.487528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.487528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.860791 (E_RNA)
where:
Base-Base interactions energy: -792.619
where: short stacking energy: -338.014
Base-Backbone interact. energy: -1.976
local terms energy: -340.266097
where:
bonds (distance) C4'-P energy: -67.860
bonds (distance) P-C4' energy: -58.644
flat angles C4'-P-C4' energy: -66.581
flat angles P-C4'-P energy: -48.941
tors. eta vs tors. theta energy: -98.240
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -1106.388691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.388691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.825960 (E_RNA)
where:
Base-Base interactions energy: -757.772
where: short stacking energy: -326.817
Base-Backbone interact. energy: -1.105
local terms energy: -347.949507
where:
bonds (distance) C4'-P energy: -56.008
bonds (distance) P-C4' energy: -77.101
flat angles C4'-P-C4' energy: -70.035
flat angles P-C4'-P energy: -51.628
tors. eta vs tors. theta energy: -93.178
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -939.581750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.581750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.287999 (E_RNA)
where:
Base-Base interactions energy: -633.761
where: short stacking energy: -287.414
Base-Backbone interact. energy: -1.692
local terms energy: -304.835242
where:
bonds (distance) C4'-P energy: -58.114
bonds (distance) P-C4' energy: -60.790
flat angles C4'-P-C4' energy: -63.487
flat angles P-C4'-P energy: -40.001
tors. eta vs tors. theta energy: -82.443
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -847.408346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.408346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.341133 (E_RNA)
where:
Base-Base interactions energy: -557.667
where: short stacking energy: -244.422
Base-Backbone interact. energy: -1.928
local terms energy: -288.745971
where:
bonds (distance) C4'-P energy: -60.509
bonds (distance) P-C4' energy: -61.882
flat angles C4'-P-C4' energy: -69.260
flat angles P-C4'-P energy: -33.536
tors. eta vs tors. theta energy: -63.558
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: 8, replica: 3
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -770.723431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.723431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.748359 (E_RNA)
where:
Base-Base interactions energy: -499.040
where: short stacking energy: -218.020
Base-Backbone interact. energy: -3.162
local terms energy: -269.546698
where:
bonds (distance) C4'-P energy: -54.784
bonds (distance) P-C4' energy: -70.733
flat angles C4'-P-C4' energy: -64.785
flat angles P-C4'-P energy: -37.533
tors. eta vs tors. theta energy: -41.712
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: 9, replica: 5
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -790.775430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.775430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.072256 (E_RNA)
where:
Base-Base interactions energy: -525.788
where: short stacking energy: -224.382
Base-Backbone interact. energy: 1.370
local terms energy: -267.654143
where:
bonds (distance) C4'-P energy: -60.096
bonds (distance) P-C4' energy: -68.271
flat angles C4'-P-C4' energy: -50.189
flat angles P-C4'-P energy: -41.627
tors. eta vs tors. theta energy: -47.470
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -717.134776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.134776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.114611 (E_RNA)
where:
Base-Base interactions energy: -466.526
where: short stacking energy: -179.608
Base-Backbone interact. energy: -0.099
local terms energy: -251.489526
where:
bonds (distance) C4'-P energy: -58.577
bonds (distance) P-C4' energy: -62.766
flat angles C4'-P-C4' energy: -50.829
flat angles P-C4'-P energy: -40.693
tors. eta vs tors. theta energy: -38.624
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: 1, replica: 10
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -1219.735252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.735252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.831269 (E_RNA)
where:
Base-Base interactions energy: -842.892
where: short stacking energy: -350.670
Base-Backbone interact. energy: 4.872
local terms energy: -381.811497
where:
bonds (distance) C4'-P energy: -73.208
bonds (distance) P-C4' energy: -74.552
flat angles C4'-P-C4' energy: -78.419
flat angles P-C4'-P energy: -58.783
tors. eta vs tors. theta energy: -96.850
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -1187.128229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.128229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.409409 (E_RNA)
where:
Base-Base interactions energy: -836.925
where: short stacking energy: -347.245
Base-Backbone interact. energy: -1.883
local terms energy: -348.601885
where:
bonds (distance) C4'-P energy: -54.810
bonds (distance) P-C4' energy: -71.901
flat angles C4'-P-C4' energy: -73.969
flat angles P-C4'-P energy: -59.769
tors. eta vs tors. theta energy: -88.153
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -1160.963607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.963607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.827451 (E_RNA)
where:
Base-Base interactions energy: -791.345
where: short stacking energy: -325.259
Base-Backbone interact. energy: -1.056
local terms energy: -370.426953
where:
bonds (distance) C4'-P energy: -65.486
bonds (distance) P-C4' energy: -71.366
flat angles C4'-P-C4' energy: -80.816
flat angles P-C4'-P energy: -55.495
tors. eta vs tors. theta energy: -97.264
Dist. restrs. and SS energy: 1.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -1110.196235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.196235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.780108 (E_RNA)
where:
Base-Base interactions energy: -774.213
where: short stacking energy: -338.975
Base-Backbone interact. energy: -1.524
local terms energy: -335.042229
where:
bonds (distance) C4'-P energy: -60.240
bonds (distance) P-C4' energy: -63.798
flat angles C4'-P-C4' energy: -71.457
flat angles P-C4'-P energy: -48.143
tors. eta vs tors. theta energy: -91.405
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -1113.778722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.778722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.954571 (E_RNA)
where:
Base-Base interactions energy: -761.729
where: short stacking energy: -326.191
Base-Backbone interact. energy: -1.454
local terms energy: -350.771991
where:
bonds (distance) C4'-P energy: -66.525
bonds (distance) P-C4' energy: -77.187
flat angles C4'-P-C4' energy: -68.737
flat angles P-C4'-P energy: -42.045
tors. eta vs tors. theta energy: -96.277
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -880.490140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.490140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.381208 (E_RNA)
where:
Base-Base interactions energy: -584.568
where: short stacking energy: -259.008
Base-Backbone interact. energy: -0.640
local terms energy: -296.173321
where:
bonds (distance) C4'-P energy: -60.501
bonds (distance) P-C4' energy: -66.495
flat angles C4'-P-C4' energy: -61.155
flat angles P-C4'-P energy: -38.485
tors. eta vs tors. theta energy: -69.537
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: 1
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -943.507649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.507649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.255248 (E_RNA)
where:
Base-Base interactions energy: -627.059
where: short stacking energy: -262.001
Base-Backbone interact. energy: -2.235
local terms energy: -314.960499
where:
bonds (distance) C4'-P energy: -63.998
bonds (distance) P-C4' energy: -67.995
flat angles C4'-P-C4' energy: -65.558
flat angles P-C4'-P energy: -45.529
tors. eta vs tors. theta energy: -71.880
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: 8, replica: 5
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -851.477786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.477786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.044713 (E_RNA)
where:
Base-Base interactions energy: -564.138
where: short stacking energy: -246.391
Base-Backbone interact. energy: 1.585
local terms energy: -289.491222
where:
bonds (distance) C4'-P energy: -66.976
bonds (distance) P-C4' energy: -60.421
flat angles C4'-P-C4' energy: -63.965
flat angles P-C4'-P energy: -31.807
tors. eta vs tors. theta energy: -66.322
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: 9, replica: 3
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -746.752741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.752741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.989464 (E_RNA)
where:
Base-Base interactions energy: -501.884
where: short stacking energy: -203.902
Base-Backbone interact. energy: -1.451
local terms energy: -244.654302
where:
bonds (distance) C4'-P energy: -54.215
bonds (distance) P-C4' energy: -57.975
flat angles C4'-P-C4' energy: -53.398
flat angles P-C4'-P energy: -37.789
tors. eta vs tors. theta energy: -41.277
Dist. restrs. and SS energy: 1.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -744.300188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.300188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.591111 (E_RNA)
where:
Base-Base interactions energy: -499.295
where: short stacking energy: -205.930
Base-Backbone interact. energy: 0.585
local terms energy: -246.881676
where:
bonds (distance) C4'-P energy: -49.127
bonds (distance) P-C4' energy: -50.649
flat angles C4'-P-C4' energy: -58.250
flat angles P-C4'-P energy: -39.368
tors. eta vs tors. theta energy: -49.488
Dist. restrs. and SS energy: 1.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -1223.958064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.958064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.495663 (E_RNA)
where:
Base-Base interactions energy: -859.810
where: short stacking energy: -356.871
Base-Backbone interact. energy: -0.303
local terms energy: -364.382075
where:
bonds (distance) C4'-P energy: -64.334
bonds (distance) P-C4' energy: -71.197
flat angles C4'-P-C4' energy: -75.940
flat angles P-C4'-P energy: -54.894
tors. eta vs tors. theta energy: -98.018
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: 2
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -1184.431087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.431087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.738588 (E_RNA)
where:
Base-Base interactions energy: -824.714
where: short stacking energy: -331.916
Base-Backbone interact. energy: -2.081
local terms energy: -357.943542
where:
bonds (distance) C4'-P energy: -74.207
bonds (distance) P-C4' energy: -63.478
flat angles C4'-P-C4' energy: -83.809
flat angles P-C4'-P energy: -45.180
tors. eta vs tors. theta energy: -91.271
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: 9
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -1194.098170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.098170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.138542 (E_RNA)
where:
Base-Base interactions energy: -837.806
where: short stacking energy: -328.425
Base-Backbone interact. energy: -1.437
local terms energy: -355.895725
where:
bonds (distance) C4'-P energy: -65.486
bonds (distance) P-C4' energy: -64.426
flat angles C4'-P-C4' energy: -70.064
flat angles P-C4'-P energy: -55.546
tors. eta vs tors. theta energy: -100.374
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: 4, replica: 7
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -1123.816788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.816788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.907935 (E_RNA)
where:
Base-Base interactions energy: -774.513
where: short stacking energy: -341.403
Base-Backbone interact. energy: -0.294
local terms energy: -350.101244
where:
bonds (distance) C4'-P energy: -62.391
bonds (distance) P-C4' energy: -67.173
flat angles C4'-P-C4' energy: -77.811
flat angles P-C4'-P energy: -43.629
tors. eta vs tors. theta energy: -99.097
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: 4
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -1112.608115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.608115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.486406 (E_RNA)
where:
Base-Base interactions energy: -774.732
where: short stacking energy: -312.429
Base-Backbone interact. energy: -1.137
local terms energy: -337.617896
where:
bonds (distance) C4'-P energy: -63.057
bonds (distance) P-C4' energy: -57.611
flat angles C4'-P-C4' energy: -74.515
flat angles P-C4'-P energy: -48.741
tors. eta vs tors. theta energy: -93.694
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: 6, replica: 8
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -896.245978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.245978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.297813 (E_RNA)
where:
Base-Base interactions energy: -575.784
where: short stacking energy: -249.663
Base-Backbone interact. energy: 0.985
local terms energy: -322.498523
where:
bonds (distance) C4'-P energy: -75.727
bonds (distance) P-C4' energy: -61.123
flat angles C4'-P-C4' energy: -70.658
flat angles P-C4'-P energy: -47.453
tors. eta vs tors. theta energy: -67.537
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -948.740234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.740234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.249948 (E_RNA)
where:
Base-Base interactions energy: -651.032
where: short stacking energy: -283.275
Base-Backbone interact. energy: 1.536
local terms energy: -299.754593
where:
bonds (distance) C4'-P energy: -66.498
bonds (distance) P-C4' energy: -58.431
flat angles C4'-P-C4' energy: -49.897
flat angles P-C4'-P energy: -50.706
tors. eta vs tors. theta energy: -74.222
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -810.785690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.785690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.548059 (E_RNA)
where:
Base-Base interactions energy: -545.774
where: short stacking energy: -228.611
Base-Backbone interact. energy: 0.463
local terms energy: -266.236583
where:
bonds (distance) C4'-P energy: -53.182
bonds (distance) P-C4' energy: -59.468
flat angles C4'-P-C4' energy: -60.730
flat angles P-C4'-P energy: -34.857
tors. eta vs tors. theta energy: -58.000
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: 9, replica: 3
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -776.469722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.469722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.071565 (E_RNA)
where:
Base-Base interactions energy: -521.126
where: short stacking energy: -243.917
Base-Backbone interact. energy: -0.947
local terms energy: -255.998588
where:
bonds (distance) C4'-P energy: -47.541
bonds (distance) P-C4' energy: -58.685
flat angles C4'-P-C4' energy: -58.781
flat angles P-C4'-P energy: -31.476
tors. eta vs tors. theta energy: -59.516
Dist. restrs. and SS energy: 1.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -758.408677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.408677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.401980 (E_RNA)
where:
Base-Base interactions energy: -515.643
where: short stacking energy: -209.968
Base-Backbone interact. energy: -0.561
local terms energy: -243.198204
where:
bonds (distance) C4'-P energy: -47.641
bonds (distance) P-C4' energy: -59.776
flat angles C4'-P-C4' energy: -61.262
flat angles P-C4'-P energy: -32.061
tors. eta vs tors. theta energy: -42.459
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: 1, replica: 10
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -1225.130642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.130642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.287871 (E_RNA)
where:
Base-Base interactions energy: -846.843
where: short stacking energy: -367.483
Base-Backbone interact. energy: 0.080
local terms energy: -378.524664
where:
bonds (distance) C4'-P energy: -71.235
bonds (distance) P-C4' energy: -73.206
flat angles C4'-P-C4' energy: -76.067
flat angles P-C4'-P energy: -60.974
tors. eta vs tors. theta energy: -97.043
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -1218.832554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.832554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.202811 (E_RNA)
where:
Base-Base interactions energy: -852.483
where: short stacking energy: -335.562
Base-Backbone interact. energy: -1.393
local terms energy: -367.326488
where:
bonds (distance) C4'-P energy: -63.586
bonds (distance) P-C4' energy: -75.664
flat angles C4'-P-C4' energy: -76.181
flat angles P-C4'-P energy: -48.262
tors. eta vs tors. theta energy: -103.633
Dist. restrs. and SS energy: 2.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -1169.929703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.929703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.722416 (E_RNA)
where:
Base-Base interactions energy: -814.759
where: short stacking energy: -331.216
Base-Backbone interact. energy: -0.298
local terms energy: -355.665301
where:
bonds (distance) C4'-P energy: -62.254
bonds (distance) P-C4' energy: -67.636
flat angles C4'-P-C4' energy: -83.816
flat angles P-C4'-P energy: -51.109
tors. eta vs tors. theta energy: -90.850
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -1106.431983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.431983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.528958 (E_RNA)
where:
Base-Base interactions energy: -779.983
where: short stacking energy: -344.381
Base-Backbone interact. energy: -0.237
local terms energy: -327.308276
where:
bonds (distance) C4'-P energy: -59.555
bonds (distance) P-C4' energy: -61.051
flat angles C4'-P-C4' energy: -64.878
flat angles P-C4'-P energy: -42.896
tors. eta vs tors. theta energy: -98.929
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: 5, replica: 4
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -1099.534658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.534658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.959620 (E_RNA)
where:
Base-Base interactions energy: -763.259
where: short stacking energy: -323.963
Base-Backbone interact. energy: -1.005
local terms energy: -335.695166
where:
bonds (distance) C4'-P energy: -63.458
bonds (distance) P-C4' energy: -62.007
flat angles C4'-P-C4' energy: -73.198
flat angles P-C4'-P energy: -46.295
tors. eta vs tors. theta energy: -90.737
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -961.438309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.438309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.180913 (E_RNA)
where:
Base-Base interactions energy: -644.382
where: short stacking energy: -272.909
Base-Backbone interact. energy: -0.664
local terms energy: -317.134053
where:
bonds (distance) C4'-P energy: -62.804
bonds (distance) P-C4' energy: -67.163
flat angles C4'-P-C4' energy: -65.297
flat angles P-C4'-P energy: -43.441
tors. eta vs tors. theta energy: -78.429
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: 8
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -919.096104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.096104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.912053 (E_RNA)
where:
Base-Base interactions energy: -616.937
where: short stacking energy: -282.308
Base-Backbone interact. energy: 1.442
local terms energy: -304.417499
where:
bonds (distance) C4'-P energy: -64.287
bonds (distance) P-C4' energy: -55.637
flat angles C4'-P-C4' energy: -72.021
flat angles P-C4'-P energy: -38.532
tors. eta vs tors. theta energy: -73.941
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -847.550225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.550225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.149699 (E_RNA)
where:
Base-Base interactions energy: -568.809
where: short stacking energy: -252.491
Base-Backbone interact. energy: 0.234
local terms energy: -279.574659
where:
bonds (distance) C4'-P energy: -52.692
bonds (distance) P-C4' energy: -56.805
flat angles C4'-P-C4' energy: -60.194
flat angles P-C4'-P energy: -46.881
tors. eta vs tors. theta energy: -63.003
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: 9, replica: 5
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -783.386484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.386484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.015870 (E_RNA)
where:
Base-Base interactions energy: -527.151
where: short stacking energy: -204.982
Base-Backbone interact. energy: -1.666
local terms energy: -256.198337
where:
bonds (distance) C4'-P energy: -58.053
bonds (distance) P-C4' energy: -65.295
flat angles C4'-P-C4' energy: -59.106
flat angles P-C4'-P energy: -31.429
tors. eta vs tors. theta energy: -42.316
Dist. restrs. and SS energy: 1.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -726.001217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.001217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.052977 (E_RNA)
where:
Base-Base interactions energy: -469.056
where: short stacking energy: -218.589
Base-Backbone interact. energy: -0.664
local terms energy: -258.333205
where:
bonds (distance) C4'-P energy: -48.479
bonds (distance) P-C4' energy: -53.333
flat angles C4'-P-C4' energy: -63.249
flat angles P-C4'-P energy: -42.015
tors. eta vs tors. theta energy: -51.258
Dist. restrs. and SS energy: 2.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -1225.972178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.972178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.965021 (E_RNA)
where:
Base-Base interactions energy: -856.088
where: short stacking energy: -357.549
Base-Backbone interact. energy: -1.713
local terms energy: -370.164268
where:
bonds (distance) C4'-P energy: -62.334
bonds (distance) P-C4' energy: -71.622
flat angles C4'-P-C4' energy: -84.898
flat angles P-C4'-P energy: -51.182
tors. eta vs tors. theta energy: -100.129
Dist. restrs. and SS energy: 1.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -1213.353766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.353766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.542558 (E_RNA)
where:
Base-Base interactions energy: -858.365
where: short stacking energy: -336.666
Base-Backbone interact. energy: -0.854
local terms energy: -354.323878
where:
bonds (distance) C4'-P energy: -69.464
bonds (distance) P-C4' energy: -68.106
flat angles C4'-P-C4' energy: -74.322
flat angles P-C4'-P energy: -44.899
tors. eta vs tors. theta energy: -97.532
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -1114.562341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.562341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.336345 (E_RNA)
where:
Base-Base interactions energy: -761.175
where: short stacking energy: -327.654
Base-Backbone interact. energy: -0.496
local terms energy: -353.664744
where:
bonds (distance) C4'-P energy: -73.168
bonds (distance) P-C4' energy: -61.612
flat angles C4'-P-C4' energy: -75.017
flat angles P-C4'-P energy: -51.871
tors. eta vs tors. theta energy: -91.996
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: 4, replica: 2
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -1121.789347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.789347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.299914 (E_RNA)
where:
Base-Base interactions energy: -784.492
where: short stacking energy: -323.286
Base-Backbone interact. energy: -0.940
local terms energy: -336.868092
where:
bonds (distance) C4'-P energy: -65.004
bonds (distance) P-C4' energy: -68.230
flat angles C4'-P-C4' energy: -81.089
flat angles P-C4'-P energy: -33.256
tors. eta vs tors. theta energy: -89.289
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: 4
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -1094.304368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.304368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.706438 (E_RNA)
where:
Base-Base interactions energy: -771.040
where: short stacking energy: -330.828
Base-Backbone interact. energy: 0.997
local terms energy: -324.664295
where:
bonds (distance) C4'-P energy: -66.955
bonds (distance) P-C4' energy: -54.678
flat angles C4'-P-C4' energy: -70.949
flat angles P-C4'-P energy: -37.245
tors. eta vs tors. theta energy: -94.837
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -901.653591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.653591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.307371 (E_RNA)
where:
Base-Base interactions energy: -599.481
where: short stacking energy: -257.262
Base-Backbone interact. energy: -1.148
local terms energy: -301.678923
where:
bonds (distance) C4'-P energy: -60.113
bonds (distance) P-C4' energy: -74.491
flat angles C4'-P-C4' energy: -56.245
flat angles P-C4'-P energy: -39.892
tors. eta vs tors. theta energy: -70.937
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: 8
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -858.494384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.494384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.281804 (E_RNA)
where:
Base-Base interactions energy: -559.169
where: short stacking energy: -235.570
Base-Backbone interact. energy: 0.042
local terms energy: -300.154428
where:
bonds (distance) C4'-P energy: -65.324
bonds (distance) P-C4' energy: -58.607
flat angles C4'-P-C4' energy: -63.694
flat angles P-C4'-P energy: -45.683
tors. eta vs tors. theta energy: -66.847
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: 8, replica: 3
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -811.365567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.365567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.516794 (E_RNA)
where:
Base-Base interactions energy: -544.877
where: short stacking energy: -232.166
Base-Backbone interact. energy: -0.500
local terms energy: -267.140312
where:
bonds (distance) C4'-P energy: -41.891
bonds (distance) P-C4' energy: -60.984
flat angles C4'-P-C4' energy: -64.545
flat angles P-C4'-P energy: -36.530
tors. eta vs tors. theta energy: -63.191
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: 9, replica: 6
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -802.113673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.113673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.861303 (E_RNA)
where:
Base-Base interactions energy: -539.439
where: short stacking energy: -247.987
Base-Backbone interact. energy: 0.218
local terms energy: -263.640692
where:
bonds (distance) C4'-P energy: -42.253
bonds (distance) P-C4' energy: -56.718
flat angles C4'-P-C4' energy: -61.243
flat angles P-C4'-P energy: -41.774
tors. eta vs tors. theta energy: -61.653
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -747.581650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.581650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.417809 (E_RNA)
where:
Base-Base interactions energy: -519.233
where: short stacking energy: -214.513
Base-Backbone interact. energy: -1.330
local terms energy: -227.854743
where:
bonds (distance) C4'-P energy: -64.952
bonds (distance) P-C4' energy: -45.900
flat angles C4'-P-C4' energy: -50.633
flat angles P-C4'-P energy: -27.239
tors. eta vs tors. theta energy: -39.131
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -1225.038126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.038126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.914212 (E_RNA)
where:
Base-Base interactions energy: -851.210
where: short stacking energy: -363.398
Base-Backbone interact. energy: -2.720
local terms energy: -371.985161
where:
bonds (distance) C4'-P energy: -69.388
bonds (distance) P-C4' energy: -64.480
flat angles C4'-P-C4' energy: -72.785
flat angles P-C4'-P energy: -55.522
tors. eta vs tors. theta energy: -109.811
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: 2, replica: 10
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -1213.106469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.106469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.566664 (E_RNA)
where:
Base-Base interactions energy: -857.007
where: short stacking energy: -362.334
Base-Backbone interact. energy: -0.548
local terms energy: -356.010869
where:
bonds (distance) C4'-P energy: -61.899
bonds (distance) P-C4' energy: -70.979
flat angles C4'-P-C4' energy: -80.550
flat angles P-C4'-P energy: -46.699
tors. eta vs tors. theta energy: -95.884
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: 7
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -1139.459822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.459822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.046575 (E_RNA)
where:
Base-Base interactions energy: -804.839
where: short stacking energy: -357.280
Base-Backbone interact. energy: 1.449
local terms energy: -337.656624
where:
bonds (distance) C4'-P energy: -57.960
bonds (distance) P-C4' energy: -60.682
flat angles C4'-P-C4' energy: -75.371
flat angles P-C4'-P energy: -43.493
tors. eta vs tors. theta energy: -100.151
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: 4, replica: 2
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -1136.988422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.988422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.252817 (E_RNA)
where:
Base-Base interactions energy: -791.519
where: short stacking energy: -334.853
Base-Backbone interact. energy: 0.306
local terms energy: -346.039716
where:
bonds (distance) C4'-P energy: -61.905
bonds (distance) P-C4' energy: -69.161
flat angles C4'-P-C4' energy: -75.363
flat angles P-C4'-P energy: -52.501
tors. eta vs tors. theta energy: -87.110
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -1087.364380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.364380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.760867 (E_RNA)
where:
Base-Base interactions energy: -765.884
where: short stacking energy: -326.528
Base-Backbone interact. energy: -0.127
local terms energy: -321.749415
where:
bonds (distance) C4'-P energy: -59.411
bonds (distance) P-C4' energy: -51.294
flat angles C4'-P-C4' energy: -70.686
flat angles P-C4'-P energy: -52.227
tors. eta vs tors. theta energy: -88.131
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -936.245867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.245867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.830824 (E_RNA)
where:
Base-Base interactions energy: -621.493
where: short stacking energy: -278.579
Base-Backbone interact. energy: 0.060
local terms energy: -315.398689
where:
bonds (distance) C4'-P energy: -62.436
bonds (distance) P-C4' energy: -64.096
flat angles C4'-P-C4' energy: -68.347
flat angles P-C4'-P energy: -48.883
tors. eta vs tors. theta energy: -71.637
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -857.611287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.611287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.766644 (E_RNA)
where:
Base-Base interactions energy: -592.194
where: short stacking energy: -261.331
Base-Backbone interact. energy: -0.229
local terms energy: -266.344042
where:
bonds (distance) C4'-P energy: -55.174
bonds (distance) P-C4' energy: -52.726
flat angles C4'-P-C4' energy: -70.688
flat angles P-C4'-P energy: -32.854
tors. eta vs tors. theta energy: -54.903
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: 8, replica: 3
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -834.536822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.536822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.857918 (E_RNA)
where:
Base-Base interactions energy: -571.080
where: short stacking energy: -238.423
Base-Backbone interact. energy: -1.167
local terms energy: -262.610810
where:
bonds (distance) C4'-P energy: -46.369
bonds (distance) P-C4' energy: -64.046
flat angles C4'-P-C4' energy: -58.771
flat angles P-C4'-P energy: -38.186
tors. eta vs tors. theta energy: -55.239
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -814.863782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.863782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.350905 (E_RNA)
where:
Base-Base interactions energy: -545.391
where: short stacking energy: -219.558
Base-Backbone interact. energy: 0.711
local terms energy: -270.671225
where:
bonds (distance) C4'-P energy: -56.865
bonds (distance) P-C4' energy: -61.494
flat angles C4'-P-C4' energy: -61.199
flat angles P-C4'-P energy: -44.847
tors. eta vs tors. theta energy: -46.267
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -712.276084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.276084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.123919 (E_RNA)
where:
Base-Base interactions energy: -483.616
where: short stacking energy: -201.316
Base-Backbone interact. energy: -1.467
local terms energy: -229.040464
where:
bonds (distance) C4'-P energy: -60.219
bonds (distance) P-C4' energy: -45.913
flat angles C4'-P-C4' energy: -53.989
flat angles P-C4'-P energy: -33.151
tors. eta vs tors. theta energy: -35.768
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -1224.230012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.230012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.908471 (E_RNA)
where:
Base-Base interactions energy: -850.573
where: short stacking energy: -348.558
Base-Backbone interact. energy: 0.923
local terms energy: -375.258677
where:
bonds (distance) C4'-P energy: -64.676
bonds (distance) P-C4' energy: -77.784
flat angles C4'-P-C4' energy: -78.136
flat angles P-C4'-P energy: -56.294
tors. eta vs tors. theta energy: -98.368
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: 2, replica: 9
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -1188.931590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.931590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.259495 (E_RNA)
where:
Base-Base interactions energy: -803.418
where: short stacking energy: -350.220
Base-Backbone interact. energy: -1.248
local terms energy: -384.592776
where:
bonds (distance) C4'-P energy: -70.551
bonds (distance) P-C4' energy: -77.239
flat angles C4'-P-C4' energy: -80.259
flat angles P-C4'-P energy: -51.203
tors. eta vs tors. theta energy: -105.340
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: 2
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -1173.004218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.004218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.676207 (E_RNA)
where:
Base-Base interactions energy: -815.648
where: short stacking energy: -335.422
Base-Backbone interact. energy: -2.262
local terms energy: -355.765746
where:
bonds (distance) C4'-P energy: -65.669
bonds (distance) P-C4' energy: -66.116
flat angles C4'-P-C4' energy: -76.856
flat angles P-C4'-P energy: -51.294
tors. eta vs tors. theta energy: -95.832
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: 4, replica: 7
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -1114.566875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.566875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.785687 (E_RNA)
where:
Base-Base interactions energy: -773.224
where: short stacking energy: -329.810
Base-Backbone interact. energy: -1.580
local terms energy: -339.982297
where:
bonds (distance) C4'-P energy: -68.165
bonds (distance) P-C4' energy: -62.116
flat angles C4'-P-C4' energy: -74.015
flat angles P-C4'-P energy: -44.179
tors. eta vs tors. theta energy: -91.507
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -1127.574992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.574992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.854935 (E_RNA)
where:
Base-Base interactions energy: -782.763
where: short stacking energy: -342.588
Base-Backbone interact. energy: -1.480
local terms energy: -344.611421
where:
bonds (distance) C4'-P energy: -52.800
bonds (distance) P-C4' energy: -71.911
flat angles C4'-P-C4' energy: -77.322
flat angles P-C4'-P energy: -40.089
tors. eta vs tors. theta energy: -102.490
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: 8
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -904.727082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.727082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.172653 (E_RNA)
where:
Base-Base interactions energy: -626.335
where: short stacking energy: -281.203
Base-Backbone interact. energy: 1.909
local terms energy: -280.746290
where:
bonds (distance) C4'-P energy: -49.046
bonds (distance) P-C4' energy: -65.399
flat angles C4'-P-C4' energy: -55.883
flat angles P-C4'-P energy: -40.477
tors. eta vs tors. theta energy: -69.941
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: 7, replica: 1
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -890.173685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.173685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.771496 (E_RNA)
where:
Base-Base interactions energy: -581.300
where: short stacking energy: -251.297
Base-Backbone interact. energy: -2.258
local terms energy: -308.213956
where:
bonds (distance) C4'-P energy: -57.977
bonds (distance) P-C4' energy: -71.446
flat angles C4'-P-C4' energy: -67.520
flat angles P-C4'-P energy: -39.871
tors. eta vs tors. theta energy: -71.399
Dist. restrs. and SS energy: 1.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -827.334140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.334140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.044524 (E_RNA)
where:
Base-Base interactions energy: -547.750
where: short stacking energy: -227.756
Base-Backbone interact. energy: -0.887
local terms energy: -279.407533
where:
bonds (distance) C4'-P energy: -61.654
bonds (distance) P-C4' energy: -56.439
flat angles C4'-P-C4' energy: -55.909
flat angles P-C4'-P energy: -38.038
tors. eta vs tors. theta energy: -67.368
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: 9, replica: 5
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -755.706245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.706245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.467143 (E_RNA)
where:
Base-Base interactions energy: -520.119
where: short stacking energy: -190.910
Base-Backbone interact. energy: -1.270
local terms energy: -235.077838
where:
bonds (distance) C4'-P energy: -52.039
bonds (distance) P-C4' energy: -53.392
flat angles C4'-P-C4' energy: -61.999
flat angles P-C4'-P energy: -34.493
tors. eta vs tors. theta energy: -33.155
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -752.245647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.245647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.911526 (E_RNA)
where:
Base-Base interactions energy: -508.832
where: short stacking energy: -207.537
Base-Backbone interact. energy: -1.654
local terms energy: -242.425214
where:
bonds (distance) C4'-P energy: -44.001
bonds (distance) P-C4' energy: -67.052
flat angles C4'-P-C4' energy: -42.524
flat angles P-C4'-P energy: -39.168
tors. eta vs tors. theta energy: -49.679
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: 1, replica: 10
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -1202.445308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.445308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.673490 (E_RNA)
where:
Base-Base interactions energy: -850.029
where: short stacking energy: -342.541
Base-Backbone interact. energy: 0.851
local terms energy: -353.495711
where:
bonds (distance) C4'-P energy: -65.111
bonds (distance) P-C4' energy: -72.815
flat angles C4'-P-C4' energy: -77.964
flat angles P-C4'-P energy: -48.974
tors. eta vs tors. theta energy: -88.632
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -1200.177776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.177776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.217593 (E_RNA)
where:
Base-Base interactions energy: -827.439
where: short stacking energy: -348.441
Base-Backbone interact. energy: 0.833
local terms energy: -374.611778
where:
bonds (distance) C4'-P energy: -76.071
bonds (distance) P-C4' energy: -71.246
flat angles C4'-P-C4' energy: -73.567
flat angles P-C4'-P energy: -52.990
tors. eta vs tors. theta energy: -100.738
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -1147.534123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.534123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.134291 (E_RNA)
where:
Base-Base interactions energy: -805.711
where: short stacking energy: -326.169
Base-Backbone interact. energy: -0.325
local terms energy: -342.098180
where:
bonds (distance) C4'-P energy: -62.355
bonds (distance) P-C4' energy: -59.301
flat angles C4'-P-C4' energy: -82.859
flat angles P-C4'-P energy: -48.611
tors. eta vs tors. theta energy: -88.973
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: 7
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -1109.334671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.334671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.949157 (E_RNA)
where:
Base-Base interactions energy: -768.099
where: short stacking energy: -328.203
Base-Backbone interact. energy: -0.763
local terms energy: -341.086519
where:
bonds (distance) C4'-P energy: -53.766
bonds (distance) P-C4' energy: -71.469
flat angles C4'-P-C4' energy: -80.654
flat angles P-C4'-P energy: -48.415
tors. eta vs tors. theta energy: -86.782
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: 5, replica: 4
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -1113.467180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.467180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.031024 (E_RNA)
where:
Base-Base interactions energy: -769.414
where: short stacking energy: -328.192
Base-Backbone interact. energy: -1.090
local terms energy: -343.526367
where:
bonds (distance) C4'-P energy: -63.834
bonds (distance) P-C4' energy: -58.930
flat angles C4'-P-C4' energy: -73.056
flat angles P-C4'-P energy: -48.814
tors. eta vs tors. theta energy: -98.892
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: 6, replica: 8
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -875.735111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.735111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.048106 (E_RNA)
where:
Base-Base interactions energy: -574.994
where: short stacking energy: -262.193
Base-Backbone interact. energy: -0.904
local terms energy: -301.150313
where:
bonds (distance) C4'-P energy: -61.010
bonds (distance) P-C4' energy: -56.231
flat angles C4'-P-C4' energy: -70.203
flat angles P-C4'-P energy: -50.202
tors. eta vs tors. theta energy: -63.505
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -914.656106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.656106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.524373 (E_RNA)
where:
Base-Base interactions energy: -609.687
where: short stacking energy: -270.556
Base-Backbone interact. energy: -1.205
local terms energy: -305.632441
where:
bonds (distance) C4'-P energy: -53.410
bonds (distance) P-C4' energy: -63.844
flat angles C4'-P-C4' energy: -64.969
flat angles P-C4'-P energy: -52.129
tors. eta vs tors. theta energy: -71.280
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: 3
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -823.184434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.184434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.352500 (E_RNA)
where:
Base-Base interactions energy: -561.276
where: short stacking energy: -233.901
Base-Backbone interact. energy: 2.036
local terms energy: -265.112157
where:
bonds (distance) C4'-P energy: -59.120
bonds (distance) P-C4' energy: -54.207
flat angles C4'-P-C4' energy: -59.739
flat angles P-C4'-P energy: -40.262
tors. eta vs tors. theta energy: -51.784
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -775.183929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.183929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.215722 (E_RNA)
where:
Base-Base interactions energy: -509.766
where: short stacking energy: -215.086
Base-Backbone interact. energy: 1.395
local terms energy: -267.845070
where:
bonds (distance) C4'-P energy: -60.941
bonds (distance) P-C4' energy: -61.661
flat angles C4'-P-C4' energy: -52.577
flat angles P-C4'-P energy: -36.284
tors. eta vs tors. theta energy: -56.382
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: 10, replica: 6
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -755.739832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.739832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.565144 (E_RNA)
where:
Base-Base interactions energy: -502.923
where: short stacking energy: -205.024
Base-Backbone interact. energy: 1.246
local terms energy: -254.887793
where:
bonds (distance) C4'-P energy: -61.870
bonds (distance) P-C4' energy: -60.605
flat angles C4'-P-C4' energy: -56.953
flat angles P-C4'-P energy: -34.136
tors. eta vs tors. theta energy: -41.323
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -1237.271337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.271337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.288992 (E_RNA)
where:
Base-Base interactions energy: -842.359
where: short stacking energy: -353.957
Base-Backbone interact. energy: -2.559
local terms energy: -394.370959
where:
bonds (distance) C4'-P energy: -66.992
bonds (distance) P-C4' energy: -79.211
flat angles C4'-P-C4' energy: -85.007
flat angles P-C4'-P energy: -51.223
tors. eta vs tors. theta energy: -111.938
Dist. restrs. and SS energy: 2.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -1197.526592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.526592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.755378 (E_RNA)
where:
Base-Base interactions energy: -847.352
where: short stacking energy: -355.702
Base-Backbone interact. energy: 0.180
local terms energy: -350.583646
where:
bonds (distance) C4'-P energy: -66.326
bonds (distance) P-C4' energy: -70.244
flat angles C4'-P-C4' energy: -72.661
flat angles P-C4'-P energy: -45.400
tors. eta vs tors. theta energy: -95.952
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -1165.774371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.774371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.116060 (E_RNA)
where:
Base-Base interactions energy: -818.006
where: short stacking energy: -331.614
Base-Backbone interact. energy: 0.495
local terms energy: -348.605404
where:
bonds (distance) C4'-P energy: -63.654
bonds (distance) P-C4' energy: -66.114
flat angles C4'-P-C4' energy: -79.185
flat angles P-C4'-P energy: -45.113
tors. eta vs tors. theta energy: -94.539
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -1090.165894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.165894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.867805 (E_RNA)
where:
Base-Base interactions energy: -752.707
where: short stacking energy: -317.315
Base-Backbone interact. energy: -0.962
local terms energy: -337.198688
where:
bonds (distance) C4'-P energy: -62.844
bonds (distance) P-C4' energy: -63.491
flat angles C4'-P-C4' energy: -74.028
flat angles P-C4'-P energy: -44.299
tors. eta vs tors. theta energy: -92.537
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: 5, replica: 4
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -1086.283488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.283488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.593174 (E_RNA)
where:
Base-Base interactions energy: -756.498
where: short stacking energy: -315.269
Base-Backbone interact. energy: -1.132
local terms energy: -328.963467
where:
bonds (distance) C4'-P energy: -57.463
bonds (distance) P-C4' energy: -63.298
flat angles C4'-P-C4' energy: -73.260
flat angles P-C4'-P energy: -49.606
tors. eta vs tors. theta energy: -85.338
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -885.077877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.077877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.781561 (E_RNA)
where:
Base-Base interactions energy: -590.408
where: short stacking energy: -284.411
Base-Backbone interact. energy: -0.790
local terms energy: -294.584056
where:
bonds (distance) C4'-P energy: -49.248
bonds (distance) P-C4' energy: -60.811
flat angles C4'-P-C4' energy: -74.102
flat angles P-C4'-P energy: -40.990
tors. eta vs tors. theta energy: -69.434
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -912.290770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.290770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.070762 (E_RNA)
where:
Base-Base interactions energy: -600.458
where: short stacking energy: -258.743
Base-Backbone interact. energy: 0.032
local terms energy: -312.645150
where:
bonds (distance) C4'-P energy: -69.406
bonds (distance) P-C4' energy: -63.743
flat angles C4'-P-C4' energy: -64.139
flat angles P-C4'-P energy: -44.456
tors. eta vs tors. theta energy: -70.901
Dist. restrs. and SS energy: 0.780 (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: 3
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -808.170991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.170991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.176587 (E_RNA)
where:
Base-Base interactions energy: -555.736
where: short stacking energy: -241.524
Base-Backbone interact. energy: -2.208
local terms energy: -251.232795
where:
bonds (distance) C4'-P energy: -45.814
bonds (distance) P-C4' energy: -55.295
flat angles C4'-P-C4' energy: -52.976
flat angles P-C4'-P energy: -30.713
tors. eta vs tors. theta energy: -66.435
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -773.633881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.633881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.973151 (E_RNA)
where:
Base-Base interactions energy: -538.440
where: short stacking energy: -259.399
Base-Backbone interact. energy: -0.119
local terms energy: -236.414128
where:
bonds (distance) C4'-P energy: -43.545
bonds (distance) P-C4' energy: -47.532
flat angles C4'-P-C4' energy: -64.891
flat angles P-C4'-P energy: -25.874
tors. eta vs tors. theta energy: -54.573
Dist. restrs. and SS energy: 1.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -765.470604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.470604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.845967 (E_RNA)
where:
Base-Base interactions energy: -515.154
where: short stacking energy: -215.541
Base-Backbone interact. energy: -0.811
local terms energy: -249.881052
where:
bonds (distance) C4'-P energy: -53.771
bonds (distance) P-C4' energy: -42.421
flat angles C4'-P-C4' energy: -61.713
flat angles P-C4'-P energy: -41.667
tors. eta vs tors. theta energy: -50.309
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -1215.372580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.372580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.469479 (E_RNA)
where:
Base-Base interactions energy: -835.433
where: short stacking energy: -348.242
Base-Backbone interact. energy: -0.601
local terms energy: -380.435747
where:
bonds (distance) C4'-P energy: -70.818
bonds (distance) P-C4' energy: -78.324
flat angles C4'-P-C4' energy: -87.480
flat angles P-C4'-P energy: -46.253
tors. eta vs tors. theta energy: -97.561
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: 2, replica: 10
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -1201.816491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.816491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.642936 (E_RNA)
where:
Base-Base interactions energy: -844.166
where: short stacking energy: -339.370
Base-Backbone interact. energy: -2.254
local terms energy: -356.223335
where:
bonds (distance) C4'-P energy: -65.333
bonds (distance) P-C4' energy: -72.200
flat angles C4'-P-C4' energy: -70.602
flat angles P-C4'-P energy: -52.380
tors. eta vs tors. theta energy: -95.708
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: 3, replica: 2
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -1186.225326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.225326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.839580 (E_RNA)
where:
Base-Base interactions energy: -821.106
where: short stacking energy: -336.063
Base-Backbone interact. energy: -1.436
local terms energy: -364.297393
where:
bonds (distance) C4'-P energy: -70.996
bonds (distance) P-C4' energy: -58.629
flat angles C4'-P-C4' energy: -77.542
flat angles P-C4'-P energy: -53.935
tors. eta vs tors. theta energy: -103.195
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: 4, replica: 4
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -1118.458289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.458289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.794681 (E_RNA)
where:
Base-Base interactions energy: -771.968
where: short stacking energy: -320.922
Base-Backbone interact. energy: -1.815
local terms energy: -345.011896
where:
bonds (distance) C4'-P energy: -61.009
bonds (distance) P-C4' energy: -63.886
flat angles C4'-P-C4' energy: -73.962
flat angles P-C4'-P energy: -52.384
tors. eta vs tors. theta energy: -93.770
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -1099.547575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.547575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.118036 (E_RNA)
where:
Base-Base interactions energy: -766.734
where: short stacking energy: -321.008
Base-Backbone interact. energy: -1.626
local terms energy: -331.757961
where:
bonds (distance) C4'-P energy: -54.148
bonds (distance) P-C4' energy: -60.401
flat angles C4'-P-C4' energy: -71.850
flat angles P-C4'-P energy: -52.046
tors. eta vs tors. theta energy: -93.313
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: 1
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -976.113075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.113075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.251563 (E_RNA)
where:
Base-Base interactions energy: -664.166
where: short stacking energy: -275.238
Base-Backbone interact. energy: -1.124
local terms energy: -311.961588
where:
bonds (distance) C4'-P energy: -60.574
bonds (distance) P-C4' energy: -58.193
flat angles C4'-P-C4' energy: -72.348
flat angles P-C4'-P energy: -48.889
tors. eta vs tors. theta energy: -71.959
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -871.608705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.608705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.285530 (E_RNA)
where:
Base-Base interactions energy: -568.240
where: short stacking energy: -250.811
Base-Backbone interact. energy: -0.700
local terms energy: -303.345116
where:
bonds (distance) C4'-P energy: -56.365
bonds (distance) P-C4' energy: -64.054
flat angles C4'-P-C4' energy: -67.750
flat angles P-C4'-P energy: -47.737
tors. eta vs tors. theta energy: -67.439
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -825.591913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.591913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.256869 (E_RNA)
where:
Base-Base interactions energy: -551.507
where: short stacking energy: -234.314
Base-Backbone interact. energy: -1.856
local terms energy: -272.893548
where:
bonds (distance) C4'-P energy: -43.841
bonds (distance) P-C4' energy: -70.042
flat angles C4'-P-C4' energy: -56.413
flat angles P-C4'-P energy: -43.792
tors. eta vs tors. theta energy: -58.806
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -769.386267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.386267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.134408 (E_RNA)
where:
Base-Base interactions energy: -505.888
where: short stacking energy: -220.896
Base-Backbone interact. energy: 0.223
local terms energy: -264.468879
where:
bonds (distance) C4'-P energy: -53.865
bonds (distance) P-C4' energy: -54.747
flat angles C4'-P-C4' energy: -60.622
flat angles P-C4'-P energy: -43.266
tors. eta vs tors. theta energy: -51.970
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -766.392250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.392250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.998569 (E_RNA)
where:
Base-Base interactions energy: -515.298
where: short stacking energy: -216.610
Base-Backbone interact. energy: -0.622
local terms energy: -252.078442
where:
bonds (distance) C4'-P energy: -46.957
bonds (distance) P-C4' energy: -60.442
flat angles C4'-P-C4' energy: -54.827
flat angles P-C4'-P energy: -42.141
tors. eta vs tors. theta energy: -47.712
Dist. restrs. and SS energy: 1.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -1222.760789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.760789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.079140 (E_RNA)
where:
Base-Base interactions energy: -846.251
where: short stacking energy: -344.421
Base-Backbone interact. energy: -1.385
local terms energy: -376.443051
where:
bonds (distance) C4'-P energy: -77.532
bonds (distance) P-C4' energy: -67.494
flat angles C4'-P-C4' energy: -84.002
flat angles P-C4'-P energy: -42.198
tors. eta vs tors. theta energy: -105.217
Dist. restrs. and SS energy: 1.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -1212.840028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.840028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.018439 (E_RNA)
where:
Base-Base interactions energy: -846.196
where: short stacking energy: -352.244
Base-Backbone interact. energy: -2.695
local terms energy: -364.128091
where:
bonds (distance) C4'-P energy: -65.246
bonds (distance) P-C4' energy: -59.964
flat angles C4'-P-C4' energy: -87.279
flat angles P-C4'-P energy: -49.415
tors. eta vs tors. theta energy: -102.224
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -1181.055954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.055954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.136573 (E_RNA)
where:
Base-Base interactions energy: -835.337
where: short stacking energy: -342.853
Base-Backbone interact. energy: -1.413
local terms energy: -344.386908
where:
bonds (distance) C4'-P energy: -55.613
bonds (distance) P-C4' energy: -65.810
flat angles C4'-P-C4' energy: -77.960
flat angles P-C4'-P energy: -48.994
tors. eta vs tors. theta energy: -96.010
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -1139.304632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.304632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.785512 (E_RNA)
where:
Base-Base interactions energy: -780.316
where: short stacking energy: -324.517
Base-Backbone interact. energy: -2.697
local terms energy: -356.772461
where:
bonds (distance) C4'-P energy: -62.173
bonds (distance) P-C4' energy: -63.727
flat angles C4'-P-C4' energy: -81.014
flat angles P-C4'-P energy: -49.708
tors. eta vs tors. theta energy: -100.150
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -1119.950675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.950675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.197147 (E_RNA)
where:
Base-Base interactions energy: -781.282
where: short stacking energy: -339.327
Base-Backbone interact. energy: -0.334
local terms energy: -339.581418
where:
bonds (distance) C4'-P energy: -62.053
bonds (distance) P-C4' energy: -62.554
flat angles C4'-P-C4' energy: -77.357
flat angles P-C4'-P energy: -41.770
tors. eta vs tors. theta energy: -95.847
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: 1
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -961.191043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.191043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.996304 (E_RNA)
where:
Base-Base interactions energy: -643.099
where: short stacking energy: -278.946
Base-Backbone interact. energy: -0.589
local terms energy: -318.308684
where:
bonds (distance) C4'-P energy: -46.782
bonds (distance) P-C4' energy: -75.929
flat angles C4'-P-C4' energy: -76.423
flat angles P-C4'-P energy: -53.857
tors. eta vs tors. theta energy: -65.318
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: 7, replica: 6
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -862.056982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.056982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.152795 (E_RNA)
where:
Base-Base interactions energy: -567.636
where: short stacking energy: -254.693
Base-Backbone interact. energy: 0.350
local terms energy: -295.866477
where:
bonds (distance) C4'-P energy: -59.008
bonds (distance) P-C4' energy: -60.544
flat angles C4'-P-C4' energy: -65.219
flat angles P-C4'-P energy: -51.226
tors. eta vs tors. theta energy: -59.869
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: 8, replica: 8
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -834.773026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.773026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.291950 (E_RNA)
where:
Base-Base interactions energy: -548.047
where: short stacking energy: -233.661
Base-Backbone interact. energy: 0.708
local terms energy: -287.952700
where:
bonds (distance) C4'-P energy: -58.793
bonds (distance) P-C4' energy: -69.010
flat angles C4'-P-C4' energy: -60.868
flat angles P-C4'-P energy: -40.744
tors. eta vs tors. theta energy: -58.538
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: 9, replica: 3
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -777.030677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.030677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.070238 (E_RNA)
where:
Base-Base interactions energy: -530.941
where: short stacking energy: -230.544
Base-Backbone interact. energy: 1.613
local terms energy: -248.742902
where:
bonds (distance) C4'-P energy: -43.330
bonds (distance) P-C4' energy: -62.079
flat angles C4'-P-C4' energy: -56.763
flat angles P-C4'-P energy: -29.940
tors. eta vs tors. theta energy: -56.631
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: 10, replica: 5
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -728.889262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.889262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.180618 (E_RNA)
where:
Base-Base interactions energy: -490.408
where: short stacking energy: -199.934
Base-Backbone interact. energy: -1.852
local terms energy: -237.920939
where:
bonds (distance) C4'-P energy: -47.513
bonds (distance) P-C4' energy: -59.084
flat angles C4'-P-C4' energy: -48.903
flat angles P-C4'-P energy: -35.073
tors. eta vs tors. theta energy: -47.347
Dist. restrs. and SS energy: 1.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -1237.733599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.733599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.842688 (E_RNA)
where:
Base-Base interactions energy: -851.208
where: short stacking energy: -344.745
Base-Backbone interact. energy: -2.350
local terms energy: -386.284477
where:
bonds (distance) C4'-P energy: -72.396
bonds (distance) P-C4' energy: -74.109
flat angles C4'-P-C4' energy: -81.937
flat angles P-C4'-P energy: -56.467
tors. eta vs tors. theta energy: -101.377
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: 2, replica: 2
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -1220.075138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.075138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.365297 (E_RNA)
where:
Base-Base interactions energy: -844.820
where: short stacking energy: -352.003
Base-Backbone interact. energy: -1.686
local terms energy: -373.858929
where:
bonds (distance) C4'-P energy: -78.935
bonds (distance) P-C4' energy: -73.510
flat angles C4'-P-C4' energy: -76.236
flat angles P-C4'-P energy: -51.523
tors. eta vs tors. theta energy: -93.656
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -1195.777083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.777083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.018597 (E_RNA)
where:
Base-Base interactions energy: -834.622
where: short stacking energy: -355.830
Base-Backbone interact. energy: -0.314
local terms energy: -361.083191
where:
bonds (distance) C4'-P energy: -71.045
bonds (distance) P-C4' energy: -66.379
flat angles C4'-P-C4' energy: -73.848
flat angles P-C4'-P energy: -54.002
tors. eta vs tors. theta energy: -95.809
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -1130.432853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.432853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.371077 (E_RNA)
where:
Base-Base interactions energy: -765.734
where: short stacking energy: -342.674
Base-Backbone interact. energy: -1.698
local terms energy: -363.938987
where:
bonds (distance) C4'-P energy: -60.131
bonds (distance) P-C4' energy: -69.901
flat angles C4'-P-C4' energy: -78.762
flat angles P-C4'-P energy: -56.146
tors. eta vs tors. theta energy: -98.999
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -1092.286355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.286355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.603115 (E_RNA)
where:
Base-Base interactions energy: -752.371
where: short stacking energy: -321.486
Base-Backbone interact. energy: -0.951
local terms energy: -339.281321
where:
bonds (distance) C4'-P energy: -58.363
bonds (distance) P-C4' energy: -56.094
flat angles C4'-P-C4' energy: -75.781
flat angles P-C4'-P energy: -54.577
tors. eta vs tors. theta energy: -94.466
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -949.028999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.028999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.179749 (E_RNA)
where:
Base-Base interactions energy: -659.039
where: short stacking energy: -279.883
Base-Backbone interact. energy: 1.410
local terms energy: -291.549824
where:
bonds (distance) C4'-P energy: -59.379
bonds (distance) P-C4' energy: -47.490
flat angles C4'-P-C4' energy: -71.248
flat angles P-C4'-P energy: -41.131
tors. eta vs tors. theta energy: -72.302
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -874.327378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.327378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.908996 (E_RNA)
where:
Base-Base interactions energy: -599.897
where: short stacking energy: -269.333
Base-Backbone interact. energy: -0.258
local terms energy: -274.754015
where:
bonds (distance) C4'-P energy: -51.873
bonds (distance) P-C4' energy: -52.489
flat angles C4'-P-C4' energy: -57.620
flat angles P-C4'-P energy: -47.023
tors. eta vs tors. theta energy: -65.750
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -815.740491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.740491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.478271 (E_RNA)
where:
Base-Base interactions energy: -543.026
where: short stacking energy: -244.910
Base-Backbone interact. energy: 0.141
local terms energy: -273.593196
where:
bonds (distance) C4'-P energy: -47.420
bonds (distance) P-C4' energy: -57.434
flat angles C4'-P-C4' energy: -63.720
flat angles P-C4'-P energy: -36.116
tors. eta vs tors. theta energy: -68.903
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -795.954764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.954764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.073770 (E_RNA)
where:
Base-Base interactions energy: -550.142
where: short stacking energy: -233.206
Base-Backbone interact. energy: -0.644
local terms energy: -248.288299
where:
bonds (distance) C4'-P energy: -45.797
bonds (distance) P-C4' energy: -68.513
flat angles C4'-P-C4' energy: -57.042
flat angles P-C4'-P energy: -28.049
tors. eta vs tors. theta energy: -48.887
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: 10, replica: 5
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -732.660098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.660098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.700933 (E_RNA)
where:
Base-Base interactions energy: -485.614
where: short stacking energy: -211.365
Base-Backbone interact. energy: 3.477
local terms energy: -251.564240
where:
bonds (distance) C4'-P energy: -41.179
bonds (distance) P-C4' energy: -65.815
flat angles C4'-P-C4' energy: -57.179
flat angles P-C4'-P energy: -37.723
tors. eta vs tors. theta energy: -49.668
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: 1, replica: 9
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -1217.398041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.398041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.428720 (E_RNA)
where:
Base-Base interactions energy: -830.122
where: short stacking energy: -350.310
Base-Backbone interact. energy: -3.965
local terms energy: -384.342317
where:
bonds (distance) C4'-P energy: -74.445
bonds (distance) P-C4' energy: -74.180
flat angles C4'-P-C4' energy: -75.509
flat angles P-C4'-P energy: -56.224
tors. eta vs tors. theta energy: -103.984
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -1194.705696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.705696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.575150 (E_RNA)
where:
Base-Base interactions energy: -829.290
where: short stacking energy: -339.440
Base-Backbone interact. energy: -1.902
local terms energy: -364.382925
where:
bonds (distance) C4'-P energy: -68.851
bonds (distance) P-C4' energy: -72.039
flat angles C4'-P-C4' energy: -74.602
flat angles P-C4'-P energy: -54.909
tors. eta vs tors. theta energy: -93.982
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -1165.540034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.540034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.815029 (E_RNA)
where:
Base-Base interactions energy: -807.047
where: short stacking energy: -364.670
Base-Backbone interact. energy: -1.468
local terms energy: -357.300112
where:
bonds (distance) C4'-P energy: -68.183
bonds (distance) P-C4' energy: -62.004
flat angles C4'-P-C4' energy: -83.289
flat angles P-C4'-P energy: -43.126
tors. eta vs tors. theta energy: -100.698
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -1151.748709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.748709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.657926 (E_RNA)
where:
Base-Base interactions energy: -800.207
where: short stacking energy: -318.885
Base-Backbone interact. energy: -2.025
local terms energy: -350.426511
where:
bonds (distance) C4'-P energy: -58.499
bonds (distance) P-C4' energy: -64.998
flat angles C4'-P-C4' energy: -82.624
flat angles P-C4'-P energy: -55.294
tors. eta vs tors. theta energy: -89.013
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: 5, replica: 7
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -1097.272520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.272520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.998977 (E_RNA)
where:
Base-Base interactions energy: -760.464
where: short stacking energy: -329.302
Base-Backbone interact. energy: -0.817
local terms energy: -336.717936
where:
bonds (distance) C4'-P energy: -60.055
bonds (distance) P-C4' energy: -65.733
flat angles C4'-P-C4' energy: -74.862
flat angles P-C4'-P energy: -39.030
tors. eta vs tors. theta energy: -97.037
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -908.198636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.198636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.022149 (E_RNA)
where:
Base-Base interactions energy: -603.871
where: short stacking energy: -262.916
Base-Backbone interact. energy: -0.431
local terms energy: -304.720386
where:
bonds (distance) C4'-P energy: -52.885
bonds (distance) P-C4' energy: -73.263
flat angles C4'-P-C4' energy: -67.118
flat angles P-C4'-P energy: -36.312
tors. eta vs tors. theta energy: -75.143
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: 7, replica: 8
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -910.339335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.339335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.574369 (E_RNA)
where:
Base-Base interactions energy: -608.101
where: short stacking energy: -270.938
Base-Backbone interact. energy: 2.050
local terms energy: -305.523202
where:
bonds (distance) C4'-P energy: -66.809
bonds (distance) P-C4' energy: -44.088
flat angles C4'-P-C4' energy: -67.423
flat angles P-C4'-P energy: -48.474
tors. eta vs tors. theta energy: -78.729
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: 8, replica: 6
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -816.186224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.186224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.062837 (E_RNA)
where:
Base-Base interactions energy: -547.466
where: short stacking energy: -241.445
Base-Backbone interact. energy: 7.433
local terms energy: -278.030055
where:
bonds (distance) C4'-P energy: -51.274
bonds (distance) P-C4' energy: -58.211
flat angles C4'-P-C4' energy: -68.982
flat angles P-C4'-P energy: -41.172
tors. eta vs tors. theta energy: -58.391
Dist. restrs. and SS energy: 1.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -792.015085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.015085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.981480 (E_RNA)
where:
Base-Base interactions energy: -540.465
where: short stacking energy: -251.429
Base-Backbone interact. energy: 1.932
local terms energy: -254.448583
where:
bonds (distance) C4'-P energy: -39.667
bonds (distance) P-C4' energy: -45.902
flat angles C4'-P-C4' energy: -73.461
flat angles P-C4'-P energy: -35.572
tors. eta vs tors. theta energy: -59.847
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -754.502583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.502583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.297895 (E_RNA)
where:
Base-Base interactions energy: -511.669
where: short stacking energy: -210.210
Base-Backbone interact. energy: 1.116
local terms energy: -244.745503
where:
bonds (distance) C4'-P energy: -48.095
bonds (distance) P-C4' energy: -55.538
flat angles C4'-P-C4' energy: -51.043
flat angles P-C4'-P energy: -37.822
tors. eta vs tors. theta energy: -52.248
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: 1, replica: 9
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -1230.166108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.166108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.680630 (E_RNA)
where:
Base-Base interactions energy: -846.635
where: short stacking energy: -384.071
Base-Backbone interact. energy: -0.162
local terms energy: -383.883690
where:
bonds (distance) C4'-P energy: -64.694
bonds (distance) P-C4' energy: -75.273
flat angles C4'-P-C4' energy: -81.921
flat angles P-C4'-P energy: -50.343
tors. eta vs tors. theta energy: -111.653
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: 2, replica: 2
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -1194.338144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.338144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.776436 (E_RNA)
where:
Base-Base interactions energy: -830.828
where: short stacking energy: -328.372
Base-Backbone interact. energy: -2.189
local terms energy: -361.759468
where:
bonds (distance) C4'-P energy: -69.491
bonds (distance) P-C4' energy: -68.961
flat angles C4'-P-C4' energy: -76.898
flat angles P-C4'-P energy: -52.766
tors. eta vs tors. theta energy: -93.642
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: 4
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -1163.242854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.242854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.117235 (E_RNA)
where:
Base-Base interactions energy: -811.999
where: short stacking energy: -353.190
Base-Backbone interact. energy: -0.167
local terms energy: -351.951249
where:
bonds (distance) C4'-P energy: -64.449
bonds (distance) P-C4' energy: -64.078
flat angles C4'-P-C4' energy: -75.461
flat angles P-C4'-P energy: -53.117
tors. eta vs tors. theta energy: -94.846
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: 4, replica: 7
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -1118.183537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.183537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.410485 (E_RNA)
where:
Base-Base interactions energy: -772.380
where: short stacking energy: -337.327
Base-Backbone interact. energy: -1.206
local terms energy: -344.824554
where:
bonds (distance) C4'-P energy: -64.890
bonds (distance) P-C4' energy: -63.197
flat angles C4'-P-C4' energy: -78.711
flat angles P-C4'-P energy: -41.569
tors. eta vs tors. theta energy: -96.458
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -1137.143319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.143319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.872055 (E_RNA)
where:
Base-Base interactions energy: -790.053
where: short stacking energy: -321.853
Base-Backbone interact. energy: 1.335
local terms energy: -349.154200
where:
bonds (distance) C4'-P energy: -69.765
bonds (distance) P-C4' energy: -70.169
flat angles C4'-P-C4' energy: -77.588
flat angles P-C4'-P energy: -46.739
tors. eta vs tors. theta energy: -84.894
Dist. restrs. and SS energy: 0.729 (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: 8
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -941.941933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.941933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.332806 (E_RNA)
where:
Base-Base interactions energy: -654.612
where: short stacking energy: -293.894
Base-Backbone interact. energy: -0.404
local terms energy: -287.317497
where:
bonds (distance) C4'-P energy: -56.461
bonds (distance) P-C4' energy: -61.197
flat angles C4'-P-C4' energy: -55.883
flat angles P-C4'-P energy: -37.051
tors. eta vs tors. theta energy: -76.726
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -870.158752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.158752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.747555 (E_RNA)
where:
Base-Base interactions energy: -570.807
where: short stacking energy: -245.109
Base-Backbone interact. energy: -0.370
local terms energy: -299.570691
where:
bonds (distance) C4'-P energy: -67.934
bonds (distance) P-C4' energy: -57.275
flat angles C4'-P-C4' energy: -64.439
flat angles P-C4'-P energy: -44.739
tors. eta vs tors. theta energy: -65.184
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -798.096203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.096203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.789057 (E_RNA)
where:
Base-Base interactions energy: -532.037
where: short stacking energy: -236.203
Base-Backbone interact. energy: -0.992
local terms energy: -265.759157
where:
bonds (distance) C4'-P energy: -59.291
bonds (distance) P-C4' energy: -63.515
flat angles C4'-P-C4' energy: -46.979
flat angles P-C4'-P energy: -34.067
tors. eta vs tors. theta energy: -61.907
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -783.484376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.484376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.384786 (E_RNA)
where:
Base-Base interactions energy: -525.828
where: short stacking energy: -215.366
Base-Backbone interact. energy: 1.140
local terms energy: -259.697008
where:
bonds (distance) C4'-P energy: -69.146
bonds (distance) P-C4' energy: -57.837
flat angles C4'-P-C4' energy: -50.302
flat angles P-C4'-P energy: -41.899
tors. eta vs tors. theta energy: -40.514
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -761.414540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.414540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.632755 (E_RNA)
where:
Base-Base interactions energy: -524.964
where: short stacking energy: -228.988
Base-Backbone interact. energy: -0.123
local terms energy: -241.546123
where:
bonds (distance) C4'-P energy: -57.137
bonds (distance) P-C4' energy: -58.907
flat angles C4'-P-C4' energy: -54.584
flat angles P-C4'-P energy: -31.230
tors. eta vs tors. theta energy: -39.687
Dist. restrs. and SS energy: 5.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -1216.700318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.700318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.182004 (E_RNA)
where:
Base-Base interactions energy: -837.135
where: short stacking energy: -353.552
Base-Backbone interact. energy: -2.332
local terms energy: -377.714328
where:
bonds (distance) C4'-P energy: -81.542
bonds (distance) P-C4' energy: -70.634
flat angles C4'-P-C4' energy: -81.556
flat angles P-C4'-P energy: -49.704
tors. eta vs tors. theta energy: -94.278
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: 2, replica: 9
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -1185.099164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.099164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.968841 (E_RNA)
where:
Base-Base interactions energy: -824.159
where: short stacking energy: -350.702
Base-Backbone interact. energy: -3.546
local terms energy: -358.264020
where:
bonds (distance) C4'-P energy: -64.705
bonds (distance) P-C4' energy: -69.406
flat angles C4'-P-C4' energy: -77.131
flat angles P-C4'-P energy: -46.736
tors. eta vs tors. theta energy: -100.285
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: 4
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -1159.745533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.745533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.448958 (E_RNA)
where:
Base-Base interactions energy: -807.049
where: short stacking energy: -348.697
Base-Backbone interact. energy: -0.119
local terms energy: -353.280743
where:
bonds (distance) C4'-P energy: -62.682
bonds (distance) P-C4' energy: -61.853
flat angles C4'-P-C4' energy: -81.764
flat angles P-C4'-P energy: -48.696
tors. eta vs tors. theta energy: -98.287
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -1116.945761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.945761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.353658 (E_RNA)
where:
Base-Base interactions energy: -778.288
where: short stacking energy: -341.955
Base-Backbone interact. energy: -0.066
local terms energy: -338.999572
where:
bonds (distance) C4'-P energy: -53.364
bonds (distance) P-C4' energy: -62.178
flat angles C4'-P-C4' energy: -79.628
flat angles P-C4'-P energy: -42.993
tors. eta vs tors. theta energy: -100.836
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -1141.591578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.591578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.854917 (E_RNA)
where:
Base-Base interactions energy: -819.356
where: short stacking energy: -335.810
Base-Backbone interact. energy: -0.740
local terms energy: -321.759607
where:
bonds (distance) C4'-P energy: -51.827
bonds (distance) P-C4' energy: -57.223
flat angles C4'-P-C4' energy: -70.476
flat angles P-C4'-P energy: -51.333
tors. eta vs tors. theta energy: -90.901
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: 6, replica: 8
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -962.170071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.170071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.301204 (E_RNA)
where:
Base-Base interactions energy: -655.848
where: short stacking energy: -296.171
Base-Backbone interact. energy: 1.470
local terms energy: -307.922805
where:
bonds (distance) C4'-P energy: -52.824
bonds (distance) P-C4' energy: -64.262
flat angles C4'-P-C4' energy: -62.573
flat angles P-C4'-P energy: -46.140
tors. eta vs tors. theta energy: -82.124
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -900.682610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.682610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.147115 (E_RNA)
where:
Base-Base interactions energy: -621.445
where: short stacking energy: -264.065
Base-Backbone interact. energy: -2.536
local terms energy: -277.166511
where:
bonds (distance) C4'-P energy: -46.955
bonds (distance) P-C4' energy: -61.389
flat angles C4'-P-C4' energy: -65.043
flat angles P-C4'-P energy: -39.202
tors. eta vs tors. theta energy: -64.578
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: 8, replica: 6
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -811.072180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.072180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.236623 (E_RNA)
where:
Base-Base interactions energy: -542.408
where: short stacking energy: -227.552
Base-Backbone interact. energy: -0.625
local terms energy: -270.203922
where:
bonds (distance) C4'-P energy: -60.957
bonds (distance) P-C4' energy: -58.085
flat angles C4'-P-C4' energy: -61.005
flat angles P-C4'-P energy: -32.641
tors. eta vs tors. theta energy: -57.516
Dist. restrs. and SS energy: 2.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -798.618955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.618955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.136663 (E_RNA)
where:
Base-Base interactions energy: -538.929
where: short stacking energy: -228.401
Base-Backbone interact. energy: -1.432
local terms energy: -258.775128
where:
bonds (distance) C4'-P energy: -65.318
bonds (distance) P-C4' energy: -58.572
flat angles C4'-P-C4' energy: -56.569
flat angles P-C4'-P energy: -30.533
tors. eta vs tors. theta energy: -47.783
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -813.929371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.929371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.069976 (E_RNA)
where:
Base-Base interactions energy: -558.786
where: short stacking energy: -228.791
Base-Backbone interact. energy: -1.719
local terms energy: -254.565709
where:
bonds (distance) C4'-P energy: -47.983
bonds (distance) P-C4' energy: -56.332
flat angles C4'-P-C4' energy: -66.096
flat angles P-C4'-P energy: -36.374
tors. eta vs tors. theta energy: -47.782
Dist. restrs. and SS energy: 1.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -1236.805530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.805530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.735909 (E_RNA)
where:
Base-Base interactions energy: -854.985
where: short stacking energy: -356.996
Base-Backbone interact. energy: -0.291
local terms energy: -382.459705
where:
bonds (distance) C4'-P energy: -69.004
bonds (distance) P-C4' energy: -70.921
flat angles C4'-P-C4' energy: -85.651
flat angles P-C4'-P energy: -53.401
tors. eta vs tors. theta energy: -103.482
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: 2, replica: 9
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -1190.149214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.149214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.382287 (E_RNA)
where:
Base-Base interactions energy: -825.418
where: short stacking energy: -349.839
Base-Backbone interact. energy: -1.424
local terms energy: -364.540668
where:
bonds (distance) C4'-P energy: -69.182
bonds (distance) P-C4' energy: -66.593
flat angles C4'-P-C4' energy: -75.916
flat angles P-C4'-P energy: -48.746
tors. eta vs tors. theta energy: -104.103
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: 3, replica: 4
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -1186.037335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.037335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.092348 (E_RNA)
where:
Base-Base interactions energy: -823.385
where: short stacking energy: -343.073
Base-Backbone interact. energy: -1.035
local terms energy: -361.672741
where:
bonds (distance) C4'-P energy: -61.333
bonds (distance) P-C4' energy: -69.680
flat angles C4'-P-C4' energy: -81.685
flat angles P-C4'-P energy: -45.720
tors. eta vs tors. theta energy: -103.254
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -1148.222708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.222708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.919252 (E_RNA)
where:
Base-Base interactions energy: -811.831
where: short stacking energy: -326.482
Base-Backbone interact. energy: -1.714
local terms energy: -335.373608
where:
bonds (distance) C4'-P energy: -65.375
bonds (distance) P-C4' energy: -53.645
flat angles C4'-P-C4' energy: -74.880
flat angles P-C4'-P energy: -49.169
tors. eta vs tors. theta energy: -92.304
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: 7
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -1095.397502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.397502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.880123 (E_RNA)
where:
Base-Base interactions energy: -769.026
where: short stacking energy: -336.521
Base-Backbone interact. energy: -0.396
local terms energy: -326.458391
where:
bonds (distance) C4'-P energy: -57.803
bonds (distance) P-C4' energy: -68.956
flat angles C4'-P-C4' energy: -63.193
flat angles P-C4'-P energy: -49.940
tors. eta vs tors. theta energy: -86.566
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -961.015670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.015670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.422940 (E_RNA)
where:
Base-Base interactions energy: -652.188
where: short stacking energy: -282.109
Base-Backbone interact. energy: -0.798
local terms energy: -308.437430
where:
bonds (distance) C4'-P energy: -66.100
bonds (distance) P-C4' energy: -63.365
flat angles C4'-P-C4' energy: -58.350
flat angles P-C4'-P energy: -43.052
tors. eta vs tors. theta energy: -77.571
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -882.675383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.675383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.211289 (E_RNA)
where:
Base-Base interactions energy: -600.732
where: short stacking energy: -265.451
Base-Backbone interact. energy: -0.617
local terms energy: -282.862584
where:
bonds (distance) C4'-P energy: -43.214
bonds (distance) P-C4' energy: -64.412
flat angles C4'-P-C4' energy: -69.763
flat angles P-C4'-P energy: -39.721
tors. eta vs tors. theta energy: -65.753
Dist. restrs. and SS energy: 1.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -861.812461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.812461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.924184 (E_RNA)
where:
Base-Base interactions energy: -565.592
where: short stacking energy: -250.136
Base-Backbone interact. energy: -1.908
local terms energy: -294.424998
where:
bonds (distance) C4'-P energy: -59.251
bonds (distance) P-C4' energy: -58.769
flat angles C4'-P-C4' energy: -71.104
flat angles P-C4'-P energy: -44.856
tors. eta vs tors. theta energy: -60.446
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -770.152577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.152577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.067752 (E_RNA)
where:
Base-Base interactions energy: -529.083
where: short stacking energy: -220.312
Base-Backbone interact. energy: -1.680
local terms energy: -240.305108
where:
bonds (distance) C4'-P energy: -52.756
bonds (distance) P-C4' energy: -42.548
flat angles C4'-P-C4' energy: -62.954
flat angles P-C4'-P energy: -33.487
tors. eta vs tors. theta energy: -48.560
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -800.977828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.977828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.657120 (E_RNA)
where:
Base-Base interactions energy: -527.998
where: short stacking energy: -212.578
Base-Backbone interact. energy: 0.357
local terms energy: -274.015913
where:
bonds (distance) C4'-P energy: -58.847
bonds (distance) P-C4' energy: -55.027
flat angles C4'-P-C4' energy: -57.874
flat angles P-C4'-P energy: -41.376
tors. eta vs tors. theta energy: -60.893
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -1219.143687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.143687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.369376 (E_RNA)
where:
Base-Base interactions energy: -846.304
where: short stacking energy: -355.199
Base-Backbone interact. energy: -2.874
local terms energy: -370.191770
where:
bonds (distance) C4'-P energy: -55.390
bonds (distance) P-C4' energy: -75.993
flat angles C4'-P-C4' energy: -83.696
flat angles P-C4'-P energy: -58.273
tors. eta vs tors. theta energy: -96.840
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -1222.005860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.005860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.264028 (E_RNA)
where:
Base-Base interactions energy: -856.696
where: short stacking energy: -356.461
Base-Backbone interact. energy: -1.049
local terms energy: -365.518242
where:
bonds (distance) C4'-P energy: -67.080
bonds (distance) P-C4' energy: -61.251
flat angles C4'-P-C4' energy: -80.578
flat angles P-C4'-P energy: -54.444
tors. eta vs tors. theta energy: -102.165
Dist. restrs. and SS energy: 1.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -1171.257368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.257368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.916186 (E_RNA)
where:
Base-Base interactions energy: -818.728
where: short stacking energy: -348.155
Base-Backbone interact. energy: -0.845
local terms energy: -352.343079
where:
bonds (distance) C4'-P energy: -61.510
bonds (distance) P-C4' energy: -63.720
flat angles C4'-P-C4' energy: -76.168
flat angles P-C4'-P energy: -51.547
tors. eta vs tors. theta energy: -99.399
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: 10
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -1156.532907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.532907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.992120 (E_RNA)
where:
Base-Base interactions energy: -804.932
where: short stacking energy: -321.480
Base-Backbone interact. energy: -1.501
local terms energy: -350.559075
where:
bonds (distance) C4'-P energy: -67.229
bonds (distance) P-C4' energy: -75.302
flat angles C4'-P-C4' energy: -71.910
flat angles P-C4'-P energy: -38.081
tors. eta vs tors. theta energy: -98.038
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -1057.713401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.713401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.556026 (E_RNA)
where:
Base-Base interactions energy: -730.339
where: short stacking energy: -302.218
Base-Backbone interact. energy: -0.044
local terms energy: -328.173780
where:
bonds (distance) C4'-P energy: -64.485
bonds (distance) P-C4' energy: -57.384
flat angles C4'-P-C4' energy: -68.735
flat angles P-C4'-P energy: -54.498
tors. eta vs tors. theta energy: -83.072
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: 6, replica: 8
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -976.484188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.484188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.376425 (E_RNA)
where:
Base-Base interactions energy: -675.454
where: short stacking energy: -277.318
Base-Backbone interact. energy: -1.633
local terms energy: -300.289591
where:
bonds (distance) C4'-P energy: -46.622
bonds (distance) P-C4' energy: -64.146
flat angles C4'-P-C4' energy: -59.940
flat angles P-C4'-P energy: -55.972
tors. eta vs tors. theta energy: -73.610
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: 3
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -833.749049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.749049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.241244 (E_RNA)
where:
Base-Base interactions energy: -554.370
where: short stacking energy: -222.536
Base-Backbone interact. energy: -2.643
local terms energy: -277.227937
where:
bonds (distance) C4'-P energy: -70.596
bonds (distance) P-C4' energy: -56.383
flat angles C4'-P-C4' energy: -54.239
flat angles P-C4'-P energy: -46.811
tors. eta vs tors. theta energy: -49.199
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -844.402363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.402363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.389745 (E_RNA)
where:
Base-Base interactions energy: -562.521
where: short stacking energy: -236.419
Base-Backbone interact. energy: -1.562
local terms energy: -281.306778
where:
bonds (distance) C4'-P energy: -52.814
bonds (distance) P-C4' energy: -54.318
flat angles C4'-P-C4' energy: -73.170
flat angles P-C4'-P energy: -38.696
tors. eta vs tors. theta energy: -62.307
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -781.060155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.060155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.234377 (E_RNA)
where:
Base-Base interactions energy: -516.903
where: short stacking energy: -224.323
Base-Backbone interact. energy: 1.426
local terms energy: -266.757140
where:
bonds (distance) C4'-P energy: -58.431
bonds (distance) P-C4' energy: -61.639
flat angles C4'-P-C4' energy: -65.672
flat angles P-C4'-P energy: -33.681
tors. eta vs tors. theta energy: -47.334
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: 10, replica: 5
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -774.736224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.736224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.421082 (E_RNA)
where:
Base-Base interactions energy: -525.227
where: short stacking energy: -228.881
Base-Backbone interact. energy: -0.814
local terms energy: -249.380684
where:
bonds (distance) C4'-P energy: -54.423
bonds (distance) P-C4' energy: -49.795
flat angles C4'-P-C4' energy: -50.026
flat angles P-C4'-P energy: -41.621
tors. eta vs tors. theta energy: -53.516
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -1223.515980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.515980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.915592 (E_RNA)
where:
Base-Base interactions energy: -836.377
where: short stacking energy: -363.563
Base-Backbone interact. energy: -2.581
local terms energy: -384.957653
where:
bonds (distance) C4'-P energy: -64.026
bonds (distance) P-C4' energy: -72.172
flat angles C4'-P-C4' energy: -86.226
flat angles P-C4'-P energy: -62.140
tors. eta vs tors. theta energy: -100.393
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -1206.623979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.623979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.247773 (E_RNA)
where:
Base-Base interactions energy: -816.453
where: short stacking energy: -347.613
Base-Backbone interact. energy: 2.101
local terms energy: -393.895991
where:
bonds (distance) C4'-P energy: -70.606
bonds (distance) P-C4' energy: -84.097
flat angles C4'-P-C4' energy: -81.012
flat angles P-C4'-P energy: -54.824
tors. eta vs tors. theta energy: -103.358
Dist. restrs. and SS energy: 1.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -1170.251476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.251476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.951744 (E_RNA)
where:
Base-Base interactions energy: -816.952
where: short stacking energy: -349.569
Base-Backbone interact. energy: -1.058
local terms energy: -352.941516
where:
bonds (distance) C4'-P energy: -67.888
bonds (distance) P-C4' energy: -60.552
flat angles C4'-P-C4' energy: -79.146
flat angles P-C4'-P energy: -47.840
tors. eta vs tors. theta energy: -97.516
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: 10
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -1156.615805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.615805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.001631 (E_RNA)
where:
Base-Base interactions energy: -806.874
where: short stacking energy: -312.565
Base-Backbone interact. energy: -1.054
local terms energy: -349.073648
where:
bonds (distance) C4'-P energy: -68.192
bonds (distance) P-C4' energy: -74.102
flat angles C4'-P-C4' energy: -68.086
flat angles P-C4'-P energy: -50.740
tors. eta vs tors. theta energy: -87.954
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -1072.118110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.118110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.397903 (E_RNA)
where:
Base-Base interactions energy: -726.248
where: short stacking energy: -292.327
Base-Backbone interact. energy: -0.468
local terms energy: -346.681951
where:
bonds (distance) C4'-P energy: -63.393
bonds (distance) P-C4' energy: -62.733
flat angles C4'-P-C4' energy: -75.329
flat angles P-C4'-P energy: -53.942
tors. eta vs tors. theta energy: -91.285
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: 8
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -1010.114664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.114664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.764280 (E_RNA)
where:
Base-Base interactions energy: -688.681
where: short stacking energy: -309.667
Base-Backbone interact. energy: -0.737
local terms energy: -322.346010
where:
bonds (distance) C4'-P energy: -54.480
bonds (distance) P-C4' energy: -63.255
flat angles C4'-P-C4' energy: -69.612
flat angles P-C4'-P energy: -46.675
tors. eta vs tors. theta energy: -88.325
Dist. restrs. and SS energy: 1.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -826.579372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.579372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.340069 (E_RNA)
where:
Base-Base interactions energy: -555.555
where: short stacking energy: -250.072
Base-Backbone interact. energy: -0.515
local terms energy: -271.270803
where:
bonds (distance) C4'-P energy: -60.474
bonds (distance) P-C4' energy: -56.970
flat angles C4'-P-C4' energy: -61.560
flat angles P-C4'-P energy: -31.630
tors. eta vs tors. theta energy: -60.637
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -857.872283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.872283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.647213 (E_RNA)
where:
Base-Base interactions energy: -566.591
where: short stacking energy: -240.881
Base-Backbone interact. energy: -0.797
local terms energy: -291.258875
where:
bonds (distance) C4'-P energy: -59.420
bonds (distance) P-C4' energy: -61.458
flat angles C4'-P-C4' energy: -66.732
flat angles P-C4'-P energy: -49.779
tors. eta vs tors. theta energy: -53.870
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: 9, replica: 6
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -810.346720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.346720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.245698 (E_RNA)
where:
Base-Base interactions energy: -549.613
where: short stacking energy: -228.706
Base-Backbone interact. energy: -1.370
local terms energy: -260.263118
where:
bonds (distance) C4'-P energy: -60.748
bonds (distance) P-C4' energy: -58.665
flat angles C4'-P-C4' energy: -57.422
flat angles P-C4'-P energy: -36.297
tors. eta vs tors. theta energy: -47.131
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: 10, replica: 5
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -800.217460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.217460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.471033 (E_RNA)
where:
Base-Base interactions energy: -561.996
where: short stacking energy: -227.486
Base-Backbone interact. energy: -0.906
local terms energy: -237.569016
where:
bonds (distance) C4'-P energy: -48.820
bonds (distance) P-C4' energy: -58.060
flat angles C4'-P-C4' energy: -53.375
flat angles P-C4'-P energy: -23.443
tors. eta vs tors. theta energy: -53.871
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: 1, replica: 9
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -1209.533384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.533384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.449952 (E_RNA)
where:
Base-Base interactions energy: -839.498
where: short stacking energy: -354.865
Base-Backbone interact. energy: -1.002
local terms energy: -370.950590
where:
bonds (distance) C4'-P energy: -66.373
bonds (distance) P-C4' energy: -62.574
flat angles C4'-P-C4' energy: -77.549
flat angles P-C4'-P energy: -59.539
tors. eta vs tors. theta energy: -104.915
Dist. restrs. and SS energy: 1.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -1194.910416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.910416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.214384 (E_RNA)
where:
Base-Base interactions energy: -832.661
where: short stacking energy: -346.700
Base-Backbone interact. energy: -1.754
local terms energy: -360.799000
where:
bonds (distance) C4'-P energy: -73.051
bonds (distance) P-C4' energy: -66.637
flat angles C4'-P-C4' energy: -72.812
flat angles P-C4'-P energy: -50.601
tors. eta vs tors. theta energy: -97.698
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -1175.150921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.150921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.659681 (E_RNA)
where:
Base-Base interactions energy: -825.434
where: short stacking energy: -338.544
Base-Backbone interact. energy: -0.550
local terms energy: -349.675565
where:
bonds (distance) C4'-P energy: -75.269
bonds (distance) P-C4' energy: -59.036
flat angles C4'-P-C4' energy: -80.075
flat angles P-C4'-P energy: -49.691
tors. eta vs tors. theta energy: -85.604
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -1154.528754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.528754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.736327 (E_RNA)
where:
Base-Base interactions energy: -816.875
where: short stacking energy: -346.773
Base-Backbone interact. energy: -2.148
local terms energy: -335.713547
where:
bonds (distance) C4'-P energy: -53.820
bonds (distance) P-C4' energy: -67.461
flat angles C4'-P-C4' energy: -73.353
flat angles P-C4'-P energy: -42.329
tors. eta vs tors. theta energy: -98.750
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -1019.593978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.593978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.597469 (E_RNA)
where:
Base-Base interactions energy: -687.637
where: short stacking energy: -305.098
Base-Backbone interact. energy: -0.934
local terms energy: -332.025773
where:
bonds (distance) C4'-P energy: -60.699
bonds (distance) P-C4' energy: -72.998
flat angles C4'-P-C4' energy: -72.560
flat angles P-C4'-P energy: -47.281
tors. eta vs tors. theta energy: -78.488
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -1056.190520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.190520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.671533 (E_RNA)
where:
Base-Base interactions energy: -742.124
where: short stacking energy: -288.917
Base-Backbone interact. energy: 0.585
local terms energy: -315.132355
where:
bonds (distance) C4'-P energy: -60.692
bonds (distance) P-C4' energy: -57.018
flat angles C4'-P-C4' energy: -66.116
flat angles P-C4'-P energy: -52.587
tors. eta vs tors. theta energy: -78.719
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -885.765927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.765927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.005425 (E_RNA)
where:
Base-Base interactions energy: -610.327
where: short stacking energy: -253.785
Base-Backbone interact. energy: 1.947
local terms energy: -277.625772
where:
bonds (distance) C4'-P energy: -49.638
bonds (distance) P-C4' energy: -65.018
flat angles C4'-P-C4' energy: -66.760
flat angles P-C4'-P energy: -36.932
tors. eta vs tors. theta energy: -59.279
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -829.562775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.562775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.307957 (E_RNA)
where:
Base-Base interactions energy: -555.911
where: short stacking energy: -240.761
Base-Backbone interact. energy: -0.266
local terms energy: -274.130786
where:
bonds (distance) C4'-P energy: -58.774
bonds (distance) P-C4' energy: -53.622
flat angles C4'-P-C4' energy: -67.265
flat angles P-C4'-P energy: -37.003
tors. eta vs tors. theta energy: -57.467
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: 9, replica: 5
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -798.942581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.942581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.675786 (E_RNA)
where:
Base-Base interactions energy: -532.367
where: short stacking energy: -223.438
Base-Backbone interact. energy: -1.434
local terms energy: -266.874000
where:
bonds (distance) C4'-P energy: -59.604
bonds (distance) P-C4' energy: -54.864
flat angles C4'-P-C4' energy: -57.553
flat angles P-C4'-P energy: -30.689
tors. eta vs tors. theta energy: -64.164
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -737.834582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.834582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.337381 (E_RNA)
where:
Base-Base interactions energy: -515.825
where: short stacking energy: -227.413
Base-Backbone interact. energy: -1.880
local terms energy: -223.632510
where:
bonds (distance) C4'-P energy: -47.861
bonds (distance) P-C4' energy: -52.255
flat angles C4'-P-C4' energy: -50.148
flat angles P-C4'-P energy: -22.785
tors. eta vs tors. theta energy: -50.584
Dist. restrs. and SS energy: 3.503 (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: 9
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -1222.576676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.576676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.973205 (E_RNA)
where:
Base-Base interactions energy: -849.340
where: short stacking energy: -364.881
Base-Backbone interact. energy: 0.348
local terms energy: -374.981629
where:
bonds (distance) C4'-P energy: -72.988
bonds (distance) P-C4' energy: -69.959
flat angles C4'-P-C4' energy: -77.669
flat angles P-C4'-P energy: -53.131
tors. eta vs tors. theta energy: -101.234
Dist. restrs. and SS energy: 1.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -1206.755815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.755815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.043964 (E_RNA)
where:
Base-Base interactions energy: -844.708
where: short stacking energy: -337.583
Base-Backbone interact. energy: -1.441
local terms energy: -360.894741
where:
bonds (distance) C4'-P energy: -60.637
bonds (distance) P-C4' energy: -72.973
flat angles C4'-P-C4' energy: -79.852
flat angles P-C4'-P energy: -48.667
tors. eta vs tors. theta energy: -98.766
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -1182.570030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.570030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.139900 (E_RNA)
where:
Base-Base interactions energy: -845.039
where: short stacking energy: -337.008
Base-Backbone interact. energy: -1.177
local terms energy: -336.924406
where:
bonds (distance) C4'-P energy: -56.409
bonds (distance) P-C4' energy: -68.396
flat angles C4'-P-C4' energy: -66.920
flat angles P-C4'-P energy: -53.229
tors. eta vs tors. theta energy: -91.971
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: 4, replica: 4
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -1125.509504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.509504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.923397 (E_RNA)
where:
Base-Base interactions energy: -774.266
where: short stacking energy: -333.869
Base-Backbone interact. energy: -0.787
local terms energy: -350.870001
where:
bonds (distance) C4'-P energy: -61.897
bonds (distance) P-C4' energy: -67.679
flat angles C4'-P-C4' energy: -75.152
flat angles P-C4'-P energy: -48.401
tors. eta vs tors. theta energy: -97.740
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: 8
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -998.760800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.760800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.183315 (E_RNA)
where:
Base-Base interactions energy: -668.257
where: short stacking energy: -287.679
Base-Backbone interact. energy: 1.587
local terms energy: -332.513608
where:
bonds (distance) C4'-P energy: -53.829
bonds (distance) P-C4' energy: -67.638
flat angles C4'-P-C4' energy: -76.801
flat angles P-C4'-P energy: -54.097
tors. eta vs tors. theta energy: -80.149
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: 7
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -985.404793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.404793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.172456 (E_RNA)
where:
Base-Base interactions energy: -674.101
where: short stacking energy: -284.993
Base-Backbone interact. energy: -0.752
local terms energy: -311.319965
where:
bonds (distance) C4'-P energy: -58.918
bonds (distance) P-C4' energy: -71.628
flat angles C4'-P-C4' energy: -72.144
flat angles P-C4'-P energy: -39.259
tors. eta vs tors. theta energy: -69.371
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -840.056731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.056731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.084563 (E_RNA)
where:
Base-Base interactions energy: -569.000
where: short stacking energy: -234.471
Base-Backbone interact. energy: -0.650
local terms energy: -272.434670
where:
bonds (distance) C4'-P energy: -63.373
bonds (distance) P-C4' energy: -56.328
flat angles C4'-P-C4' energy: -63.475
flat angles P-C4'-P energy: -42.303
tors. eta vs tors. theta energy: -46.956
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: 8, replica: 5
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -846.041301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.041301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.009183 (E_RNA)
where:
Base-Base interactions energy: -568.756
where: short stacking energy: -241.146
Base-Backbone interact. energy: -0.469
local terms energy: -277.784304
where:
bonds (distance) C4'-P energy: -59.008
bonds (distance) P-C4' energy: -60.943
flat angles C4'-P-C4' energy: -65.354
flat angles P-C4'-P energy: -31.631
tors. eta vs tors. theta energy: -60.849
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: 9, replica: 3
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -808.036361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.036361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.202373 (E_RNA)
where:
Base-Base interactions energy: -562.913
where: short stacking energy: -231.401
Base-Backbone interact. energy: -0.905
local terms energy: -246.384873
where:
bonds (distance) C4'-P energy: -56.714
bonds (distance) P-C4' energy: -58.047
flat angles C4'-P-C4' energy: -47.430
flat angles P-C4'-P energy: -32.394
tors. eta vs tors. theta energy: -51.801
Dist. restrs. and SS energy: 2.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -733.922788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.922788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.865684 (E_RNA)
where:
Base-Base interactions energy: -469.902
where: short stacking energy: -193.838
Base-Backbone interact. energy: -0.529
local terms energy: -264.435189
where:
bonds (distance) C4'-P energy: -66.375
bonds (distance) P-C4' energy: -58.293
flat angles C4'-P-C4' energy: -47.672
flat angles P-C4'-P energy: -35.549
tors. eta vs tors. theta energy: -56.547
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -1208.894991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.894991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.199990 (E_RNA)
where:
Base-Base interactions energy: -837.362
where: short stacking energy: -344.560
Base-Backbone interact. energy: -2.126
local terms energy: -369.712360
where:
bonds (distance) C4'-P energy: -65.752
bonds (distance) P-C4' energy: -71.642
flat angles C4'-P-C4' energy: -79.542
flat angles P-C4'-P energy: -50.824
tors. eta vs tors. theta energy: -101.953
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -1200.827081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.827081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.546307 (E_RNA)
where:
Base-Base interactions energy: -828.759
where: short stacking energy: -342.082
Base-Backbone interact. energy: -2.659
local terms energy: -370.128452
where:
bonds (distance) C4'-P energy: -68.636
bonds (distance) P-C4' energy: -68.956
flat angles C4'-P-C4' energy: -76.738
flat angles P-C4'-P energy: -46.796
tors. eta vs tors. theta energy: -109.003
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: 3, replica: 10
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -1183.746874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.746874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.008573 (E_RNA)
where:
Base-Base interactions energy: -838.724
where: short stacking energy: -334.060
Base-Backbone interact. energy: 0.484
local terms energy: -345.768489
where:
bonds (distance) C4'-P energy: -60.966
bonds (distance) P-C4' energy: -69.687
flat angles C4'-P-C4' energy: -76.729
flat angles P-C4'-P energy: -48.822
tors. eta vs tors. theta energy: -89.564
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: 4, replica: 4
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -1135.280745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.280745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.374328 (E_RNA)
where:
Base-Base interactions energy: -785.383
where: short stacking energy: -353.911
Base-Backbone interact. energy: 3.085
local terms energy: -353.075804
where:
bonds (distance) C4'-P energy: -54.773
bonds (distance) P-C4' energy: -69.007
flat angles C4'-P-C4' energy: -80.439
flat angles P-C4'-P energy: -49.233
tors. eta vs tors. theta energy: -99.624
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -979.240256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.240256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.803115 (E_RNA)
where:
Base-Base interactions energy: -664.984
where: short stacking energy: -285.343
Base-Backbone interact. energy: -0.400
local terms energy: -314.419116
where:
bonds (distance) C4'-P energy: -65.069
bonds (distance) P-C4' energy: -61.542
flat angles C4'-P-C4' energy: -73.012
flat angles P-C4'-P energy: -37.199
tors. eta vs tors. theta energy: -77.598
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -991.683042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.683042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.498824 (E_RNA)
where:
Base-Base interactions energy: -699.961
where: short stacking energy: -299.001
Base-Backbone interact. energy: -0.294
local terms energy: -292.244082
where:
bonds (distance) C4'-P energy: -57.046
bonds (distance) P-C4' energy: -51.631
flat angles C4'-P-C4' energy: -66.199
flat angles P-C4'-P energy: -41.673
tors. eta vs tors. theta energy: -75.695
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: 7, replica: 5
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -915.351340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.351340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.608431 (E_RNA)
where:
Base-Base interactions energy: -627.419
where: short stacking energy: -249.850
Base-Backbone interact. energy: -1.242
local terms energy: -286.948150
where:
bonds (distance) C4'-P energy: -61.199
bonds (distance) P-C4' energy: -63.055
flat angles C4'-P-C4' energy: -54.365
flat angles P-C4'-P energy: -42.807
tors. eta vs tors. theta energy: -65.522
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -820.247478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.247478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.228400 (E_RNA)
where:
Base-Base interactions energy: -565.237
where: short stacking energy: -235.883
Base-Backbone interact. energy: 0.108
local terms energy: -256.099356
where:
bonds (distance) C4'-P energy: -54.455
bonds (distance) P-C4' energy: -54.141
flat angles C4'-P-C4' energy: -65.013
flat angles P-C4'-P energy: -37.542
tors. eta vs tors. theta energy: -44.948
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -805.215528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.215528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.758166 (E_RNA)
where:
Base-Base interactions energy: -514.742
where: short stacking energy: -219.409
Base-Backbone interact. energy: -0.569
local terms energy: -291.447254
where:
bonds (distance) C4'-P energy: -56.228
bonds (distance) P-C4' energy: -68.509
flat angles C4'-P-C4' energy: -69.370
flat angles P-C4'-P energy: -43.537
tors. eta vs tors. theta energy: -53.803
Dist. restrs. and SS energy: 1.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -747.127171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.127171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.431565 (E_RNA)
where:
Base-Base interactions energy: -492.623
where: short stacking energy: -201.681
Base-Backbone interact. energy: 4.581
local terms energy: -260.389481
where:
bonds (distance) C4'-P energy: -65.620
bonds (distance) P-C4' energy: -51.129
flat angles C4'-P-C4' energy: -55.994
flat angles P-C4'-P energy: -38.751
tors. eta vs tors. theta energy: -48.896
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: 1, replica: 2
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -1191.658303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.658303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.167392 (E_RNA)
where:
Base-Base interactions energy: -846.414
where: short stacking energy: -356.155
Base-Backbone interact. energy: -1.650
local terms energy: -344.104312
where:
bonds (distance) C4'-P energy: -52.295
bonds (distance) P-C4' energy: -60.118
flat angles C4'-P-C4' energy: -77.314
flat angles P-C4'-P energy: -56.789
tors. eta vs tors. theta energy: -97.588
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: 2, replica: 10
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -1184.433028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.433028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.860599 (E_RNA)
where:
Base-Base interactions energy: -839.505
where: short stacking energy: -353.198
Base-Backbone interact. energy: 0.631
local terms energy: -345.987058
where:
bonds (distance) C4'-P energy: -71.637
bonds (distance) P-C4' energy: -53.898
flat angles C4'-P-C4' energy: -75.778
flat angles P-C4'-P energy: -49.055
tors. eta vs tors. theta energy: -95.618
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -1170.533760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.533760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.126193 (E_RNA)
where:
Base-Base interactions energy: -811.826
where: short stacking energy: -329.459
Base-Backbone interact. energy: 0.408
local terms energy: -359.707593
where:
bonds (distance) C4'-P energy: -61.704
bonds (distance) P-C4' energy: -65.087
flat angles C4'-P-C4' energy: -80.123
flat angles P-C4'-P energy: -58.448
tors. eta vs tors. theta energy: -94.345
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: 4
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -1130.859505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.859505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.330819 (E_RNA)
where:
Base-Base interactions energy: -791.489
where: short stacking energy: -338.764
Base-Backbone interact. energy: -1.466
local terms energy: -338.376097
where:
bonds (distance) C4'-P energy: -51.137
bonds (distance) P-C4' energy: -67.723
flat angles C4'-P-C4' energy: -74.353
flat angles P-C4'-P energy: -49.876
tors. eta vs tors. theta energy: -95.286
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -1015.052188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.052188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.691785 (E_RNA)
where:
Base-Base interactions energy: -684.775
where: short stacking energy: -305.172
Base-Backbone interact. energy: -0.851
local terms energy: -330.066205
where:
bonds (distance) C4'-P energy: -65.638
bonds (distance) P-C4' energy: -77.344
flat angles C4'-P-C4' energy: -62.748
flat angles P-C4'-P energy: -40.467
tors. eta vs tors. theta energy: -83.868
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -1038.746155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.746155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.958125 (E_RNA)
where:
Base-Base interactions energy: -718.211
where: short stacking energy: -298.338
Base-Backbone interact. energy: -1.369
local terms energy: -319.377812
where:
bonds (distance) C4'-P energy: -62.715
bonds (distance) P-C4' energy: -62.081
flat angles C4'-P-C4' energy: -64.206
flat angles P-C4'-P energy: -43.284
tors. eta vs tors. theta energy: -87.093
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -927.941758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.941758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.785396 (E_RNA)
where:
Base-Base interactions energy: -615.928
where: short stacking energy: -283.472
Base-Backbone interact. energy: -1.470
local terms energy: -311.386787
where:
bonds (distance) C4'-P energy: -57.055
bonds (distance) P-C4' energy: -65.099
flat angles C4'-P-C4' energy: -63.172
flat angles P-C4'-P energy: -47.090
tors. eta vs tors. theta energy: -78.971
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: 8, replica: 1
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -848.252068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.252068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.253266 (E_RNA)
where:
Base-Base interactions energy: -585.027
where: short stacking energy: -242.850
Base-Backbone interact. energy: -1.780
local terms energy: -262.447151
where:
bonds (distance) C4'-P energy: -62.923
bonds (distance) P-C4' energy: -63.073
flat angles C4'-P-C4' energy: -58.855
flat angles P-C4'-P energy: -26.326
tors. eta vs tors. theta energy: -51.271
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -809.770606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.770606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.099267 (E_RNA)
where:
Base-Base interactions energy: -555.999
where: short stacking energy: -229.523
Base-Backbone interact. energy: 0.549
local terms energy: -254.649757
where:
bonds (distance) C4'-P energy: -48.682
bonds (distance) P-C4' energy: -60.699
flat angles C4'-P-C4' energy: -50.676
flat angles P-C4'-P energy: -36.402
tors. eta vs tors. theta energy: -58.190
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -713.526797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.526797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.495728 (E_RNA)
where:
Base-Base interactions energy: -473.887
where: short stacking energy: -188.646
Base-Backbone interact. energy: 4.531
local terms energy: -245.140049
where:
bonds (distance) C4'-P energy: -50.201
bonds (distance) P-C4' energy: -57.433
flat angles C4'-P-C4' energy: -61.538
flat angles P-C4'-P energy: -35.625
tors. eta vs tors. theta energy: -40.343
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -1223.555120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.555120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.672067 (E_RNA)
where:
Base-Base interactions energy: -855.328
where: short stacking energy: -353.174
Base-Backbone interact. energy: -3.016
local terms energy: -365.327501
where:
bonds (distance) C4'-P energy: -77.171
bonds (distance) P-C4' energy: -68.179
flat angles C4'-P-C4' energy: -74.545
flat angles P-C4'-P energy: -51.962
tors. eta vs tors. theta energy: -93.470
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -1195.132492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.132492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.539236 (E_RNA)
where:
Base-Base interactions energy: -837.414
where: short stacking energy: -346.621
Base-Backbone interact. energy: 0.178
local terms energy: -358.302681
where:
bonds (distance) C4'-P energy: -61.322
bonds (distance) P-C4' energy: -66.225
flat angles C4'-P-C4' energy: -83.466
flat angles P-C4'-P energy: -48.100
tors. eta vs tors. theta energy: -99.190
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: 9
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -1162.350491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.350491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.623962 (E_RNA)
where:
Base-Base interactions energy: -795.786
where: short stacking energy: -341.559
Base-Backbone interact. energy: -1.529
local terms energy: -365.308358
where:
bonds (distance) C4'-P energy: -68.254
bonds (distance) P-C4' energy: -65.397
flat angles C4'-P-C4' energy: -73.426
flat angles P-C4'-P energy: -56.816
tors. eta vs tors. theta energy: -101.414
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -1130.881328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.881328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.946277 (E_RNA)
where:
Base-Base interactions energy: -785.951
where: short stacking energy: -330.526
Base-Backbone interact. energy: -0.494
local terms energy: -345.501195
where:
bonds (distance) C4'-P energy: -61.984
bonds (distance) P-C4' energy: -72.675
flat angles C4'-P-C4' energy: -72.118
flat angles P-C4'-P energy: -48.129
tors. eta vs tors. theta energy: -90.595
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -1029.198523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.198523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.504378 (E_RNA)
where:
Base-Base interactions energy: -699.823
where: short stacking energy: -307.015
Base-Backbone interact. energy: 0.646
local terms energy: -330.327552
where:
bonds (distance) C4'-P energy: -70.337
bonds (distance) P-C4' energy: -60.423
flat angles C4'-P-C4' energy: -77.489
flat angles P-C4'-P energy: -40.207
tors. eta vs tors. theta energy: -81.872
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -956.708799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.708799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.473756 (E_RNA)
where:
Base-Base interactions energy: -651.772
where: short stacking energy: -271.326
Base-Backbone interact. energy: 0.295
local terms energy: -305.997222
where:
bonds (distance) C4'-P energy: -62.418
bonds (distance) P-C4' energy: -55.364
flat angles C4'-P-C4' energy: -72.459
flat angles P-C4'-P energy: -52.462
tors. eta vs tors. theta energy: -63.295
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: 7, replica: 1
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -856.929296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.929296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.186615 (E_RNA)
where:
Base-Base interactions energy: -568.408
where: short stacking energy: -241.335
Base-Backbone interact. energy: -0.580
local terms energy: -288.199045
where:
bonds (distance) C4'-P energy: -65.948
bonds (distance) P-C4' energy: -61.000
flat angles C4'-P-C4' energy: -69.264
flat angles P-C4'-P energy: -36.319
tors. eta vs tors. theta energy: -55.668
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -883.040649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.040649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.583491 (E_RNA)
where:
Base-Base interactions energy: -589.597
where: short stacking energy: -262.846
Base-Backbone interact. energy: -1.119
local terms energy: -292.867592
where:
bonds (distance) C4'-P energy: -63.053
bonds (distance) P-C4' energy: -58.908
flat angles C4'-P-C4' energy: -68.059
flat angles P-C4'-P energy: -41.373
tors. eta vs tors. theta energy: -61.474
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -743.083403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.083403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.582107 (E_RNA)
where:
Base-Base interactions energy: -519.865
where: short stacking energy: -222.850
Base-Backbone interact. energy: 1.277
local terms energy: -224.994148
where:
bonds (distance) C4'-P energy: -44.279
bonds (distance) P-C4' energy: -44.801
flat angles C4'-P-C4' energy: -58.047
flat angles P-C4'-P energy: -35.222
tors. eta vs tors. theta energy: -42.645
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: 10, replica: 3
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -757.756827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.756827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.546404 (E_RNA)
where:
Base-Base interactions energy: -515.070
where: short stacking energy: -216.567
Base-Backbone interact. energy: -0.085
local terms energy: -244.391118
where:
bonds (distance) C4'-P energy: -44.425
bonds (distance) P-C4' energy: -48.146
flat angles C4'-P-C4' energy: -59.697
flat angles P-C4'-P energy: -41.350
tors. eta vs tors. theta energy: -50.773
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -1235.428968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.428968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.730959 (E_RNA)
where:
Base-Base interactions energy: -862.416
where: short stacking energy: -359.043
Base-Backbone interact. energy: -1.917
local terms energy: -371.398508
where:
bonds (distance) C4'-P energy: -66.344
bonds (distance) P-C4' energy: -70.885
flat angles C4'-P-C4' energy: -79.923
flat angles P-C4'-P energy: -54.313
tors. eta vs tors. theta energy: -99.933
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -1208.332135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.332135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.751155 (E_RNA)
where:
Base-Base interactions energy: -841.468
where: short stacking energy: -330.993
Base-Backbone interact. energy: -1.899
local terms energy: -365.384696
where:
bonds (distance) C4'-P energy: -74.335
bonds (distance) P-C4' energy: -65.127
flat angles C4'-P-C4' energy: -78.992
flat angles P-C4'-P energy: -54.881
tors. eta vs tors. theta energy: -92.049
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: 3, replica: 9
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -1177.755361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.755361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.262941 (E_RNA)
where:
Base-Base interactions energy: -835.515
where: short stacking energy: -346.572
Base-Backbone interact. energy: 2.587
local terms energy: -345.335297
where:
bonds (distance) C4'-P energy: -58.562
bonds (distance) P-C4' energy: -67.842
flat angles C4'-P-C4' energy: -72.585
flat angles P-C4'-P energy: -41.770
tors. eta vs tors. theta energy: -104.576
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: 4, replica: 4
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -1104.870413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.870413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.887386 (E_RNA)
where:
Base-Base interactions energy: -774.657
where: short stacking energy: -325.026
Base-Backbone interact. energy: 1.901
local terms energy: -333.131977
where:
bonds (distance) C4'-P energy: -55.991
bonds (distance) P-C4' energy: -62.862
flat angles C4'-P-C4' energy: -72.060
flat angles P-C4'-P energy: -47.750
tors. eta vs tors. theta energy: -94.469
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: 5, replica: 8
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -1070.740430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.740430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.365366 (E_RNA)
where:
Base-Base interactions energy: -716.618
where: short stacking energy: -305.649
Base-Backbone interact. energy: -1.227
local terms energy: -353.519732
where:
bonds (distance) C4'-P energy: -56.018
bonds (distance) P-C4' energy: -69.030
flat angles C4'-P-C4' energy: -78.847
flat angles P-C4'-P energy: -51.565
tors. eta vs tors. theta energy: -98.060
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: 6, replica: 1
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -883.669398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.669398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.710793 (E_RNA)
where:
Base-Base interactions energy: -580.761
where: short stacking energy: -260.366
Base-Backbone interact. energy: -1.600
local terms energy: -302.350636
where:
bonds (distance) C4'-P energy: -62.958
bonds (distance) P-C4' energy: -67.823
flat angles C4'-P-C4' energy: -59.781
flat angles P-C4'-P energy: -48.779
tors. eta vs tors. theta energy: -63.009
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: 7, replica: 7
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -955.109870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.109870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.570064 (E_RNA)
where:
Base-Base interactions energy: -661.059
where: short stacking energy: -273.799
Base-Backbone interact. energy: 2.519
local terms energy: -297.030548
where:
bonds (distance) C4'-P energy: -54.149
bonds (distance) P-C4' energy: -62.553
flat angles C4'-P-C4' energy: -68.163
flat angles P-C4'-P energy: -40.850
tors. eta vs tors. theta energy: -71.315
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: 8, replica: 5
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -826.143250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.143250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.211684 (E_RNA)
where:
Base-Base interactions energy: -562.141
where: short stacking energy: -230.576
Base-Backbone interact. energy: -0.330
local terms energy: -264.740748
where:
bonds (distance) C4'-P energy: -54.815
bonds (distance) P-C4' energy: -55.630
flat angles C4'-P-C4' energy: -62.543
flat angles P-C4'-P energy: -28.635
tors. eta vs tors. theta energy: -63.117
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -747.861012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.861012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.941449 (E_RNA)
where:
Base-Base interactions energy: -497.888
where: short stacking energy: -205.499
Base-Backbone interact. energy: -1.532
local terms energy: -253.521627
where:
bonds (distance) C4'-P energy: -54.105
bonds (distance) P-C4' energy: -52.729
flat angles C4'-P-C4' energy: -62.454
flat angles P-C4'-P energy: -44.964
tors. eta vs tors. theta energy: -39.269
Dist. restrs. and SS energy: 5.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -747.171045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.171045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.843752 (E_RNA)
where:
Base-Base interactions energy: -485.607
where: short stacking energy: -204.256
Base-Backbone interact. energy: -2.586
local terms energy: -259.651058
where:
bonds (distance) C4'-P energy: -60.312
bonds (distance) P-C4' energy: -62.825
flat angles C4'-P-C4' energy: -55.661
flat angles P-C4'-P energy: -36.291
tors. eta vs tors. theta energy: -44.561
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: 1, replica: 10
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -1218.421051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.421051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.880875 (E_RNA)
where:
Base-Base interactions energy: -878.812
where: short stacking energy: -354.639
Base-Backbone interact. energy: -3.735
local terms energy: -336.334279
where:
bonds (distance) C4'-P energy: -59.854
bonds (distance) P-C4' energy: -53.372
flat angles C4'-P-C4' energy: -69.256
flat angles P-C4'-P energy: -54.562
tors. eta vs tors. theta energy: -99.290
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: 2, replica: 2
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -1185.880491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.880491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.114526 (E_RNA)
where:
Base-Base interactions energy: -828.866
where: short stacking energy: -342.639
Base-Backbone interact. energy: -1.110
local terms energy: -356.138485
where:
bonds (distance) C4'-P energy: -68.533
bonds (distance) P-C4' energy: -75.958
flat angles C4'-P-C4' energy: -72.835
flat angles P-C4'-P energy: -42.476
tors. eta vs tors. theta energy: -96.337
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -1161.922500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.922500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.612697 (E_RNA)
where:
Base-Base interactions energy: -795.067
where: short stacking energy: -339.521
Base-Backbone interact. energy: -1.060
local terms energy: -369.486114
where:
bonds (distance) C4'-P energy: -74.456
bonds (distance) P-C4' energy: -68.830
flat angles C4'-P-C4' energy: -74.782
flat angles P-C4'-P energy: -48.089
tors. eta vs tors. theta energy: -103.330
Dist. restrs. and SS energy: 3.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -1107.712148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.712148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.120832 (E_RNA)
where:
Base-Base interactions energy: -763.165
where: short stacking energy: -331.255
Base-Backbone interact. energy: -1.556
local terms energy: -343.399026
where:
bonds (distance) C4'-P energy: -66.753
bonds (distance) P-C4' energy: -68.900
flat angles C4'-P-C4' energy: -74.195
flat angles P-C4'-P energy: -38.962
tors. eta vs tors. theta energy: -94.589
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -1069.250139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.250139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.029503 (E_RNA)
where:
Base-Base interactions energy: -718.112
where: short stacking energy: -308.947
Base-Backbone interact. energy: 0.054
local terms energy: -351.971277
where:
bonds (distance) C4'-P energy: -65.875
bonds (distance) P-C4' energy: -69.124
flat angles C4'-P-C4' energy: -75.732
flat angles P-C4'-P energy: -48.970
tors. eta vs tors. theta energy: -92.269
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: 1
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -892.614552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.614552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.944983 (E_RNA)
where:
Base-Base interactions energy: -590.656
where: short stacking energy: -244.980
Base-Backbone interact. energy: -2.032
local terms energy: -300.257094
where:
bonds (distance) C4'-P energy: -65.418
bonds (distance) P-C4' energy: -68.186
flat angles C4'-P-C4' energy: -65.471
flat angles P-C4'-P energy: -42.725
tors. eta vs tors. theta energy: -58.457
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: 7, replica: 7
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -944.064032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.064032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.376707 (E_RNA)
where:
Base-Base interactions energy: -650.738
where: short stacking energy: -273.532
Base-Backbone interact. energy: -0.918
local terms energy: -293.720302
where:
bonds (distance) C4'-P energy: -54.890
bonds (distance) P-C4' energy: -64.581
flat angles C4'-P-C4' energy: -67.234
flat angles P-C4'-P energy: -36.263
tors. eta vs tors. theta energy: -70.752
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -848.659596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.659596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.415004 (E_RNA)
where:
Base-Base interactions energy: -578.056
where: short stacking energy: -241.785
Base-Backbone interact. energy: -0.692
local terms energy: -270.666659
where:
bonds (distance) C4'-P energy: -64.289
bonds (distance) P-C4' energy: -52.660
flat angles C4'-P-C4' energy: -68.153
flat angles P-C4'-P energy: -24.070
tors. eta vs tors. theta energy: -61.496
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: 9, replica: 6
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -753.560729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.560729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.715431 (E_RNA)
where:
Base-Base interactions energy: -500.775
where: short stacking energy: -203.124
Base-Backbone interact. energy: -0.425
local terms energy: -257.514882
where:
bonds (distance) C4'-P energy: -60.251
bonds (distance) P-C4' energy: -49.306
flat angles C4'-P-C4' energy: -65.222
flat angles P-C4'-P energy: -34.353
tors. eta vs tors. theta energy: -48.382
Dist. restrs. and SS energy: 5.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -735.245855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.245855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.624061 (E_RNA)
where:
Base-Base interactions energy: -491.766
where: short stacking energy: -188.115
Base-Backbone interact. energy: -1.029
local terms energy: -242.828749
where:
bonds (distance) C4'-P energy: -51.591
bonds (distance) P-C4' energy: -64.194
flat angles C4'-P-C4' energy: -61.119
flat angles P-C4'-P energy: -30.588
tors. eta vs tors. theta energy: -35.337
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -1248.854631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.854631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.096913 (E_RNA)
where:
Base-Base interactions energy: -883.045
where: short stacking energy: -359.988
Base-Backbone interact. energy: -2.220
local terms energy: -363.831833
where:
bonds (distance) C4'-P energy: -57.923
bonds (distance) P-C4' energy: -68.501
flat angles C4'-P-C4' energy: -83.759
flat angles P-C4'-P energy: -53.148
tors. eta vs tors. theta energy: -100.502
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -1183.872910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.872910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.299595 (E_RNA)
where:
Base-Base interactions energy: -826.973
where: short stacking energy: -355.690
Base-Backbone interact. energy: -1.339
local terms energy: -355.987659
where:
bonds (distance) C4'-P energy: -65.875
bonds (distance) P-C4' energy: -68.021
flat angles C4'-P-C4' energy: -69.515
flat angles P-C4'-P energy: -51.882
tors. eta vs tors. theta energy: -100.695
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -1156.332438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.332438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.096827 (E_RNA)
where:
Base-Base interactions energy: -793.561
where: short stacking energy: -336.183
Base-Backbone interact. energy: -2.123
local terms energy: -361.412737
where:
bonds (distance) C4'-P energy: -63.008
bonds (distance) P-C4' energy: -73.506
flat angles C4'-P-C4' energy: -81.084
flat angles P-C4'-P energy: -49.353
tors. eta vs tors. theta energy: -94.462
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: 4
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -1103.175812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.175812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.420591 (E_RNA)
where:
Base-Base interactions energy: -769.691
where: short stacking energy: -315.944
Base-Backbone interact. energy: 1.081
local terms energy: -334.810711
where:
bonds (distance) C4'-P energy: -65.435
bonds (distance) P-C4' energy: -65.073
flat angles C4'-P-C4' energy: -75.209
flat angles P-C4'-P energy: -46.630
tors. eta vs tors. theta energy: -82.464
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -1050.691094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.691094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.393557 (E_RNA)
where:
Base-Base interactions energy: -730.337
where: short stacking energy: -310.605
Base-Backbone interact. energy: -1.293
local terms energy: -319.763370
where:
bonds (distance) C4'-P energy: -51.191
bonds (distance) P-C4' energy: -63.046
flat angles C4'-P-C4' energy: -60.832
flat angles P-C4'-P energy: -50.450
tors. eta vs tors. theta energy: -94.243
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: 6, replica: 7
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -958.020675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.020675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.712484 (E_RNA)
where:
Base-Base interactions energy: -674.525
where: short stacking energy: -284.063
Base-Backbone interact. energy: -1.913
local terms energy: -282.274552
where:
bonds (distance) C4'-P energy: -51.798
bonds (distance) P-C4' energy: -55.897
flat angles C4'-P-C4' energy: -68.653
flat angles P-C4'-P energy: -37.564
tors. eta vs tors. theta energy: -68.362
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -872.034857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.034857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.964400 (E_RNA)
where:
Base-Base interactions energy: -585.695
where: short stacking energy: -249.276
Base-Backbone interact. energy: 1.254
local terms energy: -288.523108
where:
bonds (distance) C4'-P energy: -59.647
bonds (distance) P-C4' energy: -62.184
flat angles C4'-P-C4' energy: -68.015
flat angles P-C4'-P energy: -37.992
tors. eta vs tors. theta energy: -60.685
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: 8, replica: 5
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -901.341071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.341071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.627470 (E_RNA)
where:
Base-Base interactions energy: -632.905
where: short stacking energy: -249.521
Base-Backbone interact. energy: -0.861
local terms energy: -267.861286
where:
bonds (distance) C4'-P energy: -52.949
bonds (distance) P-C4' energy: -59.231
flat angles C4'-P-C4' energy: -55.733
flat angles P-C4'-P energy: -39.310
tors. eta vs tors. theta energy: -60.637
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -743.557461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.557461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.851852 (E_RNA)
where:
Base-Base interactions energy: -494.058
where: short stacking energy: -205.504
Base-Backbone interact. energy: -0.379
local terms energy: -250.414801
where:
bonds (distance) C4'-P energy: -53.819
bonds (distance) P-C4' energy: -60.764
flat angles C4'-P-C4' energy: -58.190
flat angles P-C4'-P energy: -32.835
tors. eta vs tors. theta energy: -44.808
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -744.587440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.587440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.116612 (E_RNA)
where:
Base-Base interactions energy: -483.017
where: short stacking energy: -207.946
Base-Backbone interact. energy: 0.436
local terms energy: -262.535627
where:
bonds (distance) C4'-P energy: -58.968
bonds (distance) P-C4' energy: -49.017
flat angles C4'-P-C4' energy: -57.123
flat angles P-C4'-P energy: -41.052
tors. eta vs tors. theta energy: -56.376
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -1202.768350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.768350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.108014 (E_RNA)
where:
Base-Base interactions energy: -829.506
where: short stacking energy: -350.456
Base-Backbone interact. energy: -2.041
local terms energy: -371.560586
where:
bonds (distance) C4'-P energy: -69.443
bonds (distance) P-C4' energy: -71.256
flat angles C4'-P-C4' energy: -78.610
flat angles P-C4'-P energy: -52.948
tors. eta vs tors. theta energy: -99.304
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -1229.485424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.485424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.046979 (E_RNA)
where:
Base-Base interactions energy: -868.247
where: short stacking energy: -345.636
Base-Backbone interact. energy: -2.812
local terms energy: -358.987867
where:
bonds (distance) C4'-P energy: -58.404
bonds (distance) P-C4' energy: -75.517
flat angles C4'-P-C4' energy: -73.779
flat angles P-C4'-P energy: -49.141
tors. eta vs tors. theta energy: -102.148
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: 3, replica: 2
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -1145.947373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.947373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.269439 (E_RNA)
where:
Base-Base interactions energy: -819.357
where: short stacking energy: -335.800
Base-Backbone interact. energy: -2.607
local terms energy: -324.305342
where:
bonds (distance) C4'-P energy: -53.734
bonds (distance) P-C4' energy: -57.804
flat angles C4'-P-C4' energy: -74.898
flat angles P-C4'-P energy: -43.652
tors. eta vs tors. theta energy: -94.217
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -1135.953409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.953409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.676482 (E_RNA)
where:
Base-Base interactions energy: -799.855
where: short stacking energy: -345.626
Base-Backbone interact. energy: -0.948
local terms energy: -335.872690
where:
bonds (distance) C4'-P energy: -62.057
bonds (distance) P-C4' energy: -54.632
flat angles C4'-P-C4' energy: -72.769
flat angles P-C4'-P energy: -54.502
tors. eta vs tors. theta energy: -91.912
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -1042.371331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.371331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.926232 (E_RNA)
where:
Base-Base interactions energy: -705.342
where: short stacking energy: -313.265
Base-Backbone interact. energy: 0.388
local terms energy: -337.972117
where:
bonds (distance) C4'-P energy: -69.398
bonds (distance) P-C4' energy: -47.707
flat angles C4'-P-C4' energy: -73.242
flat angles P-C4'-P energy: -49.963
tors. eta vs tors. theta energy: -97.663
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -996.045029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.045029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.558120 (E_RNA)
where:
Base-Base interactions energy: -687.226
where: short stacking energy: -280.579
Base-Backbone interact. energy: -0.066
local terms energy: -309.265637
where:
bonds (distance) C4'-P energy: -52.936
bonds (distance) P-C4' energy: -63.091
flat angles C4'-P-C4' energy: -72.492
flat angles P-C4'-P energy: -47.520
tors. eta vs tors. theta energy: -73.226
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: 5
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -902.647618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.647618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.771663 (E_RNA)
where:
Base-Base interactions energy: -622.484
where: short stacking energy: -270.568
Base-Backbone interact. energy: -2.091
local terms energy: -279.197443
where:
bonds (distance) C4'-P energy: -62.171
bonds (distance) P-C4' energy: -57.801
flat angles C4'-P-C4' energy: -63.957
flat angles P-C4'-P energy: -31.943
tors. eta vs tors. theta energy: -63.325
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: 8, replica: 1
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -835.542387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.542387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.066641 (E_RNA)
where:
Base-Base interactions energy: -553.409
where: short stacking energy: -243.031
Base-Backbone interact. energy: -0.848
local terms energy: -282.808917
where:
bonds (distance) C4'-P energy: -65.440
bonds (distance) P-C4' energy: -64.282
flat angles C4'-P-C4' energy: -59.683
flat angles P-C4'-P energy: -30.767
tors. eta vs tors. theta energy: -62.637
Dist. restrs. and SS energy: 1.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -804.277734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.277734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.633509 (E_RNA)
where:
Base-Base interactions energy: -538.959
where: short stacking energy: -247.494
Base-Backbone interact. energy: -0.963
local terms energy: -265.712242
where:
bonds (distance) C4'-P energy: -58.232
bonds (distance) P-C4' energy: -67.548
flat angles C4'-P-C4' energy: -56.405
flat angles P-C4'-P energy: -24.040
tors. eta vs tors. theta energy: -59.487
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -717.833019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.833019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.813410 (E_RNA)
where:
Base-Base interactions energy: -470.550
where: short stacking energy: -200.217
Base-Backbone interact. energy: -0.045
local terms energy: -248.218195
where:
bonds (distance) C4'-P energy: -49.520
bonds (distance) P-C4' energy: -53.990
flat angles C4'-P-C4' energy: -65.516
flat angles P-C4'-P energy: -38.798
tors. eta vs tors. theta energy: -40.395
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: 1, replica: 9
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -1208.709477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.709477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.903501 (E_RNA)
where:
Base-Base interactions energy: -844.230
where: short stacking energy: -355.813
Base-Backbone interact. energy: -1.261
local terms energy: -363.412424
where:
bonds (distance) C4'-P energy: -68.726
bonds (distance) P-C4' energy: -66.058
flat angles C4'-P-C4' energy: -78.985
flat angles P-C4'-P energy: -43.421
tors. eta vs tors. theta energy: -106.223
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -1244.873160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.873160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.256651 (E_RNA)
where:
Base-Base interactions energy: -870.697
where: short stacking energy: -353.451
Base-Backbone interact. energy: -2.216
local terms energy: -372.343626
where:
bonds (distance) C4'-P energy: -67.839
bonds (distance) P-C4' energy: -72.048
flat angles C4'-P-C4' energy: -76.415
flat angles P-C4'-P energy: -53.288
tors. eta vs tors. theta energy: -102.754
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: 3, replica: 2
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -1149.594805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.594805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.515598 (E_RNA)
where:
Base-Base interactions energy: -795.890
where: short stacking energy: -335.368
Base-Backbone interact. energy: -0.127
local terms energy: -354.498876
where:
bonds (distance) C4'-P energy: -64.066
bonds (distance) P-C4' energy: -73.408
flat angles C4'-P-C4' energy: -75.305
flat angles P-C4'-P energy: -50.711
tors. eta vs tors. theta energy: -91.009
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: 4, replica: 4
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -1163.838671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.838671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.472033 (E_RNA)
where:
Base-Base interactions energy: -807.037
where: short stacking energy: -347.827
Base-Backbone interact. energy: 1.782
local terms energy: -359.216870
where:
bonds (distance) C4'-P energy: -62.379
bonds (distance) P-C4' energy: -68.908
flat angles C4'-P-C4' energy: -74.500
flat angles P-C4'-P energy: -52.219
tors. eta vs tors. theta energy: -101.212
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: 8
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -1047.638578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.638578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.187158 (E_RNA)
where:
Base-Base interactions energy: -712.971
where: short stacking energy: -301.410
Base-Backbone interact. energy: -0.731
local terms energy: -334.485205
where:
bonds (distance) C4'-P energy: -61.037
bonds (distance) P-C4' energy: -71.383
flat angles C4'-P-C4' energy: -64.933
flat angles P-C4'-P energy: -50.656
tors. eta vs tors. theta energy: -86.477
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -988.807785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.807785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.324506 (E_RNA)
where:
Base-Base interactions energy: -693.159
where: short stacking energy: -277.162
Base-Backbone interact. energy: 0.834
local terms energy: -296.999771
where:
bonds (distance) C4'-P energy: -61.800
bonds (distance) P-C4' energy: -65.011
flat angles C4'-P-C4' energy: -67.780
flat angles P-C4'-P energy: -38.038
tors. eta vs tors. theta energy: -64.370
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -882.879787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.879787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.894687 (E_RNA)
where:
Base-Base interactions energy: -600.964
where: short stacking energy: -258.566
Base-Backbone interact. energy: 5.312
local terms energy: -288.242456
where:
bonds (distance) C4'-P energy: -59.036
bonds (distance) P-C4' energy: -57.414
flat angles C4'-P-C4' energy: -59.255
flat angles P-C4'-P energy: -45.415
tors. eta vs tors. theta energy: -67.124
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: 8, replica: 1
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -805.161343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.161343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.455029 (E_RNA)
where:
Base-Base interactions energy: -545.539
where: short stacking energy: -232.006
Base-Backbone interact. energy: -0.366
local terms energy: -263.550008
where:
bonds (distance) C4'-P energy: -45.119
bonds (distance) P-C4' energy: -64.465
flat angles C4'-P-C4' energy: -63.049
flat angles P-C4'-P energy: -37.955
tors. eta vs tors. theta energy: -52.962
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: 9, replica: 3
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -792.774187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.774187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.176139 (E_RNA)
where:
Base-Base interactions energy: -521.460
where: short stacking energy: -226.265
Base-Backbone interact. energy: 0.770
local terms energy: -275.486522
where:
bonds (distance) C4'-P energy: -57.064
bonds (distance) P-C4' energy: -63.387
flat angles C4'-P-C4' energy: -56.338
flat angles P-C4'-P energy: -42.559
tors. eta vs tors. theta energy: -56.138
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: 10, replica: 6
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -741.841343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.841343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.576980 (E_RNA)
where:
Base-Base interactions energy: -490.750
where: short stacking energy: -208.585
Base-Backbone interact. energy: 1.189
local terms energy: -253.015455
where:
bonds (distance) C4'-P energy: -55.308
bonds (distance) P-C4' energy: -58.950
flat angles C4'-P-C4' energy: -56.978
flat angles P-C4'-P energy: -35.952
tors. eta vs tors. theta energy: -45.828
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: 1, replica: 10
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -1248.731737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.731737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.835610 (E_RNA)
where:
Base-Base interactions energy: -878.994
where: short stacking energy: -361.585
Base-Backbone interact. energy: -1.699
local terms energy: -369.142671
where:
bonds (distance) C4'-P energy: -66.548
bonds (distance) P-C4' energy: -71.864
flat angles C4'-P-C4' energy: -77.008
flat angles P-C4'-P energy: -52.275
tors. eta vs tors. theta energy: -101.448
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -1182.860117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.860117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.343895 (E_RNA)
where:
Base-Base interactions energy: -831.472
where: short stacking energy: -348.936
Base-Backbone interact. energy: -1.794
local terms energy: -350.078229
where:
bonds (distance) C4'-P energy: -63.548
bonds (distance) P-C4' energy: -71.119
flat angles C4'-P-C4' energy: -74.329
flat angles P-C4'-P energy: -41.447
tors. eta vs tors. theta energy: -99.635
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: 2
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -1151.934392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.934392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.319495 (E_RNA)
where:
Base-Base interactions energy: -800.344
where: short stacking energy: -336.311
Base-Backbone interact. energy: -0.753
local terms energy: -351.223312
where:
bonds (distance) C4'-P energy: -65.785
bonds (distance) P-C4' energy: -68.416
flat angles C4'-P-C4' energy: -71.616
flat angles P-C4'-P energy: -55.728
tors. eta vs tors. theta energy: -89.678
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -1128.484131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.484131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.055152 (E_RNA)
where:
Base-Base interactions energy: -776.916
where: short stacking energy: -348.792
Base-Backbone interact. energy: -1.266
local terms energy: -350.872416
where:
bonds (distance) C4'-P energy: -62.459
bonds (distance) P-C4' energy: -69.156
flat angles C4'-P-C4' energy: -80.693
flat angles P-C4'-P energy: -41.543
tors. eta vs tors. theta energy: -97.022
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -1053.876028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.876028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.665814 (E_RNA)
where:
Base-Base interactions energy: -728.231
where: short stacking energy: -315.248
Base-Backbone interact. energy: -1.505
local terms energy: -324.929754
where:
bonds (distance) C4'-P energy: -55.622
bonds (distance) P-C4' energy: -67.162
flat angles C4'-P-C4' energy: -73.897
flat angles P-C4'-P energy: -43.387
tors. eta vs tors. theta energy: -84.862
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -1020.138845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.138845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.334639 (E_RNA)
where:
Base-Base interactions energy: -700.857
where: short stacking energy: -287.952
Base-Backbone interact. energy: 0.845
local terms energy: -320.323074
where:
bonds (distance) C4'-P energy: -50.435
bonds (distance) P-C4' energy: -66.926
flat angles C4'-P-C4' energy: -74.287
flat angles P-C4'-P energy: -42.845
tors. eta vs tors. theta energy: -85.831
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -900.191392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.191392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.660540 (E_RNA)
where:
Base-Base interactions energy: -613.795
where: short stacking energy: -278.620
Base-Backbone interact. energy: -1.490
local terms energy: -285.375618
where:
bonds (distance) C4'-P energy: -60.251
bonds (distance) P-C4' energy: -47.807
flat angles C4'-P-C4' energy: -71.324
flat angles P-C4'-P energy: -40.792
tors. eta vs tors. theta energy: -65.201
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: 8, replica: 1
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -863.750791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.750791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.878109 (E_RNA)
where:
Base-Base interactions energy: -584.858
where: short stacking energy: -253.983
Base-Backbone interact. energy: 0.203
local terms energy: -280.223968
where:
bonds (distance) C4'-P energy: -50.462
bonds (distance) P-C4' energy: -61.974
flat angles C4'-P-C4' energy: -68.778
flat angles P-C4'-P energy: -39.003
tors. eta vs tors. theta energy: -60.008
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -781.567204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.567204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.291521 (E_RNA)
where:
Base-Base interactions energy: -527.471
where: short stacking energy: -210.630
Base-Backbone interact. energy: 0.122
local terms energy: -254.942710
where:
bonds (distance) C4'-P energy: -48.909
bonds (distance) P-C4' energy: -58.533
flat angles C4'-P-C4' energy: -44.976
flat angles P-C4'-P energy: -55.659
tors. eta vs tors. theta energy: -46.864
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -755.488946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.488946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.689784 (E_RNA)
where:
Base-Base interactions energy: -495.962
where: short stacking energy: -219.466
Base-Backbone interact. energy: -0.461
local terms energy: -262.266602
where:
bonds (distance) C4'-P energy: -43.257
bonds (distance) P-C4' energy: -69.523
flat angles C4'-P-C4' energy: -60.412
flat angles P-C4'-P energy: -32.348
tors. eta vs tors. theta energy: -56.727
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: 1, replica: 10
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -1246.924209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.924209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.580210 (E_RNA)
where:
Base-Base interactions energy: -873.852
where: short stacking energy: -367.343
Base-Backbone interact. energy: -1.481
local terms energy: -372.246773
where:
bonds (distance) C4'-P energy: -67.977
bonds (distance) P-C4' energy: -69.853
flat angles C4'-P-C4' energy: -77.049
flat angles P-C4'-P energy: -50.613
tors. eta vs tors. theta energy: -106.755
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: 9
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -1192.051529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.051529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.807048 (E_RNA)
where:
Base-Base interactions energy: -835.330
where: short stacking energy: -350.953
Base-Backbone interact. energy: -0.533
local terms energy: -356.943683
where:
bonds (distance) C4'-P energy: -58.741
bonds (distance) P-C4' energy: -71.112
flat angles C4'-P-C4' energy: -71.221
flat angles P-C4'-P energy: -48.722
tors. eta vs tors. theta energy: -107.148
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: 3, replica: 2
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -1139.608515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.608515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.836115 (E_RNA)
where:
Base-Base interactions energy: -813.215
where: short stacking energy: -331.972
Base-Backbone interact. energy: -2.087
local terms energy: -324.534083
where:
bonds (distance) C4'-P energy: -48.632
bonds (distance) P-C4' energy: -70.488
flat angles C4'-P-C4' energy: -65.579
flat angles P-C4'-P energy: -50.712
tors. eta vs tors. theta energy: -89.122
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -1110.383412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.383412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.233133 (E_RNA)
where:
Base-Base interactions energy: -753.712
where: short stacking energy: -324.897
Base-Backbone interact. energy: 1.678
local terms energy: -359.198646
where:
bonds (distance) C4'-P energy: -77.940
bonds (distance) P-C4' energy: -61.286
flat angles C4'-P-C4' energy: -69.342
flat angles P-C4'-P energy: -56.429
tors. eta vs tors. theta energy: -94.202
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: 8
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -1047.393615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.393615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.686608 (E_RNA)
where:
Base-Base interactions energy: -720.723
where: short stacking energy: -298.720
Base-Backbone interact. energy: 3.663
local terms energy: -330.627553
where:
bonds (distance) C4'-P energy: -66.036
bonds (distance) P-C4' energy: -70.151
flat angles C4'-P-C4' energy: -71.874
flat angles P-C4'-P energy: -38.843
tors. eta vs tors. theta energy: -83.724
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -993.782646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.782646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.585820 (E_RNA)
where:
Base-Base interactions energy: -690.899
where: short stacking energy: -287.700
Base-Backbone interact. energy: 0.728
local terms energy: -304.414062
where:
bonds (distance) C4'-P energy: -59.959
bonds (distance) P-C4' energy: -58.934
flat angles C4'-P-C4' energy: -65.553
flat angles P-C4'-P energy: -47.150
tors. eta vs tors. theta energy: -72.819
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: 7, replica: 5
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -883.234193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.234193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.228669 (E_RNA)
where:
Base-Base interactions energy: -581.086
where: short stacking energy: -254.159
Base-Backbone interact. energy: -0.272
local terms energy: -302.870495
where:
bonds (distance) C4'-P energy: -61.204
bonds (distance) P-C4' energy: -65.439
flat angles C4'-P-C4' energy: -70.321
flat angles P-C4'-P energy: -38.547
tors. eta vs tors. theta energy: -67.359
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -812.001509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.001509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.684585 (E_RNA)
where:
Base-Base interactions energy: -526.018
where: short stacking energy: -231.985
Base-Backbone interact. energy: -0.827
local terms energy: -285.839097
where:
bonds (distance) C4'-P energy: -54.052
bonds (distance) P-C4' energy: -58.063
flat angles C4'-P-C4' energy: -63.282
flat angles P-C4'-P energy: -44.402
tors. eta vs tors. theta energy: -66.041
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: 9, replica: 1
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -828.546513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.546513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.373524 (E_RNA)
where:
Base-Base interactions energy: -573.210
where: short stacking energy: -234.565
Base-Backbone interact. energy: -1.406
local terms energy: -255.757709
where:
bonds (distance) C4'-P energy: -61.035
bonds (distance) P-C4' energy: -49.740
flat angles C4'-P-C4' energy: -61.156
flat angles P-C4'-P energy: -33.733
tors. eta vs tors. theta energy: -50.093
Dist. restrs. and SS energy: 1.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -735.819691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.819691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.455296 (E_RNA)
where:
Base-Base interactions energy: -490.492
where: short stacking energy: -213.548
Base-Backbone interact. energy: -0.621
local terms energy: -245.342643
where:
bonds (distance) C4'-P energy: -49.674
bonds (distance) P-C4' energy: -58.603
flat angles C4'-P-C4' energy: -56.101
flat angles P-C4'-P energy: -38.343
tors. eta vs tors. theta energy: -42.621
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: 1, replica: 10
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -1246.105884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.105884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.378408 (E_RNA)
where:
Base-Base interactions energy: -864.481
where: short stacking energy: -362.616
Base-Backbone interact. energy: -2.782
local terms energy: -379.115413
where:
bonds (distance) C4'-P energy: -67.614
bonds (distance) P-C4' energy: -74.441
flat angles C4'-P-C4' energy: -80.453
flat angles P-C4'-P energy: -53.328
tors. eta vs tors. theta energy: -103.279
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -1191.550694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.550694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.139394 (E_RNA)
where:
Base-Base interactions energy: -828.815
where: short stacking energy: -352.261
Base-Backbone interact. energy: -1.705
local terms energy: -361.619548
where:
bonds (distance) C4'-P energy: -60.509
bonds (distance) P-C4' energy: -77.703
flat angles C4'-P-C4' energy: -77.986
flat angles P-C4'-P energy: -44.310
tors. eta vs tors. theta energy: -101.110
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -1149.637950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.637950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.228741 (E_RNA)
where:
Base-Base interactions energy: -800.799
where: short stacking energy: -310.663
Base-Backbone interact. energy: -1.752
local terms energy: -347.678493
where:
bonds (distance) C4'-P energy: -63.768
bonds (distance) P-C4' energy: -68.315
flat angles C4'-P-C4' energy: -67.184
flat angles P-C4'-P energy: -56.976
tors. eta vs tors. theta energy: -91.435
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -1143.232335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.232335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.087878 (E_RNA)
where:
Base-Base interactions energy: -806.271
where: short stacking energy: -346.314
Base-Backbone interact. energy: -0.620
local terms energy: -337.197089
where:
bonds (distance) C4'-P energy: -67.230
bonds (distance) P-C4' energy: -51.182
flat angles C4'-P-C4' energy: -73.065
flat angles P-C4'-P energy: -48.807
tors. eta vs tors. theta energy: -96.913
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -1048.415002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.415002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.146168 (E_RNA)
where:
Base-Base interactions energy: -739.392
where: short stacking energy: -317.540
Base-Backbone interact. energy: -2.416
local terms energy: -307.338130
where:
bonds (distance) C4'-P energy: -58.941
bonds (distance) P-C4' energy: -64.990
flat angles C4'-P-C4' energy: -60.973
flat angles P-C4'-P energy: -36.969
tors. eta vs tors. theta energy: -85.466
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: 6, replica: 7
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -991.815964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.815964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.166270 (E_RNA)
where:
Base-Base interactions energy: -675.423
where: short stacking energy: -287.967
Base-Backbone interact. energy: -1.833
local terms energy: -314.910639
where:
bonds (distance) C4'-P energy: -56.021
bonds (distance) P-C4' energy: -66.209
flat angles C4'-P-C4' energy: -76.842
flat angles P-C4'-P energy: -40.384
tors. eta vs tors. theta energy: -75.454
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -895.364661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.364661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.330939 (E_RNA)
where:
Base-Base interactions energy: -602.340
where: short stacking energy: -250.751
Base-Backbone interact. energy: -1.044
local terms energy: -292.947184
where:
bonds (distance) C4'-P energy: -69.413
bonds (distance) P-C4' energy: -59.102
flat angles C4'-P-C4' energy: -64.307
flat angles P-C4'-P energy: -43.583
tors. eta vs tors. theta energy: -56.542
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -797.667435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.667435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.130506 (E_RNA)
where:
Base-Base interactions energy: -541.247
where: short stacking energy: -221.503
Base-Backbone interact. energy: 2.452
local terms energy: -259.335593
where:
bonds (distance) C4'-P energy: -49.931
bonds (distance) P-C4' energy: -52.099
flat angles C4'-P-C4' energy: -63.707
flat angles P-C4'-P energy: -35.533
tors. eta vs tors. theta energy: -58.066
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -836.094899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.094899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.360844 (E_RNA)
where:
Base-Base interactions energy: -585.543
where: short stacking energy: -238.530
Base-Backbone interact. energy: -1.119
local terms energy: -250.698968
where:
bonds (distance) C4'-P energy: -53.723
bonds (distance) P-C4' energy: -52.249
flat angles C4'-P-C4' energy: -54.892
flat angles P-C4'-P energy: -38.111
tors. eta vs tors. theta energy: -51.725
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: 10, replica: 6
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -735.008060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.008060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.931494 (E_RNA)
where:
Base-Base interactions energy: -496.032
where: short stacking energy: -205.162
Base-Backbone interact. energy: -0.909
local terms energy: -238.990833
where:
bonds (distance) C4'-P energy: -51.302
bonds (distance) P-C4' energy: -62.892
flat angles C4'-P-C4' energy: -63.198
flat angles P-C4'-P energy: -25.934
tors. eta vs tors. theta energy: -35.665
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -1274.695270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.695270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.949320 (E_RNA)
where:
Base-Base interactions energy: -886.384
where: short stacking energy: -362.232
Base-Backbone interact. energy: -2.577
local terms energy: -385.987733
where:
bonds (distance) C4'-P energy: -68.623
bonds (distance) P-C4' energy: -81.086
flat angles C4'-P-C4' energy: -76.759
flat angles P-C4'-P energy: -52.755
tors. eta vs tors. theta energy: -106.765
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: 9
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -1221.803370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.803370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.074224 (E_RNA)
where:
Base-Base interactions energy: -849.625
where: short stacking energy: -365.336
Base-Backbone interact. energy: -2.109
local terms energy: -370.340034
where:
bonds (distance) C4'-P energy: -68.851
bonds (distance) P-C4' energy: -63.399
flat angles C4'-P-C4' energy: -76.121
flat angles P-C4'-P energy: -48.912
tors. eta vs tors. theta energy: -113.057
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -1182.346881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.346881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.738089 (E_RNA)
where:
Base-Base interactions energy: -834.068
where: short stacking energy: -332.869
Base-Backbone interact. energy: -2.025
local terms energy: -346.644605
where:
bonds (distance) C4'-P energy: -56.061
bonds (distance) P-C4' energy: -70.696
flat angles C4'-P-C4' energy: -71.643
flat angles P-C4'-P energy: -50.691
tors. eta vs tors. theta energy: -97.553
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -1140.666233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.666233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.486934 (E_RNA)
where:
Base-Base interactions energy: -791.507
where: short stacking energy: -346.466
Base-Backbone interact. energy: -1.702
local terms energy: -348.278076
where:
bonds (distance) C4'-P energy: -69.839
bonds (distance) P-C4' energy: -57.420
flat angles C4'-P-C4' energy: -76.923
flat angles P-C4'-P energy: -50.498
tors. eta vs tors. theta energy: -93.598
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: 8
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -1013.871642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.871642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.465596 (E_RNA)
where:
Base-Base interactions energy: -697.530
where: short stacking energy: -284.786
Base-Backbone interact. energy: 1.260
local terms energy: -318.195782
where:
bonds (distance) C4'-P energy: -65.720
bonds (distance) P-C4' energy: -68.865
flat angles C4'-P-C4' energy: -65.662
flat angles P-C4'-P energy: -46.869
tors. eta vs tors. theta energy: -71.079
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: 6, replica: 7
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -982.370157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.370157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.631822 (E_RNA)
where:
Base-Base interactions energy: -660.859
where: short stacking energy: -290.135
Base-Backbone interact. energy: -1.079
local terms energy: -320.693831
where:
bonds (distance) C4'-P energy: -59.614
bonds (distance) P-C4' energy: -59.114
flat angles C4'-P-C4' energy: -72.466
flat angles P-C4'-P energy: -48.955
tors. eta vs tors. theta energy: -80.544
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -866.449109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.449109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.877267 (E_RNA)
where:
Base-Base interactions energy: -588.896
where: short stacking energy: -261.061
Base-Backbone interact. energy: 0.454
local terms energy: -278.434654
where:
bonds (distance) C4'-P energy: -55.793
bonds (distance) P-C4' energy: -57.977
flat angles C4'-P-C4' energy: -60.763
flat angles P-C4'-P energy: -41.640
tors. eta vs tors. theta energy: -62.262
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -891.759555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.759555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.650222 (E_RNA)
where:
Base-Base interactions energy: -602.370
where: short stacking energy: -262.337
Base-Backbone interact. energy: 2.855
local terms energy: -293.135542
where:
bonds (distance) C4'-P energy: -55.786
bonds (distance) P-C4' energy: -62.177
flat angles C4'-P-C4' energy: -68.007
flat angles P-C4'-P energy: -37.108
tors. eta vs tors. theta energy: -70.058
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: 9, replica: 3
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -786.349990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.349990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.914373 (E_RNA)
where:
Base-Base interactions energy: -523.120
where: short stacking energy: -221.021
Base-Backbone interact. energy: -0.827
local terms energy: -262.967433
where:
bonds (distance) C4'-P energy: -46.995
bonds (distance) P-C4' energy: -61.091
flat angles C4'-P-C4' energy: -52.956
flat angles P-C4'-P energy: -52.272
tors. eta vs tors. theta energy: -49.654
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -715.803029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.803029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.895600 (E_RNA)
where:
Base-Base interactions energy: -479.105
where: short stacking energy: -195.365
Base-Backbone interact. energy: -0.980
local terms energy: -236.810843
where:
bonds (distance) C4'-P energy: -53.311
bonds (distance) P-C4' energy: -60.206
flat angles C4'-P-C4' energy: -43.585
flat angles P-C4'-P energy: -38.298
tors. eta vs tors. theta energy: -41.411
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: 1, replica: 10
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -1243.077121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.077121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.593676 (E_RNA)
where:
Base-Base interactions energy: -873.185
where: short stacking energy: -347.579
Base-Backbone interact. energy: -2.285
local terms energy: -368.123346
where:
bonds (distance) C4'-P energy: -76.906
bonds (distance) P-C4' energy: -66.090
flat angles C4'-P-C4' energy: -77.997
flat angles P-C4'-P energy: -48.819
tors. eta vs tors. theta energy: -98.312
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -1212.450241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.450241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.874205 (E_RNA)
where:
Base-Base interactions energy: -839.034
where: short stacking energy: -339.543
Base-Backbone interact. energy: -1.992
local terms energy: -371.847824
where:
bonds (distance) C4'-P energy: -62.376
bonds (distance) P-C4' energy: -71.619
flat angles C4'-P-C4' energy: -78.664
flat angles P-C4'-P energy: -60.631
tors. eta vs tors. theta energy: -98.557
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -1167.408264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.408264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.019101 (E_RNA)
where:
Base-Base interactions energy: -795.113
where: short stacking energy: -354.460
Base-Backbone interact. energy: -1.254
local terms energy: -371.652488
where:
bonds (distance) C4'-P energy: -67.738
bonds (distance) P-C4' energy: -65.492
flat angles C4'-P-C4' energy: -83.750
flat angles P-C4'-P energy: -52.287
tors. eta vs tors. theta energy: -102.386
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: 4, replica: 2
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -1153.986074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.986074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.370856 (E_RNA)
where:
Base-Base interactions energy: -801.397
where: short stacking energy: -326.584
Base-Backbone interact. energy: -0.603
local terms energy: -352.371209
where:
bonds (distance) C4'-P energy: -69.126
bonds (distance) P-C4' energy: -62.701
flat angles C4'-P-C4' energy: -75.947
flat angles P-C4'-P energy: -49.632
tors. eta vs tors. theta energy: -94.966
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: 5, replica: 8
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -1004.888308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.888308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.201775 (E_RNA)
where:
Base-Base interactions energy: -693.120
where: short stacking energy: -290.784
Base-Backbone interact. energy: -1.102
local terms energy: -310.980208
where:
bonds (distance) C4'-P energy: -65.255
bonds (distance) P-C4' energy: -61.087
flat angles C4'-P-C4' energy: -66.059
flat angles P-C4'-P energy: -42.036
tors. eta vs tors. theta energy: -76.543
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -966.228578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.228578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.005390 (E_RNA)
where:
Base-Base interactions energy: -641.061
where: short stacking energy: -275.435
Base-Backbone interact. energy: -2.213
local terms energy: -323.730935
where:
bonds (distance) C4'-P energy: -69.262
bonds (distance) P-C4' energy: -68.484
flat angles C4'-P-C4' energy: -68.302
flat angles P-C4'-P energy: -43.309
tors. eta vs tors. theta energy: -74.375
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -925.295284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.295284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.666061 (E_RNA)
where:
Base-Base interactions energy: -640.971
where: short stacking energy: -262.583
Base-Backbone interact. energy: 0.572
local terms energy: -285.266978
where:
bonds (distance) C4'-P energy: -60.723
bonds (distance) P-C4' energy: -55.622
flat angles C4'-P-C4' energy: -60.758
flat angles P-C4'-P energy: -47.902
tors. eta vs tors. theta energy: -60.262
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -850.611417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.611417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.251963 (E_RNA)
where:
Base-Base interactions energy: -581.835
where: short stacking energy: -239.329
Base-Backbone interact. energy: 0.072
local terms energy: -269.488076
where:
bonds (distance) C4'-P energy: -57.011
bonds (distance) P-C4' energy: -56.246
flat angles C4'-P-C4' energy: -64.074
flat angles P-C4'-P energy: -37.699
tors. eta vs tors. theta energy: -54.458
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -763.595465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.595465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.813340 (E_RNA)
where:
Base-Base interactions energy: -506.569
where: short stacking energy: -223.874
Base-Backbone interact. energy: 2.828
local terms energy: -261.072150
where:
bonds (distance) C4'-P energy: -61.878
bonds (distance) P-C4' energy: -54.063
flat angles C4'-P-C4' energy: -68.766
flat angles P-C4'-P energy: -27.488
tors. eta vs tors. theta energy: -48.877
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: 10, replica: 3
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -756.346387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.346387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.229241 (E_RNA)
where:
Base-Base interactions energy: -520.202
where: short stacking energy: -197.692
Base-Backbone interact. energy: -0.853
local terms energy: -237.174001
where:
bonds (distance) C4'-P energy: -56.289
bonds (distance) P-C4' energy: -57.060
flat angles C4'-P-C4' energy: -50.484
flat angles P-C4'-P energy: -31.788
tors. eta vs tors. theta energy: -41.553
Dist. restrs. and SS energy: 1.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -1251.560388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.560388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.907424 (E_RNA)
where:
Base-Base interactions energy: -870.908
where: short stacking energy: -352.357
Base-Backbone interact. energy: -1.690
local terms energy: -379.308947
where:
bonds (distance) C4'-P energy: -71.457
bonds (distance) P-C4' energy: -75.168
flat angles C4'-P-C4' energy: -87.332
flat angles P-C4'-P energy: -44.398
tors. eta vs tors. theta energy: -100.954
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -1209.302881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.302881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.092656 (E_RNA)
where:
Base-Base interactions energy: -839.723
where: short stacking energy: -362.336
Base-Backbone interact. energy: -1.074
local terms energy: -369.295572
where:
bonds (distance) C4'-P energy: -71.467
bonds (distance) P-C4' energy: -72.394
flat angles C4'-P-C4' energy: -74.180
flat angles P-C4'-P energy: -47.325
tors. eta vs tors. theta energy: -103.929
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -1169.965630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.965630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.129905 (E_RNA)
where:
Base-Base interactions energy: -809.623
where: short stacking energy: -351.667
Base-Backbone interact. energy: -0.666
local terms energy: -359.840845
where:
bonds (distance) C4'-P energy: -67.554
bonds (distance) P-C4' energy: -65.768
flat angles C4'-P-C4' energy: -73.212
flat angles P-C4'-P energy: -58.004
tors. eta vs tors. theta energy: -95.303
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -1150.666788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.666788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.285315 (E_RNA)
where:
Base-Base interactions energy: -809.658
where: short stacking energy: -334.494
Base-Backbone interact. energy: 0.893
local terms energy: -342.520439
where:
bonds (distance) C4'-P energy: -65.457
bonds (distance) P-C4' energy: -56.679
flat angles C4'-P-C4' energy: -71.022
flat angles P-C4'-P energy: -54.641
tors. eta vs tors. theta energy: -94.721
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -1026.654741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.654741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.077919 (E_RNA)
where:
Base-Base interactions energy: -708.114
where: short stacking energy: -313.145
Base-Backbone interact. energy: -1.093
local terms energy: -317.871298
where:
bonds (distance) C4'-P energy: -50.394
bonds (distance) P-C4' energy: -67.004
flat angles C4'-P-C4' energy: -77.424
flat angles P-C4'-P energy: -39.413
tors. eta vs tors. theta energy: -83.636
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: 7
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -962.497751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.497751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.963736 (E_RNA)
where:
Base-Base interactions energy: -658.532
where: short stacking energy: -258.392
Base-Backbone interact. energy: 4.694
local terms energy: -309.126080
where:
bonds (distance) C4'-P energy: -67.397
bonds (distance) P-C4' energy: -63.057
flat angles C4'-P-C4' energy: -67.653
flat angles P-C4'-P energy: -40.448
tors. eta vs tors. theta energy: -70.571
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: 7, replica: 1
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -924.219257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.219257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.879325 (E_RNA)
where:
Base-Base interactions energy: -628.096
where: short stacking energy: -254.619
Base-Backbone interact. energy: -0.263
local terms energy: -296.520667
where:
bonds (distance) C4'-P energy: -58.447
bonds (distance) P-C4' energy: -59.055
flat angles C4'-P-C4' energy: -68.172
flat angles P-C4'-P energy: -42.004
tors. eta vs tors. theta energy: -68.843
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: 8, replica: 5
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -861.823597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.823597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.731819 (E_RNA)
where:
Base-Base interactions energy: -584.000
where: short stacking energy: -246.682
Base-Backbone interact. energy: -0.676
local terms energy: -278.055855
where:
bonds (distance) C4'-P energy: -65.137
bonds (distance) P-C4' energy: -70.276
flat angles C4'-P-C4' energy: -60.345
flat angles P-C4'-P energy: -21.142
tors. eta vs tors. theta energy: -61.157
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: 9, replica: 6
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -769.986295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.986295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.107693 (E_RNA)
where:
Base-Base interactions energy: -482.217
where: short stacking energy: -217.719
Base-Backbone interact. energy: -0.842
local terms energy: -289.049441
where:
bonds (distance) C4'-P energy: -75.707
bonds (distance) P-C4' energy: -65.710
flat angles C4'-P-C4' energy: -65.737
flat angles P-C4'-P energy: -37.721
tors. eta vs tors. theta energy: -44.174
Dist. restrs. and SS energy: 2.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -729.429735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.429735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.181349 (E_RNA)
where:
Base-Base interactions energy: -484.474
where: short stacking energy: -203.914
Base-Backbone interact. energy: -1.779
local terms energy: -243.928587
where:
bonds (distance) C4'-P energy: -41.868
bonds (distance) P-C4' energy: -50.587
flat angles C4'-P-C4' energy: -62.997
flat angles P-C4'-P energy: -42.054
tors. eta vs tors. theta energy: -46.423
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: 1, replica: 10
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -1242.996805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.996805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.458155 (E_RNA)
where:
Base-Base interactions energy: -864.119
where: short stacking energy: -345.573
Base-Backbone interact. energy: -0.705
local terms energy: -378.633628
where:
bonds (distance) C4'-P energy: -73.327
bonds (distance) P-C4' energy: -72.057
flat angles C4'-P-C4' energy: -73.906
flat angles P-C4'-P energy: -55.705
tors. eta vs tors. theta energy: -103.639
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -1224.734709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.734709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.407548 (E_RNA)
where:
Base-Base interactions energy: -856.784
where: short stacking energy: -349.819
Base-Backbone interact. energy: -2.266
local terms energy: -366.358256
where:
bonds (distance) C4'-P energy: -66.037
bonds (distance) P-C4' energy: -70.712
flat angles C4'-P-C4' energy: -73.967
flat angles P-C4'-P energy: -43.992
tors. eta vs tors. theta energy: -111.650
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: 486
Temperature: 1.000000
Total energy: -1173.900092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.900092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.665165 (E_RNA)
where:
Base-Base interactions energy: -815.065
where: short stacking energy: -355.375
Base-Backbone interact. energy: -1.315
local terms energy: -358.284856
where:
bonds (distance) C4'-P energy: -70.775
bonds (distance) P-C4' energy: -69.246
flat angles C4'-P-C4' energy: -74.605
flat angles P-C4'-P energy: -44.536
tors. eta vs tors. theta energy: -99.124
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: 4, replica: 2
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -1148.448930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.448930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.891422 (E_RNA)
where:
Base-Base interactions energy: -798.915
where: short stacking energy: -328.499
Base-Backbone interact. energy: 0.473
local terms energy: -350.449620
where:
bonds (distance) C4'-P energy: -67.677
bonds (distance) P-C4' energy: -59.598
flat angles C4'-P-C4' energy: -75.217
flat angles P-C4'-P energy: -52.835
tors. eta vs tors. theta energy: -95.122
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -1030.662928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.662928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.233391 (E_RNA)
where:
Base-Base interactions energy: -725.239
where: short stacking energy: -306.140
Base-Backbone interact. energy: -1.469
local terms energy: -304.525442
where:
bonds (distance) C4'-P energy: -63.577
bonds (distance) P-C4' energy: -49.192
flat angles C4'-P-C4' energy: -69.949
flat angles P-C4'-P energy: -36.611
tors. eta vs tors. theta energy: -85.196
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: 8
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -1008.485450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.485450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.648367 (E_RNA)
where:
Base-Base interactions energy: -678.426
where: short stacking energy: -296.377
Base-Backbone interact. energy: -0.287
local terms energy: -330.935118
where:
bonds (distance) C4'-P energy: -61.254
bonds (distance) P-C4' energy: -55.241
flat angles C4'-P-C4' energy: -68.403
flat angles P-C4'-P energy: -55.979
tors. eta vs tors. theta energy: -90.059
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: 7, replica: 1
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -885.657447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.657447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.795837 (E_RNA)
where:
Base-Base interactions energy: -585.927
where: short stacking energy: -257.947
Base-Backbone interact. energy: -1.078
local terms energy: -299.791093
where:
bonds (distance) C4'-P energy: -52.408
bonds (distance) P-C4' energy: -70.368
flat angles C4'-P-C4' energy: -66.137
flat angles P-C4'-P energy: -46.558
tors. eta vs tors. theta energy: -64.320
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -888.445211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.445211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.935556 (E_RNA)
where:
Base-Base interactions energy: -600.161
where: short stacking energy: -246.291
Base-Backbone interact. energy: -1.207
local terms energy: -287.567088
where:
bonds (distance) C4'-P energy: -57.453
bonds (distance) P-C4' energy: -67.607
flat angles C4'-P-C4' energy: -57.594
flat angles P-C4'-P energy: -42.273
tors. eta vs tors. theta energy: -62.640
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: 9, replica: 3
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -761.419857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.419857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.377785 (E_RNA)
where:
Base-Base interactions energy: -517.231
where: short stacking energy: -211.242
Base-Backbone interact. energy: 0.828
local terms energy: -245.974769
where:
bonds (distance) C4'-P energy: -59.070
bonds (distance) P-C4' energy: -39.187
flat angles C4'-P-C4' energy: -60.038
flat angles P-C4'-P energy: -45.878
tors. eta vs tors. theta energy: -41.802
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: 10, replica: 6
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -753.641499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.641499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.314970 (E_RNA)
where:
Base-Base interactions energy: -497.269
where: short stacking energy: -211.803
Base-Backbone interact. energy: -0.904
local terms energy: -257.141731
where:
bonds (distance) C4'-P energy: -44.964
bonds (distance) P-C4' energy: -58.521
flat angles C4'-P-C4' energy: -56.289
flat angles P-C4'-P energy: -47.792
tors. eta vs tors. theta energy: -49.575
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -1251.858017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.858017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.469384 (E_RNA)
where:
Base-Base interactions energy: -881.089
where: short stacking energy: -353.549
Base-Backbone interact. energy: -1.008
local terms energy: -370.373162
where:
bonds (distance) C4'-P energy: -70.410
bonds (distance) P-C4' energy: -75.014
flat angles C4'-P-C4' energy: -74.863
flat angles P-C4'-P energy: -48.071
tors. eta vs tors. theta energy: -102.016
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: 2, replica: 9
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -1209.654250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.654250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.990596 (E_RNA)
where:
Base-Base interactions energy: -835.001
where: short stacking energy: -348.924
Base-Backbone interact. energy: -0.094
local terms energy: -374.894987
where:
bonds (distance) C4'-P energy: -61.151
bonds (distance) P-C4' energy: -70.380
flat angles C4'-P-C4' energy: -80.554
flat angles P-C4'-P energy: -54.393
tors. eta vs tors. theta energy: -108.416
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -1164.052922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.052922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.421379 (E_RNA)
where:
Base-Base interactions energy: -815.403
where: short stacking energy: -354.800
Base-Backbone interact. energy: -1.364
local terms energy: -347.655144
where:
bonds (distance) C4'-P energy: -66.113
bonds (distance) P-C4' energy: -64.386
flat angles C4'-P-C4' energy: -77.188
flat angles P-C4'-P energy: -44.400
tors. eta vs tors. theta energy: -95.569
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -1127.730933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.730933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.976649 (E_RNA)
where:
Base-Base interactions energy: -787.062
where: short stacking energy: -334.821
Base-Backbone interact. energy: -0.961
local terms energy: -339.953307
where:
bonds (distance) C4'-P energy: -59.020
bonds (distance) P-C4' energy: -71.447
flat angles C4'-P-C4' energy: -71.277
flat angles P-C4'-P energy: -45.311
tors. eta vs tors. theta energy: -92.898
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -1027.461882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.461882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.635852 (E_RNA)
where:
Base-Base interactions energy: -696.329
where: short stacking energy: -293.068
Base-Backbone interact. energy: -1.614
local terms energy: -330.692958
where:
bonds (distance) C4'-P energy: -68.472
bonds (distance) P-C4' energy: -56.747
flat angles C4'-P-C4' energy: -73.548
flat angles P-C4'-P energy: -47.498
tors. eta vs tors. theta energy: -84.428
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: 6, replica: 8
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -971.570718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.570718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.708109 (E_RNA)
where:
Base-Base interactions energy: -658.543
where: short stacking energy: -280.566
Base-Backbone interact. energy: -1.111
local terms energy: -313.054365
where:
bonds (distance) C4'-P energy: -62.907
bonds (distance) P-C4' energy: -62.706
flat angles C4'-P-C4' energy: -62.553
flat angles P-C4'-P energy: -51.071
tors. eta vs tors. theta energy: -73.816
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: 7, replica: 1
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -836.486859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.486859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.111530 (E_RNA)
where:
Base-Base interactions energy: -569.908
where: short stacking energy: -247.764
Base-Backbone interact. energy: 0.971
local terms energy: -268.174779
where:
bonds (distance) C4'-P energy: -53.825
bonds (distance) P-C4' energy: -59.992
flat angles C4'-P-C4' energy: -64.133
flat angles P-C4'-P energy: -37.533
tors. eta vs tors. theta energy: -52.692
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -861.781709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.781709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.802947 (E_RNA)
where:
Base-Base interactions energy: -588.834
where: short stacking energy: -254.114
Base-Backbone interact. energy: 1.044
local terms energy: -276.013223
where:
bonds (distance) C4'-P energy: -52.594
bonds (distance) P-C4' energy: -66.614
flat angles C4'-P-C4' energy: -67.958
flat angles P-C4'-P energy: -37.615
tors. eta vs tors. theta energy: -51.232
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -758.720675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.720675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.101370 (E_RNA)
where:
Base-Base interactions energy: -490.427
where: short stacking energy: -209.115
Base-Backbone interact. energy: 3.173
local terms energy: -271.847277
where:
bonds (distance) C4'-P energy: -59.564
bonds (distance) P-C4' energy: -56.185
flat angles C4'-P-C4' energy: -69.579
flat angles P-C4'-P energy: -46.830
tors. eta vs tors. theta energy: -39.690
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -767.348292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.348292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.646724 (E_RNA)
where:
Base-Base interactions energy: -496.988
where: short stacking energy: -216.373
Base-Backbone interact. energy: -0.535
local terms energy: -272.124209
where:
bonds (distance) C4'-P energy: -49.681
bonds (distance) P-C4' energy: -60.964
flat angles C4'-P-C4' energy: -62.287
flat angles P-C4'-P energy: -38.657
tors. eta vs tors. theta energy: -60.535
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: 1, replica: 10
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -1239.599698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.599698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.756089 (E_RNA)
where:
Base-Base interactions energy: -884.291
where: short stacking energy: -369.487
Base-Backbone interact. energy: -2.089
local terms energy: -353.376202
where:
bonds (distance) C4'-P energy: -64.571
bonds (distance) P-C4' energy: -57.352
flat angles C4'-P-C4' energy: -85.471
flat angles P-C4'-P energy: -47.058
tors. eta vs tors. theta energy: -98.925
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -1208.473619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.473619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.606502 (E_RNA)
where:
Base-Base interactions energy: -857.407
where: short stacking energy: -356.388
Base-Backbone interact. energy: -0.411
local terms energy: -350.788504
where:
bonds (distance) C4'-P energy: -63.215
bonds (distance) P-C4' energy: -62.409
flat angles C4'-P-C4' energy: -72.688
flat angles P-C4'-P energy: -46.636
tors. eta vs tors. theta energy: -105.841
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -1188.230754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.230754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.711203 (E_RNA)
where:
Base-Base interactions energy: -824.138
where: short stacking energy: -365.466
Base-Backbone interact. energy: -1.365
local terms energy: -363.208221
where:
bonds (distance) C4'-P energy: -58.242
bonds (distance) P-C4' energy: -70.555
flat angles C4'-P-C4' energy: -82.122
flat angles P-C4'-P energy: -47.467
tors. eta vs tors. theta energy: -104.823
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: 2
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -1136.476355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.476355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.875936 (E_RNA)
where:
Base-Base interactions energy: -789.534
where: short stacking energy: -313.561
Base-Backbone interact. energy: -0.342
local terms energy: -347.000561
where:
bonds (distance) C4'-P energy: -69.253
bonds (distance) P-C4' energy: -64.079
flat angles C4'-P-C4' energy: -70.717
flat angles P-C4'-P energy: -49.434
tors. eta vs tors. theta energy: -93.517
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -1028.494281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.494281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.820580 (E_RNA)
where:
Base-Base interactions energy: -711.950
where: short stacking energy: -289.852
Base-Backbone interact. energy: -0.832
local terms energy: -316.037974
where:
bonds (distance) C4'-P energy: -61.236
bonds (distance) P-C4' energy: -60.178
flat angles C4'-P-C4' energy: -74.551
flat angles P-C4'-P energy: -47.706
tors. eta vs tors. theta energy: -72.366
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -920.940817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.940817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.278050 (E_RNA)
where:
Base-Base interactions energy: -603.453
where: short stacking energy: -253.014
Base-Backbone interact. energy: 0.033
local terms energy: -318.858738
where:
bonds (distance) C4'-P energy: -71.312
bonds (distance) P-C4' energy: -64.787
flat angles C4'-P-C4' energy: -71.871
flat angles P-C4'-P energy: -44.609
tors. eta vs tors. theta energy: -66.280
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: 5
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -903.062849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.062849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.336356 (E_RNA)
where:
Base-Base interactions energy: -625.941
where: short stacking energy: -269.633
Base-Backbone interact. energy: -0.986
local terms energy: -277.410219
where:
bonds (distance) C4'-P energy: -55.114
bonds (distance) P-C4' energy: -56.920
flat angles C4'-P-C4' energy: -64.904
flat angles P-C4'-P energy: -37.269
tors. eta vs tors. theta energy: -63.203
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: 8, replica: 1
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -795.398498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.398498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.713403 (E_RNA)
where:
Base-Base interactions energy: -533.559
where: short stacking energy: -231.478
Base-Backbone interact. energy: -1.235
local terms energy: -262.918730
where:
bonds (distance) C4'-P energy: -67.260
bonds (distance) P-C4' energy: -56.439
flat angles C4'-P-C4' energy: -45.128
flat angles P-C4'-P energy: -45.042
tors. eta vs tors. theta energy: -49.049
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: 9, replica: 6
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -777.402442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.402442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.910816 (E_RNA)
where:
Base-Base interactions energy: -516.140
where: short stacking energy: -226.705
Base-Backbone interact. energy: 0.830
local terms energy: -262.601405
where:
bonds (distance) C4'-P energy: -51.745
bonds (distance) P-C4' energy: -52.043
flat angles C4'-P-C4' energy: -73.271
flat angles P-C4'-P energy: -33.409
tors. eta vs tors. theta energy: -52.134
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: 10, replica: 3
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -728.331893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.331893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.303479 (E_RNA)
where:
Base-Base interactions energy: -483.941
where: short stacking energy: -193.925
Base-Backbone interact. energy: 5.054
local terms energy: -250.416235
where:
bonds (distance) C4'-P energy: -56.553
bonds (distance) P-C4' energy: -60.865
flat angles C4'-P-C4' energy: -60.204
flat angles P-C4'-P energy: -35.419
tors. eta vs tors. theta energy: -37.375
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -1245.848813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.848813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.322069 (E_RNA)
where:
Base-Base interactions energy: -864.170
where: short stacking energy: -367.561
Base-Backbone interact. energy: -3.801
local terms energy: -378.351004
where:
bonds (distance) C4'-P energy: -68.340
bonds (distance) P-C4' energy: -73.017
flat angles C4'-P-C4' energy: -79.722
flat angles P-C4'-P energy: -52.691
tors. eta vs tors. theta energy: -104.581
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: 2, replica: 9
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -1196.725670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.725670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.309721 (E_RNA)
where:
Base-Base interactions energy: -826.382
where: short stacking energy: -352.053
Base-Backbone interact. energy: -2.407
local terms energy: -368.520200
where:
bonds (distance) C4'-P energy: -76.857
bonds (distance) P-C4' energy: -70.819
flat angles C4'-P-C4' energy: -73.404
flat angles P-C4'-P energy: -44.844
tors. eta vs tors. theta energy: -102.596
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: 3, replica: 4
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -1147.888664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.888664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.161058 (E_RNA)
where:
Base-Base interactions energy: -800.349
where: short stacking energy: -338.050
Base-Backbone interact. energy: 0.697
local terms energy: -348.509160
where:
bonds (distance) C4'-P energy: -60.540
bonds (distance) P-C4' energy: -63.083
flat angles C4'-P-C4' energy: -81.176
flat angles P-C4'-P energy: -47.052
tors. eta vs tors. theta energy: -96.658
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -1131.548964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.548964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.670032 (E_RNA)
where:
Base-Base interactions energy: -784.872
where: short stacking energy: -316.739
Base-Backbone interact. energy: -1.489
local terms energy: -345.309203
where:
bonds (distance) C4'-P energy: -65.899
bonds (distance) P-C4' energy: -65.020
flat angles C4'-P-C4' energy: -79.673
flat angles P-C4'-P energy: -46.784
tors. eta vs tors. theta energy: -87.933
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -1042.661942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.661942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.987081 (E_RNA)
where:
Base-Base interactions energy: -738.166
where: short stacking energy: -305.690
Base-Backbone interact. energy: 0.472
local terms energy: -305.293499
where:
bonds (distance) C4'-P energy: -55.477
bonds (distance) P-C4' energy: -46.376
flat angles C4'-P-C4' energy: -74.883
flat angles P-C4'-P energy: -43.776
tors. eta vs tors. theta energy: -84.781
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -909.378618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.378618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.917266 (E_RNA)
where:
Base-Base interactions energy: -621.233
where: short stacking energy: -253.149
Base-Backbone interact. energy: -2.042
local terms energy: -286.642367
where:
bonds (distance) C4'-P energy: -60.384
bonds (distance) P-C4' energy: -57.888
flat angles C4'-P-C4' energy: -68.497
flat angles P-C4'-P energy: -46.780
tors. eta vs tors. theta energy: -53.094
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: 5
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -926.297118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.297118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.886510 (E_RNA)
where:
Base-Base interactions energy: -627.372
where: short stacking energy: -274.131
Base-Backbone interact. energy: -2.553
local terms energy: -296.961614
where:
bonds (distance) C4'-P energy: -58.206
bonds (distance) P-C4' energy: -58.530
flat angles C4'-P-C4' energy: -67.994
flat angles P-C4'-P energy: -50.258
tors. eta vs tors. theta energy: -61.974
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -788.268943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.268943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.821045 (E_RNA)
where:
Base-Base interactions energy: -524.901
where: short stacking energy: -203.867
Base-Backbone interact. energy: -2.135
local terms energy: -261.785500
where:
bonds (distance) C4'-P energy: -52.447
bonds (distance) P-C4' energy: -64.116
flat angles C4'-P-C4' energy: -67.082
flat angles P-C4'-P energy: -42.053
tors. eta vs tors. theta energy: -36.088
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -767.611050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.611050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.132481 (E_RNA)
where:
Base-Base interactions energy: -520.485
where: short stacking energy: -211.903
Base-Backbone interact. energy: -1.335
local terms energy: -246.312662
where:
bonds (distance) C4'-P energy: -47.312
bonds (distance) P-C4' energy: -47.336
flat angles C4'-P-C4' energy: -63.877
flat angles P-C4'-P energy: -41.337
tors. eta vs tors. theta energy: -46.451
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: 10, replica: 3
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -783.799076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.799076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.813501 (E_RNA)
where:
Base-Base interactions energy: -527.798
where: short stacking energy: -221.533
Base-Backbone interact. energy: -0.483
local terms energy: -256.532477
where:
bonds (distance) C4'-P energy: -48.997
bonds (distance) P-C4' energy: -52.778
flat angles C4'-P-C4' energy: -60.046
flat angles P-C4'-P energy: -38.634
tors. eta vs tors. theta energy: -56.077
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: 1, replica: 10
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -1241.771571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.771571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.256522 (E_RNA)
where:
Base-Base interactions energy: -858.671
where: short stacking energy: -351.452
Base-Backbone interact. energy: -3.026
local terms energy: -380.559472
where:
bonds (distance) C4'-P energy: -70.197
bonds (distance) P-C4' energy: -77.950
flat angles C4'-P-C4' energy: -77.422
flat angles P-C4'-P energy: -48.096
tors. eta vs tors. theta energy: -106.893
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -1210.733720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.733720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.294347 (E_RNA)
where:
Base-Base interactions energy: -850.465
where: short stacking energy: -346.793
Base-Backbone interact. energy: -0.552
local terms energy: -360.277211
where:
bonds (distance) C4'-P energy: -64.774
bonds (distance) P-C4' energy: -79.703
flat angles C4'-P-C4' energy: -67.178
flat angles P-C4'-P energy: -45.590
tors. eta vs tors. theta energy: -103.032
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: 3, replica: 2
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -1156.731269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.731269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.235143 (E_RNA)
where:
Base-Base interactions energy: -810.676
where: short stacking energy: -335.089
Base-Backbone interact. energy: -2.098
local terms energy: -344.461425
where:
bonds (distance) C4'-P energy: -57.657
bonds (distance) P-C4' energy: -70.260
flat angles C4'-P-C4' energy: -81.233
flat angles P-C4'-P energy: -40.793
tors. eta vs tors. theta energy: -94.518
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -1148.292668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.292668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.899108 (E_RNA)
where:
Base-Base interactions energy: -796.646
where: short stacking energy: -342.876
Base-Backbone interact. energy: 0.376
local terms energy: -352.629077
where:
bonds (distance) C4'-P energy: -60.268
bonds (distance) P-C4' energy: -63.680
flat angles C4'-P-C4' energy: -81.585
flat angles P-C4'-P energy: -49.823
tors. eta vs tors. theta energy: -97.273
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: 5, replica: 7
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -1019.356247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.356247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.788795 (E_RNA)
where:
Base-Base interactions energy: -690.962
where: short stacking energy: -296.425
Base-Backbone interact. energy: 0.908
local terms energy: -330.734723
where:
bonds (distance) C4'-P energy: -59.886
bonds (distance) P-C4' energy: -58.553
flat angles C4'-P-C4' energy: -78.695
flat angles P-C4'-P energy: -53.144
tors. eta vs tors. theta energy: -80.457
Dist. restrs. and SS energy: 1.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -918.997810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.997810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.616478 (E_RNA)
where:
Base-Base interactions energy: -599.492
where: short stacking energy: -263.737
Base-Backbone interact. energy: 0.246
local terms energy: -320.370218
where:
bonds (distance) C4'-P energy: -67.071
bonds (distance) P-C4' energy: -68.167
flat angles C4'-P-C4' energy: -70.650
flat angles P-C4'-P energy: -48.829
tors. eta vs tors. theta energy: -65.653
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -901.434909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.434909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.652887 (E_RNA)
where:
Base-Base interactions energy: -609.942
where: short stacking energy: -249.094
Base-Backbone interact. energy: -0.377
local terms energy: -291.333625
where:
bonds (distance) C4'-P energy: -54.625
bonds (distance) P-C4' energy: -73.916
flat angles C4'-P-C4' energy: -60.271
flat angles P-C4'-P energy: -32.882
tors. eta vs tors. theta energy: -69.640
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -779.345538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.345538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.808393 (E_RNA)
where:
Base-Base interactions energy: -524.428
where: short stacking energy: -222.217
Base-Backbone interact. energy: 0.000
local terms energy: -255.380923
where:
bonds (distance) C4'-P energy: -49.982
bonds (distance) P-C4' energy: -53.229
flat angles C4'-P-C4' energy: -53.793
flat angles P-C4'-P energy: -54.389
tors. eta vs tors. theta energy: -43.988
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -755.705820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.705820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.045771 (E_RNA)
where:
Base-Base interactions energy: -543.377
where: short stacking energy: -222.296
Base-Backbone interact. energy: -1.085
local terms energy: -211.583703
where:
bonds (distance) C4'-P energy: -45.548
bonds (distance) P-C4' energy: -54.623
flat angles C4'-P-C4' energy: -54.083
flat angles P-C4'-P energy: -19.179
tors. eta vs tors. theta energy: -38.151
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -742.746859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.746859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.402506 (E_RNA)
where:
Base-Base interactions energy: -496.599
where: short stacking energy: -209.679
Base-Backbone interact. energy: -1.296
local terms energy: -245.507936
where:
bonds (distance) C4'-P energy: -52.445
bonds (distance) P-C4' energy: -53.640
flat angles C4'-P-C4' energy: -57.899
flat angles P-C4'-P energy: -34.086
tors. eta vs tors. theta energy: -47.438
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: 1, replica: 10
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -1262.031431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.031431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.269791 (E_RNA)
where:
Base-Base interactions energy: -875.492
where: short stacking energy: -368.474
Base-Backbone interact. energy: -1.621
local terms energy: -385.156487
where:
bonds (distance) C4'-P energy: -71.323
bonds (distance) P-C4' energy: -74.883
flat angles C4'-P-C4' energy: -79.842
flat angles P-C4'-P energy: -50.156
tors. eta vs tors. theta energy: -108.953
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -1212.660159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.660159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.901858 (E_RNA)
where:
Base-Base interactions energy: -861.554
where: short stacking energy: -354.182
Base-Backbone interact. energy: -1.000
local terms energy: -350.347960
where:
bonds (distance) C4'-P energy: -60.893
bonds (distance) P-C4' energy: -64.007
flat angles C4'-P-C4' energy: -81.379
flat angles P-C4'-P energy: -44.834
tors. eta vs tors. theta energy: -99.235
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -1147.177446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.177446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.887676 (E_RNA)
where:
Base-Base interactions energy: -784.718
where: short stacking energy: -331.642
Base-Backbone interact. energy: -1.013
local terms energy: -362.156752
where:
bonds (distance) C4'-P energy: -72.967
bonds (distance) P-C4' energy: -70.093
flat angles C4'-P-C4' energy: -81.130
flat angles P-C4'-P energy: -42.736
tors. eta vs tors. theta energy: -95.231
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: 4
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -1137.110025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.110025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.476041 (E_RNA)
where:
Base-Base interactions energy: -778.767
where: short stacking energy: -339.834
Base-Backbone interact. energy: -0.951
local terms energy: -357.757844
where:
bonds (distance) C4'-P energy: -78.589
bonds (distance) P-C4' energy: -60.949
flat angles C4'-P-C4' energy: -71.356
flat angles P-C4'-P energy: -47.449
tors. eta vs tors. theta energy: -99.416
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -997.752650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.752650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.941447 (E_RNA)
where:
Base-Base interactions energy: -691.900
where: short stacking energy: -292.638
Base-Backbone interact. energy: 0.189
local terms energy: -306.230856
where:
bonds (distance) C4'-P energy: -58.131
bonds (distance) P-C4' energy: -59.805
flat angles C4'-P-C4' energy: -67.496
flat angles P-C4'-P energy: -50.009
tors. eta vs tors. theta energy: -70.790
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -934.662938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.662938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.995342 (E_RNA)
where:
Base-Base interactions energy: -628.084
where: short stacking energy: -265.496
Base-Backbone interact. energy: -0.634
local terms energy: -307.277741
where:
bonds (distance) C4'-P energy: -62.799
bonds (distance) P-C4' energy: -66.488
flat angles C4'-P-C4' energy: -70.380
flat angles P-C4'-P energy: -35.590
tors. eta vs tors. theta energy: -72.022
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -901.300586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.300586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.107817 (E_RNA)
where:
Base-Base interactions energy: -612.606
where: short stacking energy: -252.973
Base-Backbone interact. energy: -0.287
local terms energy: -289.215058
where:
bonds (distance) C4'-P energy: -62.443
bonds (distance) P-C4' energy: -65.888
flat angles C4'-P-C4' energy: -62.456
flat angles P-C4'-P energy: -35.889
tors. eta vs tors. theta energy: -62.539
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: 8, replica: 1
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -756.328655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.328655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.020915 (E_RNA)
where:
Base-Base interactions energy: -502.762
where: short stacking energy: -204.790
Base-Backbone interact. energy: 0.099
local terms energy: -254.358101
where:
bonds (distance) C4'-P energy: -66.702
bonds (distance) P-C4' energy: -63.278
flat angles C4'-P-C4' energy: -57.428
flat angles P-C4'-P energy: -38.659
tors. eta vs tors. theta energy: -28.291
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: 9, replica: 3
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -793.315935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.315935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.931223 (E_RNA)
where:
Base-Base interactions energy: -541.518
where: short stacking energy: -224.545
Base-Backbone interact. energy: 1.301
local terms energy: -256.713917
where:
bonds (distance) C4'-P energy: -53.184
bonds (distance) P-C4' energy: -51.712
flat angles C4'-P-C4' energy: -64.227
flat angles P-C4'-P energy: -35.880
tors. eta vs tors. theta energy: -51.712
Dist. restrs. and SS energy: 3.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -739.226843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.226843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.198558 (E_RNA)
where:
Base-Base interactions energy: -487.549
where: short stacking energy: -214.096
Base-Backbone interact. energy: 0.115
local terms energy: -252.764687
where:
bonds (distance) C4'-P energy: -48.963
bonds (distance) P-C4' energy: -47.908
flat angles C4'-P-C4' energy: -67.546
flat angles P-C4'-P energy: -41.506
tors. eta vs tors. theta energy: -46.842
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
out arg RESULTS//1/109-0853ced1_01
DONE
DONE
DONE
DONE
DONE
DONE